************************************************************************ *************** 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) : Sat Jan 18 07:26:54 2020 Host name : nazare106 * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIH/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 1 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=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=1.0 Atoms=1 H 0.00000000 0.0000000000 2.400 ******************************************************************* *********** 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: 3.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 3 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" Atomic type no. 2 -------------------- 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" 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 ---------------------------- 3 : 0.00000000 0.00000000 -0.30144956 Isotope 1 1 : 0.00000000 0.00000000 2.09855044 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 --------------- Li 7.016005 H 1.007825 Total mass: 8.023830 amu Natural abundance: 92.486 % 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 ---------------------------------------------------------------------- Li 1 3.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] H 1 1.0000 37 35 [6s3p2d1f|4s3p2d1f] ---------------------------------------------------------------------- total: 2 4.0000 120 105 ---------------------------------------------------------------------- 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 Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.3014495571 H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.0985504429 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 Li z 3 2 H z 6 Symmetry B1 ( 2) 3 Li x 1 4 H x 4 Symmetry B2 ( 3) 5 Li y 2 6 H y 5 Interatomic separations (in Angstrom): -------------------------------------- Li H ------ ------ Li : 0.000000 H : 1.270025 0.000000 Max interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr) between atoms 2 and 1, "H " and "Li ". Min HX interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: H Li 1.270025 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 1.421406 0.000000 1.000000 0.000000 IC 1.421406 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 355548.74 MHz ( 11.859830 cm-1) @ Nuclear repulsion energy : 1.250000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 46 24 24 11 Symmetry A1 ( 1) 1 Li s 1 2 Li s 2 3 Li s 3 4 Li s 4 5 Li s 5 6 Li pz 8 7 Li pz 11 8 Li pz 14 9 Li pz 17 10 Li dxx 18 11 Li dyy 21 12 Li dzz 23 13 Li dxx 24 14 Li dyy 27 15 Li dzz 29 16 Li dxx 30 17 Li dyy 33 18 Li dzz 35 19 Li fxxz 38 20 Li fyyz 43 21 Li fzzz 45 22 Li fxxz 48 23 Li fyyz 53 24 Li fzzz 55 25 Li g500 56 26 Li g500 59 27 Li g500 61 28 Li g500 66 29 Li g500 68 30 Li g500 70 31 H s 71 32 H s 72 33 H s 73 34 H s 74 35 H pz 77 36 H pz 80 37 H pz 83 38 H dxx 84 39 H dyy 87 40 H dzz 89 41 H dxx 90 42 H dyy 93 43 H dzz 95 44 H fxxz 98 45 H fyyz 103 46 H fzzz 105 Symmetry B1 ( 2) 47 Li px 6 48 Li px 9 49 Li px 12 50 Li px 15 51 Li dxz 20 52 Li dxz 26 53 Li dxz 32 54 Li fxxx 36 55 Li fxyy 39 56 Li fxzz 41 57 Li fxxx 46 58 Li fxyy 49 59 Li fxzz 51 60 Li g500 58 61 Li g500 63 62 Li g500 65 63 H px 75 64 H px 78 65 H px 81 66 H dxz 86 67 H dxz 92 68 H fxxx 96 69 H fxyy 99 70 H fxzz 101 Symmetry B2 ( 3) 71 Li py 7 72 Li py 10 73 Li py 13 74 Li py 16 75 Li dyz 22 76 Li dyz 28 77 Li dyz 34 78 Li fxxy 37 79 Li fyyy 42 80 Li fyzz 44 81 Li fxxy 47 82 Li fyyy 52 83 Li fyzz 54 84 Li g500 60 85 Li g500 67 86 Li g500 69 87 H py 76 88 H py 79 89 H py 82 90 H dyz 88 91 H dyz 94 92 H fxxy 97 93 H fyyy 102 94 H fyzz 104 Symmetry A2 ( 4) 95 Li dxy 19 96 Li dxy 25 97 Li dxy 31 98 Li fxyz 40 99 Li fxyz 50 100 Li g500 57 101 Li g500 62 102 Li g500 64 103 H dxy 85 104 H dxy 91 105 H fxyz 100 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z 1.19420177 3.03535794 10.12486426 Time used in DERHAM is 0.11 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 3569781 ( 23.0% ) HERMIT - Megabytes written: 40.878 Time used in TWOINT is 2.27 seconds Total CPU time used in HERMIT: 2.58 seconds Total wall time used in HERMIT: 0.67 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: 4 1 1 0 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 -2.495534 -0.577363 -0.165109 -0.065994 Huckel EWMO eigenvalues for symmetry : 2 -0.130000 Huckel EWMO eigenvalues for symmetry : 3 -0.130000 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Sat Jan 18 07:26:55 2020 Host name : nazare106 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 4 @ 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 105 | 46 24 24 11 @ Number of basis functions 105 | 46 24 24 11 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 2 | 2 0 0 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 4 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 0.84 seconds WALL time used in FORMSUP is 0.27 seconds @ 1 -7.93094335975 7.38D-01 -7.93D+00 2 0 0 0 Virial theorem: -V/T = 1.947530 @ MULPOP Li 0.59; H -0.59; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -7.96380698307 1.45D-01 -3.29D-02 2 0 0 0 Virial theorem: -V/T = 1.972357 @ MULPOP Li 0.33; H -0.33; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -7.96638441458 2.69D-02 -2.58D-03 2 0 0 0 Virial theorem: -V/T = 1.976099 @ MULPOP Li 0.27; H -0.27; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -7.96655946047 5.71D-03 -1.75D-04 2 0 0 0 Virial theorem: -V/T = 1.976502 @ MULPOP Li 0.25; H -0.25; ----------------------------------------------------------------------------- @ 5 -7.96657413390 1.39D-03 -1.47D-05 2 0 0 0 Virial theorem: -V/T = 1.976518 @ MULPOP Li 0.25; H -0.25; ----------------------------------------------------------------------------- @ 6 -7.96657526437 2.78D-04 -1.13D-06 2 0 0 0 Virial theorem: -V/T = 1.976539 @ MULPOP Li 0.26; H -0.26; ----------------------------------------------------------------------------- @ 7 -7.96657530996 3.25D-05 -4.56D-08 2 0 0 0 Virial theorem: -V/T = 1.976548 @ MULPOP Li 0.26; H -0.26; ----------------------------------------------------------------------------- @ 8 -7.96657531039 2.82D-06 -4.29D-10 2 0 0 0 Virial theorem: -V/T = 1.976549 @ MULPOP Li 0.26; H -0.26; ----------------------------------------------------------------------------- @ 9 -7.96657531039 4.02D-07 -2.60D-12 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -7.966575310394 4.02D-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 : 4 Orbital occupations : 2 0 0 0 Sym Hartree-Fock orbital energies 1 A1 -2.42132746 -0.31736045 -0.00040750 0.05135281 0.05854745 0.14667277 0.17011407 0.18039910 0.20699272 0.35262626 0.38948130 0.43078677 0.46161665 0.51079322 0.51288839 0.67489717 0.79534760 0.85359914 0.97442892 1.00093302 1.13941279 1.23264554 2 B1 0.03095132 0.10349820 0.17713688 0.28494560 0.45862881 0.49217624 0.49270446 0.66345182 0.99460569 1.07975601 1.25047315 1.27413108 1.35563593 1.46852305 1.53630102 1.97627746 2.49195873 3.34987097 4.36217085 5.08126251 3 B2 0.03095132 0.10349820 0.17713688 0.28494560 0.45862881 0.49217624 0.49270446 0.66345182 0.99460569 1.07975601 1.25047315 1.27413108 1.35563593 1.46852305 1.53630102 1.97627746 2.49195873 3.34987097 4.36217085 5.08126251 4 A2 0.17011407 0.46161665 0.51079322 1.00093302 1.23264554 1.24904228 1.35753195 1.98356257 2.81351698 6.35647225 8.71466212 E(LUMO) : -0.00040750 au (symmetry 1) - E(HOMO) : -0.31736045 au (symmetry 1) ------------------------------------------ gap : 0.31695295 au --- Writing SIRIFC interface file CPU and wall time for SCF : 1.271 0.379 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -7.966575310394 @ Nuclear repulsion: 1.250000000000 @ Electronic energy: -9.216575310394 @ Final gradient norm: 0.000000401537 Date and time (Linux) : Sat Jan 18 07:26:55 2020 Host name : nazare106 INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 18Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :s 1.0011 -0.0132 0.0048 0.0533 0.0222 0.0531 -0.0000 2 Li :s 0.0103 0.2266 0.0764 0.0352 -0.0658 0.1219 -0.0000 3 Li :s 0.0021 0.0895 10.4255 23.5096 29.1059 31.3421 -0.0000 4 Li :s -0.0182 0.3767 -17.8180 -44.4980 -48.3470 -55.6891 0.0000 5 Li :s 0.0007 0.0149 2.5557 4.9115 4.5969 3.9375 -0.0000 6 Li :pz -0.0211 0.0958 -0.0378 0.0061 0.0329 0.0200 -0.0000 7 Li :pz -0.0139 0.1579 0.3224 -1.5892 2.0806 -1.7815 0.0000 8 Li :pz -0.0006 0.0555 0.0908 -0.9899 1.8096 -1.0192 0.0000 9 Li :pz 0.0001 0.0032 -0.5432 1.1182 -1.2480 0.5897 -0.0000 10 Li :dxx -0.0001 -0.0035 -0.0335 -0.0080 -0.0794 -0.1844 -0.4081 11 Li :dyy -0.0001 -0.0035 -0.0335 -0.0080 -0.0794 -0.1844 0.4081 12 Li :dzz -0.0081 0.0168 0.0508 -0.3155 0.2376 -0.0523 0.0000 13 Li :dxx -0.0015 -0.0211 0.1171 0.2640 0.1405 1.1830 1.8312 14 Li :dyy -0.0015 -0.0211 0.1171 0.2640 0.1405 1.1830 -1.8312 15 Li :dzz 0.0021 -0.0164 -0.0503 0.7476 -0.1666 -0.7258 -0.0000 16 Li :dxx 0.0026 -0.0345 1.9213 4.9448 5.2586 6.0251 -0.9085 17 Li :dyy 0.0026 -0.0345 1.9213 4.9448 5.2586 6.0251 0.9085 18 Li :dzz 0.0019 -0.0264 2.0412 4.6170 5.5019 7.3368 -0.0000 19 Li :fxxz 0.0005 -0.0007 -0.0164 0.0694 -0.0806 0.1047 -0.0138 20 Li :fyyz 0.0005 -0.0007 -0.0164 0.0694 -0.0806 0.1047 0.0138 21 Li :fzzz -0.0028 0.0067 0.0033 -0.0140 0.0249 -0.0293 0.0000 22 Li :fxxz 0.0010 -0.0057 -0.0423 0.1715 -0.2235 0.2848 0.0413 23 Li :fyyz 0.0010 -0.0057 -0.0423 0.1715 -0.2235 0.2848 -0.0413 24 Li :fzzz 0.0006 -0.0038 -0.0280 0.1242 -0.1571 0.2520 -0.0000 25 Li :g500 0.0003 0.0004 -0.0074 0.0018 -0.0140 -0.0605 -0.1393 26 Li :g500 0.0006 0.0008 -0.0149 0.0036 -0.0281 -0.1211 0.0000 27 Li :g500 -0.0001 0.0017 0.0031 -0.0524 0.0195 0.0013 -0.1397 28 Li :g500 0.0003 0.0004 -0.0074 0.0018 -0.0140 -0.0605 0.1393 29 Li :g500 -0.0001 0.0017 0.0031 -0.0524 0.0195 0.0013 0.1397 30 Li :g500 -0.0010 0.0028 0.0150 -0.0713 0.0561 0.0388 0.0000 31 H :s 0.0241 0.8236 -0.1203 -0.0799 0.1069 0.1535 -0.0000 32 H :s -0.0022 -0.0325 0.0128 -0.0406 0.0470 -0.0908 0.0000 33 H :s 0.0322 -0.1826 -0.2849 1.2848 -1.6213 2.0225 -0.0000 34 H :s -0.0039 0.0046 -0.2645 0.7765 -1.1082 -1.2675 0.0000 35 H :pz 0.0002 0.0033 0.0065 -0.0122 0.0220 0.0477 -0.0000 36 H :pz -0.0046 -0.0223 -0.0239 0.0481 -0.0858 -0.1833 0.0000 37 H :pz -0.0128 0.0041 0.0996 -0.3932 0.5104 -0.4715 0.0000 41 H :dxx -0.0001 0.0020 0.0007 -0.0097 0.0093 -0.0287 0.0008 42 H :dyy -0.0001 0.0020 0.0007 -0.0097 0.0093 -0.0287 -0.0008 43 H :dzz 0.0012 0.0054 -0.0028 0.0102 -0.0120 0.0134 -0.0000 44 H :fxxz 0.0003 0.0019 0.0022 -0.0043 0.0078 0.0175 -0.0001 45 H :fyyz 0.0003 0.0019 0.0022 -0.0043 0.0078 0.0175 0.0001 46 H :fzzz 0.0002 0.0013 0.0026 -0.0052 0.0090 0.0167 -0.0000 Orbital 8 9 10 11 12 1 Li :s -0.0654 -0.0402 0.1860 0.1000 -0.0150 2 Li :s -0.2889 -0.0328 0.2381 0.3534 -0.2261 3 Li :s -59.0746 13.3581 35.7491 -52.4682 39.9727 4 Li :s 100.2708 -9.6703 -60.1496 92.3214 -67.1660 5 Li :s -6.5826 0.2352 2.6656 -4.6715 3.1817 6 Li :pz 0.0354 -0.1099 0.1133 0.0093 -0.0081 7 Li :pz -1.0378 5.5269 -7.1413 -3.2813 1.7876 8 Li :pz -0.3853 4.8912 1.6928 1.4460 0.9329 9 Li :pz 0.1781 -1.2982 -0.0116 -0.2003 -0.2565 10 Li :dxx -0.0272 -0.1566 0.0667 0.0975 0.5198 11 Li :dyy -0.0272 -0.1566 0.0667 0.0975 0.5198 12 Li :dzz 0.0428 0.7714 -1.7591 -1.5318 -0.3945 13 Li :dxx 0.2474 0.0998 1.1285 -0.0689 -2.6324 14 Li :dyy 0.2474 0.0998 1.1285 -0.0689 -2.6324 15 Li :dzz -0.9648 -1.3179 2.7938 4.7017 2.8335 16 Li :dxx -11.8246 0.9722 7.6134 -11.1437 8.8485 17 Li :dyy -11.8246 0.9722 7.6134 -11.1437 8.8485 18 Li :dzz -11.0631 2.8530 9.6811 -11.0886 7.6877 19 Li :fxxz 0.0615 -0.1955 0.4950 0.1942 -0.0782 20 Li :fyyz 0.0615 -0.1955 0.4950 0.1942 -0.0782 21 Li :fzzz -0.0296 0.0297 -0.2313 -0.1158 0.0335 22 Li :fxxz 0.1975 -0.5586 1.2982 0.5370 -0.2460 23 Li :fyyz 0.1975 -0.5586 1.2982 0.5370 -0.2460 24 Li :fzzz 0.1623 -0.3071 1.2791 0.4743 -0.2687 25 Li :g500 -0.0305 -0.0405 0.0095 0.0266 0.1929 26 Li :g500 -0.0610 -0.0810 0.0190 0.0531 0.3859 27 Li :g500 0.0132 0.0916 -0.2382 -0.3672 -0.0045 28 Li :g500 -0.0305 -0.0405 0.0095 0.0266 0.1929 29 Li :g500 0.0132 0.0916 -0.2382 -0.3672 -0.0045 30 Li :g500 0.0260 0.1863 -0.3717 -0.4526 -0.1794 31 H :s 0.0119 -0.3382 -0.2277 0.2040 0.2183 32 H :s -0.0468 0.1317 -0.3413 -0.1321 0.0524 33 H :s 1.3397 -3.7083 10.2663 4.4402 -1.5319 34 H :s -0.5932 -7.3785 -13.4793 -6.4238 -0.5018 35 H :pz 0.0145 0.1191 0.2159 0.0468 -0.0242 36 H :pz -0.0506 -0.4434 -0.8161 -0.1718 0.1087 37 H :pz -0.3238 1.4122 -2.1968 -0.9812 0.4502 40 H :dzz -0.0011 0.0012 -0.0105 -0.0013 0.0027 41 H :dxx -0.0122 0.0154 -0.1085 -0.0301 0.0182 42 H :dyy -0.0122 0.0154 -0.1085 -0.0301 0.0182 43 H :dzz 0.0052 -0.0438 0.0158 -0.0047 -0.0180 44 H :fxxz 0.0053 0.0425 0.0830 0.0210 -0.0080 45 H :fyyz 0.0053 0.0425 0.0830 0.0210 -0.0080 46 H :fzzz 0.0047 0.0461 0.0779 0.0168 -0.0088 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px 0.0177 -0.0680 -0.0244 -0.1014 0.0151 0.0371 0.0000 2 Li :px 0.1759 0.2910 -0.0142 -1.6377 0.0991 0.2473 0.0000 3 Li :px -0.5003 -2.1382 -0.2960 2.8163 -0.1290 0.0405 -0.0000 4 Li :px 1.2463 1.3165 0.1165 -0.9697 0.0373 -0.0177 0.0000 5 Li :dxz -0.0844 0.1045 -0.8069 -0.0761 -1.5411 -1.0242 0.0000 6 Li :dxz 0.3669 -0.4668 3.6438 0.4873 7.0548 4.9872 -0.0000 7 Li :dxz -0.1815 0.3261 -1.7708 -0.0655 -1.5347 -0.9724 0.0000 8 Li :fxxx -0.0088 -0.0288 0.0032 0.0722 -0.0444 0.0659 0.0822 9 Li :fxyy -0.0088 -0.0288 0.0032 0.0722 -0.0444 0.0659 -0.2466 10 Li :fxzz -0.0118 -0.0314 -0.0240 0.0980 0.1132 -0.1782 -0.0000 11 Li :fxxx 0.0233 0.0682 -0.0141 -0.1954 0.1339 -0.2095 -0.2632 12 Li :fxyy 0.0233 0.0682 -0.0141 -0.1954 0.1339 -0.2095 0.7895 13 Li :fxzz 0.0277 0.0594 0.0883 -0.2406 -0.5428 0.7364 0.0000 14 Li :g500 -0.0283 0.0368 -0.2755 -0.0339 -0.5456 -0.3498 0.0067 15 Li :g500 -0.0283 0.0368 -0.2755 -0.0339 -0.5456 -0.3498 -0.0200 16 Li :g500 -0.0288 0.0345 -0.2724 -0.0306 -0.5552 -0.3337 0.0000 17 H :px -0.0060 -0.0053 -0.0468 0.0294 0.1269 -0.2920 -0.0000 18 H :px 0.0246 0.0136 0.1641 -0.1196 -0.4693 1.1184 0.0000 19 H :px 0.0003 -0.0017 -0.1002 0.0073 0.3623 -0.6825 -0.0000 21 H :dxz -0.0019 -0.0033 -0.0024 0.0154 0.0270 -0.0310 -0.0000 22 H :fxxx -0.0023 -0.0017 -0.0170 0.0115 0.0472 -0.1106 -0.0004 23 H :fxyy -0.0023 -0.0017 -0.0170 0.0115 0.0472 -0.1106 0.0011 24 H :fxzz -0.0026 -0.0019 -0.0179 0.0119 0.0431 -0.1085 0.0000 Orbital 8 9 10 1 Li :px 0.3328 0.0325 0.0501 2 Li :px -0.1493 -0.2615 1.8288 3 Li :px 2.3507 0.0876 -0.0498 4 Li :px -0.6350 -0.0187 0.0112 5 Li :dxz -0.0857 2.9949 0.8252 6 Li :dxz 0.1896 -11.5918 -1.3484 7 Li :dxz -0.0012 1.4410 0.2223 8 Li :fxxx 0.1668 0.0114 0.0005 9 Li :fxyy 0.1668 0.0114 0.0005 10 Li :fxzz 0.2103 -0.1111 0.0581 11 Li :fxxx -0.4787 0.0111 -0.2286 12 Li :fxyy -0.4787 0.0111 -0.2286 13 Li :fxzz -0.5259 -0.0908 0.4967 14 Li :g500 -0.0319 1.0369 0.3179 15 Li :g500 -0.0319 1.0369 0.3179 16 Li :g500 -0.0215 1.0566 0.2701 17 H :px 0.0729 0.2937 -1.1118 18 H :px -0.2646 -1.0545 4.1361 19 H :px 0.0663 0.7909 -3.6133 20 H :dxz -0.0050 0.0004 -0.0101 21 H :dxz 0.0231 -0.0303 0.0508 22 H :fxxx 0.0266 0.1061 -0.4099 23 H :fxyy 0.0266 0.1061 -0.4099 24 H :fxzz 0.0286 0.1129 -0.4111 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py 0.0177 -0.0680 -0.0244 -0.1014 0.0151 0.0371 -0.0000 2 Li :py 0.1759 0.2910 -0.0142 -1.6377 0.0991 0.2473 0.0000 3 Li :py -0.5003 -2.1382 -0.2960 2.8163 -0.1290 0.0405 -0.0000 4 Li :py 1.2463 1.3165 0.1165 -0.9697 0.0373 -0.0177 0.0000 5 Li :dyz -0.0844 0.1045 -0.8069 -0.0761 -1.5411 -1.0242 -0.0000 6 Li :dyz 0.3669 -0.4668 3.6438 0.4873 7.0548 4.9872 -0.0000 7 Li :dyz -0.1815 0.3261 -1.7708 -0.0655 -1.5347 -0.9724 0.0000 8 Li :fxxy -0.0088 -0.0288 0.0032 0.0722 -0.0444 0.0659 -0.2466 9 Li :fyyy -0.0088 -0.0288 0.0032 0.0722 -0.0444 0.0659 0.0822 10 Li :fyzz -0.0118 -0.0314 -0.0240 0.0980 0.1132 -0.1782 -0.0000 11 Li :fxxy 0.0233 0.0682 -0.0141 -0.1954 0.1339 -0.2095 0.7895 12 Li :fyyy 0.0233 0.0682 -0.0141 -0.1954 0.1339 -0.2095 -0.2632 13 Li :fyzz 0.0277 0.0594 0.0883 -0.2406 -0.5428 0.7364 0.0000 14 Li :g500 -0.0283 0.0368 -0.2755 -0.0339 -0.5456 -0.3498 -0.0200 15 Li :g500 -0.0283 0.0368 -0.2755 -0.0339 -0.5456 -0.3498 0.0067 16 Li :g500 -0.0288 0.0345 -0.2724 -0.0306 -0.5552 -0.3337 0.0000 17 H :py -0.0060 -0.0053 -0.0468 0.0294 0.1269 -0.2920 -0.0000 18 H :py 0.0246 0.0136 0.1641 -0.1196 -0.4693 1.1184 0.0000 19 H :py 0.0003 -0.0017 -0.1002 0.0073 0.3623 -0.6825 -0.0000 21 H :dyz -0.0019 -0.0033 -0.0024 0.0154 0.0270 -0.0310 0.0000 22 H :fxxy -0.0023 -0.0017 -0.0170 0.0115 0.0472 -0.1106 0.0011 23 H :fyyy -0.0023 -0.0017 -0.0170 0.0115 0.0472 -0.1106 -0.0004 24 H :fyzz -0.0026 -0.0019 -0.0179 0.0119 0.0431 -0.1085 -0.0000 Orbital 8 9 10 1 Li :py 0.3328 0.0325 0.0501 2 Li :py -0.1493 -0.2615 1.8288 3 Li :py 2.3507 0.0876 -0.0498 4 Li :py -0.6350 -0.0187 0.0112 5 Li :dyz -0.0857 2.9949 0.8252 6 Li :dyz 0.1896 -11.5918 -1.3484 7 Li :dyz -0.0012 1.4410 0.2223 8 Li :fxxy 0.1668 0.0114 0.0005 9 Li :fyyy 0.1668 0.0114 0.0005 10 Li :fyzz 0.2103 -0.1111 0.0581 11 Li :fxxy -0.4787 0.0111 -0.2286 12 Li :fyyy -0.4787 0.0111 -0.2286 13 Li :fyzz -0.5259 -0.0908 0.4967 14 Li :g500 -0.0319 1.0369 0.3179 15 Li :g500 -0.0319 1.0369 0.3179 16 Li :g500 -0.0215 1.0566 0.2701 17 H :py 0.0729 0.2937 -1.1118 18 H :py -0.2646 -1.0545 4.1361 19 H :py 0.0663 0.7909 -3.6133 20 H :dyz -0.0050 0.0004 -0.0101 21 H :dyz 0.0231 -0.0303 0.0508 22 H :fxxy 0.0266 0.1061 -0.4099 23 H :fyyy 0.0266 0.1061 -0.4099 24 H :fyzz 0.0286 0.1129 -0.4111 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :dxy -0.8161 -1.6795 -0.8455 3.0864 -0.0475 0.0000 0.2552 2 Li :dxy 3.6624 7.7662 3.9513 -11.4993 0.2749 -0.0000 -0.8816 3 Li :dxy -1.8170 -1.6450 -0.7677 1.4384 -0.0345 0.0000 0.0924 4 Li :fxyz -0.0275 0.1692 -0.3817 -0.1418 -0.2093 0.0000 1.6050 5 Li :fxyz 0.0825 -0.6063 1.1398 0.0816 0.2101 -0.0000 -1.0098 6 Li :g500 -0.2787 -0.5871 -0.2910 1.0738 -0.1380 0.2887 0.0653 7 Li :g500 -0.2787 -0.5871 -0.2910 1.0738 -0.1380 -0.2887 0.0653 8 Li :g500 -0.2794 -0.5724 -0.3317 1.0837 0.6611 -0.0000 0.2177 9 H :dxy -0.0004 0.0004 -0.0019 0.0017 0.0229 0.0000 0.0113 10 H :dxy 0.0015 -0.0050 0.0238 -0.0041 -0.1549 0.0000 -0.0725 11 H :fxyz -0.0002 0.0042 -0.0075 -0.0025 0.0157 -0.0000 0.0199 Orbital 8 9 10 1 Li :dxy -0.8190 -0.3271 0.1260 2 Li :dxy 9.8995 0.4171 0.3198 3 Li :dxy -0.9553 -0.0290 -0.0248 4 Li :fxyz -0.0071 -0.6896 0.2671 5 Li :fxyz -0.0049 0.1650 -0.1628 6 Li :g500 -1.0931 0.0014 -0.0497 7 Li :g500 -1.0931 0.0014 -0.0497 8 Li :g500 -1.1020 -0.4021 0.0041 9 H :dxy -0.0033 -0.1610 -0.0739 10 H :dxy 0.0283 1.4473 -0.1064 11 H :fxyz 0.0031 0.0060 1.0185 Total CPU time used in SIRIUS : 1.37 seconds Total wall time used in SIRIUS : 0.40 seconds Date and time (Linux) : Sat Jan 18 07:26:55 2020 Host name : nazare106 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 -2.4213 In total frozen-core per symmetry-class: 1 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 44 Number of t2 amplitudes : 1656 Total number of amplitudes in ccsd : 1700 Iter. 1: Coupled cluster MP2 energy : -7.9963668337585005 Iter. 1: Coupled cluster CC2 energy : -7.9963640613197535 Iter. 2: Coupled cluster CC2 energy : -7.9964302093095068 Iter. 3: Coupled cluster CC2 energy : -7.9964329434608743 Iter. 4: Coupled cluster CC2 energy : -7.9964316819875307 Iter. 5: Coupled cluster CC2 energy : -7.9964319126892756 Iter. 6: Coupled cluster CC2 energy : -7.9964319780776885 Iter. 7: Coupled cluster CC2 energy : -7.9964319680359690 Iter. 8: Coupled cluster CC2 energy : -7.9964319693671841 CC2 energy converged to within 0.10D-07 is -7.996431969367 Final 2-norm of the CC vector function: 2.12191688D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9665753104 Total MP2 energy: -7.9963668338 Total CC2 energy: -7.9964319694 +--------------------------------------------+ ! 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: 1700 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1562554793 4.2519278813 2 0.2400434565 6.5319147211 3 0.2574913185 7.0066951992 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.840176490097814 @@ 1 2 -7.756388512898474 @@ 1 3 -7.738940650837639 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2001 % Double Excitation Contribution : 3.7999 % ||T1||/||T2|| : 5.0316 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.835933 | | 1 1 | 3 1 | 3 | | -0.460695 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.068071 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.093846 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.059293 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.064192 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.044161 | | 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | 0.040241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.196163 Printed all double excitations greater than 0.038986 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8206 % Double Excitation Contribution : 4.1794 % ||T1||/||T2|| : 4.7882 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.196819 | | 1 1 | 2 1 | 2 | | 0.912824 | | 1 1 | 6 1 | 6 | | 0.207966 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.082607 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.055709 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.056113 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.072286 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.088335 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.059882 | | 1 1 1 1 | 13 2 1 1 | 13 2 | 80 | -0.045191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.195776 Printed all double excitations greater than 0.040887 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.0067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0975 % Double Excitation Contribution : 3.9025 % ||T1||/||T2|| : 4.9623 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.468061 | | 1 1 | 2 1 | 2 | | -0.218358 | | 1 1 | 3 1 | 3 | | 0.793014 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.049484 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.043508 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.041363 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.057555 | | 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | 0.059417 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.063058 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.074582 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.046254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.196059 Printed all double excitations greater than 0.039510 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3356 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1382787415 3.7627559621 2 0.2240023937 6.0954152002 3 0.2524468956 6.8694294694 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.858153227901139 @@ 1 2 -7.772429575620747 @@ 1 3 -7.743985073744253 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4995 % Double Excitation Contribution (+/-): 0.0000 % / 0.5005 % ||T1||/||T2|| : 14.0999 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.793773 | | 1 1 | 3 1 | 3 | | -0.506824 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.017271 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.025602 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.025371 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.021125 | | 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | 0.018792 | | 1 1 1 1 | 13 1 1 1 | 13 1 | (-) 79 | -0.015841 | | 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | -0.015949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9433 Printed all single excitations greater than 0.199499 Printed all double excitations greater than 0.014149 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0954 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2771 % Double Excitation Contribution (+/-): 0.0000 % / 0.7229 % ||T1||/||T2|| : 11.7185 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.862473 | | 1 1 | 4 1 | 4 | | -0.255441 | | 1 1 | 6 1 | 6 | | 0.203845 | | 1 1 | 7 1 | 7 | | 0.294453 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.035412 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.026245 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.026573 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.032532 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.027240 | | 1 1 1 1 | 13 2 1 1 | 13 2 | (-) 80 | -0.021772 | | 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | 0.017064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.199276 Printed all double excitations greater than 0.017005 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.8694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8915 % Double Excitation Contribution (+/-): 0.0000 % / 1.1085 % ||T1||/||T2|| : 9.4453 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.574143 | | 1 1 | 3 1 | 3 | | 0.723061 | | 1 1 | 6 1 | 6 | | 0.259339 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.055632 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.029469 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.033929 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.021160 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.025529 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.025910 | | 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.026042 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.022275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.198888 Printed all double excitations greater than 0.021057 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1344 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1919583419 5.2234521936 2 0.2701126758 7.3501398003 3 0.3166417507 8.6162603342 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.804473627473740 @@ 2 2 -7.726319293600992 @@ 2 3 -7.679790218704821 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5941 % Double Excitation Contribution : 4.4059 % ||T1||/||T2|| : 4.6580 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.761151 | | 2 1 | 2 1 | 2 | | -0.559842 | | 2 1 | 3 1 | 3 | | -0.196135 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.067509 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.058309 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.064124 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.062990 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.046557 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.049438 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.043837 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.045766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.195544 Printed all double excitations greater than 0.041980 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6244 % Double Excitation Contribution : 4.3756 % ||T1||/||T2|| : 4.6748 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.601467 | | 2 1 | 2 1 | 2 | | 0.722069 | | 2 1 | 4 1 | 4 | | 0.253486 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.056611 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.048929 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.042851 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.052629 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.060848 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.042944 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.057180 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.057470 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.054980 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.058373 | | 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.042647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.195575 Printed all double excitations greater than 0.041836 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9730 % Double Excitation Contribution : 4.0270 % ||T1||/||T2|| : 4.8819 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.948182 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.061687 | | 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | -0.052521 | | 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.057145 | | 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.069604 | | 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.088060 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.059211 | | 2 1 1 1 | 5 5 1 1 | 5 5 | 101 | -0.050996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.195932 Printed all double excitations greater than 0.040135 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2664 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1720207925 4.6809238766 2 0.2624832201 7.1425317509 3 0.3055545528 8.3145623336 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.824411176874077 @@ 2 2 -7.733948749263788 @@ 2 3 -7.690877416557921 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6809 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4593 % Double Excitation Contribution (+/-): 0.0000 % / 0.5407 % ||T1||/||T2|| : 13.5631 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.662193 | | 2 1 | 2 1 | 2 | | -0.612777 | | 2 1 | 3 1 | 3 | | -0.320262 | | 2 1 | 4 1 | 4 | | -0.235308 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.020631 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.019134 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.020821 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.024225 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.017934 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.016704 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.199459 Printed all double excitations greater than 0.014706 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9693 % Double Excitation Contribution (+/-): 0.0000 % / 1.0307 % ||T1||/||T2|| : 9.7992 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.734764 | | 2 1 | 2 1 | 2 | | 0.562516 | | 2 1 | 3 1 | 3 | | 0.217955 | | 2 1 | 4 1 | 4 | | 0.262003 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033150 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.022659 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.031181 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.032408 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.037333 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.026970 | | 2 1 1 1 | 13 1 1 1 | 13 1 | (-) 13 | 0.020443 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.021416 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.020628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.198967 Printed all double excitations greater than 0.020304 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1734 % Double Excitation Contribution (+/-): 0.0000 % / 0.8266 % ||T1||/||T2|| : 10.9532 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | -0.411541 | | 2 1 | 3 1 | 3 | | 0.879856 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.019167 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.021135 | | 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.031485 | | 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.028070 | | 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.027839 | | 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.029484 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.025360 | | 2 1 1 1 | 5 5 1 1 | 5 5 | (-) 101 | 0.018238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.199172 Printed all double excitations greater than 0.018184 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1344 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1919583419 5.2234521936 2 0.2701126758 7.3501398003 3 0.3166417507 8.6162603342 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.804473627473739 @@ 3 2 -7.726319293600990 @@ 3 3 -7.679790218704801 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5941 % Double Excitation Contribution : 4.4059 % ||T1||/||T2|| : 4.6580 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.761151 | | 3 1 | 2 1 | 2 | | -0.559842 | | 3 1 | 3 1 | 3 | | -0.196135 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.067509 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.058309 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.064124 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.062990 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.046557 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.049438 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.043837 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.045766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.195544 Printed all double excitations greater than 0.041980 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6244 % Double Excitation Contribution : 4.3756 % ||T1||/||T2|| : 4.6748 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.601467 | | 3 1 | 2 1 | 2 | | 0.722069 | | 3 1 | 4 1 | 4 | | 0.253486 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.056611 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.048929 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.042851 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.052629 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.060848 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.042944 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.057180 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.057470 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.054980 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.058373 | | 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.042647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.195575 Printed all double excitations greater than 0.041836 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9730 % Double Excitation Contribution : 4.0270 % ||T1||/||T2|| : 4.8819 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.948182 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.061687 | | 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | -0.052521 | | 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.057145 | | 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.069604 | | 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.088060 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.059211 | | 3 1 1 1 | 5 5 1 1 | 5 5 | 101 | -0.050996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.195932 Printed all double excitations greater than 0.040135 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2664 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1720207925 4.6809238766 2 0.2624832201 7.1425317509 3 0.3055545528 8.3145623336 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.824411176874077 @@ 3 2 -7.733948749263790 @@ 3 3 -7.690877416557910 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6809 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4593 % Double Excitation Contribution (+/-): 0.0000 % / 0.5407 % ||T1||/||T2|| : 13.5631 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.662193 | | 3 1 | 2 1 | 2 | | -0.612777 | | 3 1 | 3 1 | 3 | | -0.320262 | | 3 1 | 4 1 | 4 | | -0.235308 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.020631 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.019134 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.020821 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.024225 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.017934 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.016704 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.199459 Printed all double excitations greater than 0.014706 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9693 % Double Excitation Contribution (+/-): 0.0000 % / 1.0307 % ||T1||/||T2|| : 9.7992 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.734764 | | 3 1 | 2 1 | 2 | | 0.562516 | | 3 1 | 3 1 | 3 | | 0.217955 | | 3 1 | 4 1 | 4 | | 0.262003 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033150 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.022659 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.031181 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.032408 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.037333 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.026970 | | 3 1 1 1 | 13 1 1 1 | 13 1 | (-) 13 | 0.020443 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.021416 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.020628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.198967 Printed all double excitations greater than 0.020304 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1734 % Double Excitation Contribution (+/-): 0.0000 % / 0.8266 % ||T1||/||T2|| : 10.9532 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | -0.411541 | | 3 1 | 3 1 | 3 | | 0.879856 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.019167 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.021135 | | 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.031485 | | 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.028070 | | 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.027839 | | 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.029484 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.025360 | | 3 1 1 1 | 5 5 1 1 | 5 5 | (-) 101 | 0.018238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.199172 Printed all double excitations greater than 0.018184 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1071 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 36 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3141016925 8.5471418357 2 0.5748734109 15.6431012561 3 0.5969179430 16.2429634899 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.682330276865367 @@ 4 2 -7.421558558467853 @@ 4 3 -7.399514026326341 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6510 % Double Excitation Contribution : 4.3490 % ||T1||/||T2|| : 4.6897 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.967556 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.078626 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | -0.050239 | | 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.069340 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.079855 | | 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.078064 | | 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.059224 | | 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | 0.043305 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 589 | -0.046170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.195603 Printed all double excitations greater than 0.041709 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1485 % Double Excitation Contribution : 4.8515 % ||T1||/||T2|| : 4.4286 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.790269 | | 4 1 | 3 1 | 3 | | 0.548337 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.045182 | | 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | -0.059746 | | 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | 0.055785 | | 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | 0.057767 | | 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | -0.057074 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.195088 Printed all double excitations greater than 0.044052 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7186 % Double Excitation Contribution : 4.2814 % ||T1||/||T2|| : 4.7283 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | -0.564101 | | 4 1 | 3 1 | 3 | | 0.795430 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | -0.043204 | | 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.048677 | | 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | -0.043963 | | 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.041533 | | 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | 0.043599 | | 4 1 1 1 | 1 9 1 1 | 1 9 | 665 | -0.046932 | | 4 1 1 1 | 3 9 1 1 | 3 9 | 667 | 0.043398 | | 4 1 1 1 | 4 9 1 1 | 4 9 | 668 | 0.052320 | | 4 1 1 1 | 7 9 1 1 | 7 9 | 671 | -0.059376 | | 4 1 1 1 | 9 9 1 1 | 9 9 | 673 | 0.043181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.195672 Printed all double excitations greater than 0.041383 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2131 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3149445184 8.5700762941 2 0.5745668311 15.6347587951 3 0.5957807173 16.2120180034 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.681487451002079 @@ 4 2 -7.421865138276472 @@ 4 3 -7.400651252065877 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1265 % Double Excitation Contribution (+/-): 0.0000 % / 0.8735 % ||T1||/||T2|| : 10.6527 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.983936 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.035059 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | 0.023409 | | 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.031927 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.034468 | | 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.038803 | | 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.028457 | | 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | -0.022060 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 589 | 0.022758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.199125 Printed all double excitations greater than 0.018692 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2271 % Double Excitation Contribution (+/-): 0.0000 % / 0.7729 % ||T1||/||T2|| : 11.3308 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.731987 | | 4 1 | 3 1 | 3 | | 0.653771 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.024987 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.022532 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.024882 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.025002 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.018508 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.018079 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.019537 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.199226 Printed all double excitations greater than 0.017583 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2120 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2051 % Double Excitation Contribution (+/-): 0.0000 % / 0.7949 % ||T1||/||T2|| : 11.1715 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | -0.663129 | | 4 1 | 3 1 | 3 | | 0.739062 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.024779 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.022469 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.024334 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.025014 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.018336 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.022174 | | 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | -0.020487 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.021076 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.023488 | | 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.018729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.199204 Printed all double excitations greater than 0.017831 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 44 Number of t2 amplitudes : 1656 Total number of amplitudes in ccsd : 1700 Iter. 1: Coupled cluster RSTAR energy : -7.9964319693671841 Iter. 1: Coupled cluster CCSD energy : -8.0012139171176333 Iter. 2: Coupled cluster CCSD energy : -8.0038032477857630 Iter. 3: Coupled cluster CCSD energy : -8.0038652473235281 Iter. 4: Coupled cluster CCSD energy : -8.0038923271970788 Iter. 5: Coupled cluster CCSD energy : -8.0038998550132447 Iter. 6: Coupled cluster CCSD energy : -8.0038995395453387 Iter. 7: Coupled cluster CCSD energy : -8.0038995480568094 CCSD energy converged to within 0.10D-07 is -8.003899548057 Final 2-norm of the CC vector function: 6.75058991D-05 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9665753104 Total RSTAR energy: -7.9964319694 Total CCSD energy: -8.0038995481 +--------------------------------------------+ ! 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: 1700 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 0.1473080230 4.0084552121 2 0.2328002087 6.3348159219 3 0.2515818272 6.8458897597 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.856591525016935 @@ 1 2 -7.771099339401766 @@ 1 3 -7.752317720874958 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3905 % Double Excitation Contribution : 8.6095 % ||T1||/||T2|| : 3.2581 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.809006 | | 1 1 | 3 1 | 3 | | -0.457365 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.080655 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.124096 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.085413 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.102546 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.065033 | | 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | 0.071653 | | 1 1 1 1 | 13 1 1 1 | 13 1 | 79 | -0.064365 | | 1 1 1 1 | 16 1 1 1 | 16 1 | 121 | -0.059368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.191197 Printed all double excitations greater than 0.058684 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5714 % Double Excitation Contribution : 8.4286 % ||T1||/||T2|| : 3.2961 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.896750 | | 1 1 | 6 1 | 6 | | 0.205576 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.099009 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.058361 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.081652 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.096216 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.125676 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.087923 | | 1 1 1 1 | 10 2 1 1 | 10 2 | 47 | 0.062268 | | 1 1 1 1 | 13 2 1 1 | 13 2 | 80 | -0.081166 | | 1 1 1 1 | 15 2 1 1 | 15 2 | 107 | 0.059421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.191386 Printed all double excitations greater than 0.058064 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.8459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4777 % Double Excitation Contribution : 7.5223 % ||T1||/||T2|| : 3.5062 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.484037 | | 1 1 | 3 1 | 3 | | 0.769042 | | 1 1 | 6 1 | 6 | | 0.192334 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.064097 | | 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | 0.074656 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.080117 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.109261 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.065673 | | 1 1 1 1 | 10 3 1 1 | 10 3 | 48 | 0.065700 | | 1 1 1 1 | 13 3 1 1 | 13 3 | 81 | -0.064495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9505 Printed all single excitations greater than 0.192331 Printed all double excitations greater than 0.054854 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3356 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 0.1347596982 3.6669979236 2 0.2193568169 5.9690026242 3 0.2473538396 6.7308403655 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.869139849861862 @@ 1 2 -7.784542731139839 @@ 1 3 -7.756545708443074 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7711 % Double Excitation Contribution (+/-): 0.0000 % / 1.2289 % ||T1||/||T2|| : 8.9650 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.799050 | | 1 1 | 3 1 | 3 | | -0.504295 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.023505 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.034641 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.039832 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.032531 | | 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | 0.028991 | | 1 1 1 1 | 13 1 1 1 | 13 1 | (-) 79 | -0.028824 | | 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | 0.024083 | | 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | -0.028425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9488 Printed all single excitations greater than 0.198767 Printed all double excitations greater than 0.022171 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3647 % Double Excitation Contribution (+/-): 0.0000 % / 1.6353 % ||T1||/||T2|| : 7.7556 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.871575 | | 1 1 | 4 1 | 4 | | -0.250196 | | 1 1 | 6 1 | 6 | | 0.205561 | | 1 1 | 7 1 | 7 | | 0.285684 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045115 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.040057 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.035235 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.048005 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.038038 | | 1 1 1 1 | 10 2 1 1 | 10 2 | (-) 47 | 0.029948 | | 1 1 1 1 | 13 2 1 1 | 13 2 | (-) 80 | -0.037879 | | 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | 0.028321 | | 1 1 1 1 | 16 2 1 1 | 16 2 | (-) 122 | -0.025938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.198358 Printed all double excitations greater than 0.025576 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.7308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9425 % Double Excitation Contribution (+/-): 0.0000 % / 2.0575 % ||T1||/||T2|| : 6.8995 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.568902 | | 1 1 | 3 1 | 3 | | 0.727785 | | 1 1 | 6 1 | 6 | | 0.255394 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.064452 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.033753 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.046567 | | 1 1 1 1 | 13 1 1 1 | 13 1 | (-) 79 | -0.028757 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.032645 | | 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.036939 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.031644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.197932 Printed all double excitations greater than 0.028688 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1344 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 0.1832901997 4.9875800449 2 0.2636840000 7.1752066347 3 0.3081719129 8.3857843258 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.820609348397373 @@ 2 2 -7.740215548032666 @@ 2 3 -7.695727635114995 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0184 % Double Excitation Contribution : 8.9816 % ||T1||/||T2|| : 3.1834 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.730840 | | 2 1 | 2 1 | 2 | | -0.555928 | | 2 1 | 3 1 | 3 | | -0.203035 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.077448 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.075014 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.077742 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.092862 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.065312 | | 2 1 1 1 | 10 1 1 1 | 10 1 | 10 | 0.060408 | | 2 1 1 1 | 13 1 1 1 | 13 1 | 13 | -0.063163 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.063563 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.060679 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.062963 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.067016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.190807 Printed all double excitations greater than 0.059939 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7179 % Double Excitation Contribution : 8.2821 % ||T1||/||T2|| : 3.3278 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.606971 | | 2 1 | 2 1 | 2 | | 0.690326 | | 2 1 | 4 1 | 4 | | 0.251106 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.059547 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.060786 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.082181 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.060591 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.070670 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.072294 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.071188 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.084026 | | 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.058733 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 54 | 0.060610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.191539 Printed all double excitations greater than 0.057557 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5090 % Double Excitation Contribution : 8.4910 % ||T1||/||T2|| : 3.2829 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.921020 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.086515 | | 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | -0.064186 | | 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.086712 | | 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.094896 | | 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.128080 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.088017 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 98 | 0.065580 | | 2 1 1 1 | 5 5 1 1 | 5 5 | 101 | -0.087743 | | 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.064520 | | 2 1 1 1 | 8 5 1 1 | 8 5 | 104 | -0.060057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.191321 Printed all double excitations greater than 0.058278 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2664 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 0.1664624116 4.5296726388 2 0.2571906301 6.9985130501 3 0.2983409395 8.1182699301 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.837437136447336 @@ 2 2 -7.746708917984166 @@ 2 3 -7.705558608565390 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4305 % Double Excitation Contribution (+/-): 0.0000 % / 1.5695 % ||T1||/||T2|| : 7.9193 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.664710 | | 2 1 | 2 1 | 2 | | -0.610707 | | 2 1 | 3 1 | 3 | | -0.310877 | | 2 1 | 4 1 | 4 | | -0.229827 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.030320 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.029844 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030850 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.038887 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.027841 | | 2 1 1 1 | 13 1 1 1 | 13 1 | (-) 13 | 0.026386 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.025383 | | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.025858 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.031360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.198424 Printed all double excitations greater than 0.025056 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9861 % Double Excitation Contribution (+/-): 0.0000 % / 2.0139 % ||T1||/||T2|| : 6.9754 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.723514 | | 2 1 | 2 1 | 2 | | 0.571824 | | 2 1 | 3 1 | 3 | | 0.204636 | | 2 1 | 4 1 | 4 | | 0.267163 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036801 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.037266 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.037833 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.049723 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.036216 | | 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | -0.028422 | | 2 1 1 1 | 13 1 1 1 | 13 1 | (-) 13 | 0.034765 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.032385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.197976 Printed all double excitations greater than 0.028382 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1183 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0290 % Double Excitation Contribution (+/-): 0.0000 % / 1.9710 % ||T1||/||T2|| : 7.0523 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | -0.384733 | | 2 1 | 3 1 | 3 | | 0.885056 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.028517 | | 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.044394 | | 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.042657 | | 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.040392 | | 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.050132 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.038495 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | -0.031403 | | 2 1 1 1 | 5 5 1 1 | 5 5 | (-) 101 | 0.035283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.198019 Printed all double excitations greater than 0.028079 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1344 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 0.1832901997 4.9875800449 2 0.2636840000 7.1752066347 3 0.3081719129 8.3857843258 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.820609348397373 @@ 3 2 -7.740215548032661 @@ 3 3 -7.695727635115001 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0184 % Double Excitation Contribution : 8.9816 % ||T1||/||T2|| : 3.1834 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.730840 | | 3 1 | 2 1 | 2 | | -0.555928 | | 3 1 | 3 1 | 3 | | -0.203035 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.077448 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.075014 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.077742 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.092862 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.065312 | | 3 1 1 1 | 10 1 1 1 | 10 1 | 10 | 0.060408 | | 3 1 1 1 | 13 1 1 1 | 13 1 | 13 | -0.063163 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.063563 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.060679 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.062963 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.067016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.190807 Printed all double excitations greater than 0.059939 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7179 % Double Excitation Contribution : 8.2821 % ||T1||/||T2|| : 3.3278 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.606971 | | 3 1 | 2 1 | 2 | | 0.690326 | | 3 1 | 4 1 | 4 | | 0.251106 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.059547 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.060786 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.082181 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.060591 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.070670 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.072294 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.071188 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.084026 | | 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.058733 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 54 | 0.060610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.191539 Printed all double excitations greater than 0.057557 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5090 % Double Excitation Contribution : 8.4910 % ||T1||/||T2|| : 3.2829 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.921020 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.086515 | | 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | -0.064186 | | 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.086712 | | 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.094896 | | 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.128080 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.088017 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 98 | 0.065580 | | 3 1 1 1 | 5 5 1 1 | 5 5 | 101 | -0.087743 | | 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.064520 | | 3 1 1 1 | 8 5 1 1 | 8 5 | 104 | -0.060057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.191321 Printed all double excitations greater than 0.058278 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2664 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 0.1664624116 4.5296726388 2 0.2571906301 6.9985130501 3 0.2983409395 8.1182699301 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.837437136447337 @@ 3 2 -7.746708917984162 @@ 3 3 -7.705558608565392 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4305 % Double Excitation Contribution (+/-): 0.0000 % / 1.5695 % ||T1||/||T2|| : 7.9193 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.664710 | | 3 1 | 2 1 | 2 | | -0.610707 | | 3 1 | 3 1 | 3 | | -0.310877 | | 3 1 | 4 1 | 4 | | -0.229827 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.030320 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.029844 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030850 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.038887 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.027841 | | 3 1 1 1 | 13 1 1 1 | 13 1 | (-) 13 | 0.026386 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.025383 | | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.025858 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.031360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.198424 Printed all double excitations greater than 0.025056 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9861 % Double Excitation Contribution (+/-): 0.0000 % / 2.0139 % ||T1||/||T2|| : 6.9754 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.723514 | | 3 1 | 2 1 | 2 | | 0.571824 | | 3 1 | 3 1 | 3 | | 0.204636 | | 3 1 | 4 1 | 4 | | 0.267163 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036801 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.037266 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.037833 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.049723 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.036216 | | 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | -0.028422 | | 3 1 1 1 | 13 1 1 1 | 13 1 | (-) 13 | 0.034765 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.032385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.197976 Printed all double excitations greater than 0.028382 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1183 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0290 % Double Excitation Contribution (+/-): 0.0000 % / 1.9710 % ||T1||/||T2|| : 7.0523 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | -0.384733 | | 3 1 | 3 1 | 3 | | 0.885056 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.028517 | | 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.044394 | | 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.042657 | | 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.040392 | | 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.050132 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.038495 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | -0.031403 | | 3 1 1 1 | 5 5 1 1 | 5 5 | (-) 101 | 0.035283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.198019 Printed all double excitations greater than 0.028079 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1071 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 0.3067612198 8.3473974138 2 0.5549540217 15.1010671037 3 0.5834915838 15.8776136699 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.697138328215366 @@ 4 2 -7.448945526342141 @@ 4 3 -7.420407964262087 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5208 % Double Excitation Contribution : 8.4792 % ||T1||/||T2|| : 3.2853 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.945796 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.094893 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | -0.059343 | | 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.092749 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.096854 | | 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.119188 | | 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.085071 | | 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | 0.074057 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 589 | -0.081847 | | 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | 0.061911 | | 4 1 1 1 | 5 2 1 1 | 5 2 | 592 | -0.065240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.191333 Printed all double excitations greater than 0.058238 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 67.9788 % Double Excitation Contribution : 32.0212 % ||T1||/||T2|| : 1.4570 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.511810 | | 4 1 | 3 1 | 3 | | 0.624805 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.138448 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.138449 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.181226 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.148597 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.148597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8762 Printed all single excitations greater than 0.164899 Printed all double excitations greater than 0.113174 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.2607 % Double Excitation Contribution : 16.7393 % ||T1||/||T2|| : 2.2302 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | -0.800180 | | 4 1 | 3 1 | 3 | | 0.434058 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.086443 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.086443 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.081955 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.088257 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.088257 | | 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | -0.086236 | | 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.088124 | | 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | -0.085771 | | 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.088317 | | 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | 0.100426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.182495 Printed all double excitations greater than 0.081827 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2131 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 0.3066090171 8.3432557657 2 0.5661759542 15.4064314201 3 0.5867662925 15.9667230272 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.697290530987687 @@ 4 2 -7.437723593860792 @@ 4 3 -7.417133255537480 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8939 % Double Excitation Contribution (+/-): 0.0000 % / 2.1061 % ||T1||/||T2|| : 6.8177 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.977491 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.048320 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | 0.030214 | | 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.047411 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.048901 | | 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.061207 | | 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.043591 | | 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | -0.038271 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 589 | 0.041958 | | 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.031901 | | 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | 0.033754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.197883 Printed all double excitations greater than 0.029025 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4064 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9796 % Double Excitation Contribution (+/-): 0.0000 % / 2.0204 % ||T1||/||T2|| : 6.9638 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.740986 | | 4 1 | 3 1 | 3 | | 0.633392 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.036475 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.035525 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.036949 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.043196 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.030061 | | 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | -0.030276 | | 4 1 1 1 | 2 6 1 1 | 2 6 | (-) 633 | 0.028737 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.029836 | | 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | -0.028736 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.029403 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.035358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.197969 Printed all double excitations greater than 0.028428 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8858 % Double Excitation Contribution (+/-): 0.0000 % / 2.1142 % ||T1||/||T2|| : 6.8044 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | -0.641315 | | 4 1 | 3 1 | 3 | | 0.749093 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.032200 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.031477 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.033117 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.039210 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.035351 | | 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | -0.034504 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.034723 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.044421 | | 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.031875 | | 4 1 1 1 | 2 10 1 1 | 2 10 | (-) 677 | 0.030119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.197875 Printed all double excitations greater than 0.029081 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 44 Number of t2 amplitudes : 1656 Total number of amplitudes in ccsd : 1700 Iter. 1: Coupled cluster RSTAR energy : -8.0038995480568094 Iter. 1: Coupled cluster CC3 energy : -8.0039001228853905 Iter. 2: Coupled cluster CC3 energy : -8.0039003652554701 Iter. 3: Coupled cluster CC3 energy : -8.0039005819085762 Iter. 4: Coupled cluster CC3 energy : -8.0039005725881758 CC3 energy converged to within 0.10D-07 is -8.003900572588 Final 2-norm of the CC vector function: 1.52542411D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9665753104 Total RSTAR energy: -8.0038995481 Total CC3 energy: -8.0039005726 +--------------------------------------------+ ! 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: 1700 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= 0.251582 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1473101641 4.0085134744 2 0.2328003131 6.3348187644 3 0.2515831571 6.8459259495 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.856590408448092 @@ 1 2 -7.771100259473404 @@ 1 3 -7.752317415455239 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3905 % Double Excitation Contribution : 8.6095 % ||T1||/||T2|| : 3.2581 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.809005 | | 1 1 | 3 1 | 3 | | -0.457366 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.080655 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.124096 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.085413 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.102546 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.065033 | | 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | 0.071652 | | 1 1 1 1 | 13 1 1 1 | 13 1 | 79 | -0.064365 | | 1 1 1 1 | 16 1 1 1 | 16 1 | 121 | -0.059368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.191197 Printed all double excitations greater than 0.058684 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5714 % Double Excitation Contribution : 8.4286 % ||T1||/||T2|| : 3.2961 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.896753 | | 1 1 | 6 1 | 6 | | 0.205571 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.099009 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.058362 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.081653 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.096216 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.125677 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.087923 | | 1 1 1 1 | 10 2 1 1 | 10 2 | 47 | 0.062268 | | 1 1 1 1 | 13 2 1 1 | 13 2 | 80 | -0.081166 | | 1 1 1 1 | 15 2 1 1 | 15 2 | 107 | 0.059421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.191386 Printed all double excitations greater than 0.058064 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.8459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4777 % Double Excitation Contribution : 7.5223 % ||T1||/||T2|| : 3.5062 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.484040 | | 1 1 | 3 1 | 3 | | 0.769045 | | 1 1 | 6 1 | 6 | | 0.192340 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.064095 | | 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | 0.074656 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.080117 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.109261 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.065674 | | 1 1 1 1 | 10 3 1 1 | 10 3 | 48 | 0.065700 | | 1 1 1 1 | 13 3 1 1 | 13 3 | 81 | -0.064496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9506 Printed all single excitations greater than 0.192331 Printed all double excitations greater than 0.054854 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= 0.251583 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147310 4.008513 2 0.232800 6.334819 3 0.251583 6.845926 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -7.752317415455536 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3905 % Double Excitation Contribution : 8.6095 % ||T1||/||T2|| : 3.2581 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.809005 | | 1 1 | 3 1 | 3 | | -0.457366 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.080655 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.124096 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.085413 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.102546 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.065033 | | 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | 0.071652 | | 1 1 1 1 | 13 1 1 1 | 13 1 | 79 | -0.064365 | | 1 1 1 1 | 16 1 1 1 | 16 1 | 121 | -0.059368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.191197 Printed all double excitations greater than 0.058684 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5714 % Double Excitation Contribution : 8.4286 % ||T1||/||T2|| : 3.2961 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.896753 | | 1 1 | 6 1 | 6 | | 0.205571 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.099009 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.058362 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.081653 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.096216 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.125677 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.087923 | | 1 1 1 1 | 10 2 1 1 | 10 2 | 47 | 0.062268 | | 1 1 1 1 | 13 2 1 1 | 13 2 | 80 | -0.081166 | | 1 1 1 1 | 15 2 1 1 | 15 2 | 107 | 0.059421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.191386 Printed all double excitations greater than 0.058064 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.8459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4777 % Double Excitation Contribution : 7.5223 % ||T1||/||T2|| : 3.5062 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.484040 | | 1 1 | 3 1 | 3 | | 0.769045 | | 1 1 | 6 1 | 6 | | 0.192340 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.064095 | | 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | 0.074656 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.080117 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.109261 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.065674 | | 1 1 1 1 | 10 3 1 1 | 10 3 | 48 | 0.065700 | | 1 1 1 1 | 13 3 1 1 | 13 3 | 81 | -0.064496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9506 Printed all single excitations greater than 0.192331 Printed all double excitations greater than 0.054854 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= 0.232800 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147310 4.008513 2 0.232800 6.334819 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -7.771100259472824 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3905 % Double Excitation Contribution : 8.6095 % ||T1||/||T2|| : 3.2581 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.809005 | | 1 1 | 3 1 | 3 | | -0.457366 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.080655 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.124096 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.085413 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.102546 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.065033 | | 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | 0.071652 | | 1 1 1 1 | 13 1 1 1 | 13 1 | 79 | -0.064365 | | 1 1 1 1 | 16 1 1 1 | 16 1 | 121 | -0.059368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.191197 Printed all double excitations greater than 0.058684 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5714 % Double Excitation Contribution : 8.4286 % ||T1||/||T2|| : 3.2961 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.896753 | | 1 1 | 6 1 | 6 | | 0.205571 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.099009 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.058362 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.081653 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.096216 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.125677 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.087923 | | 1 1 1 1 | 10 2 1 1 | 10 2 | 47 | 0.062268 | | 1 1 1 1 | 13 2 1 1 | 13 2 | 80 | -0.081166 | | 1 1 1 1 | 15 2 1 1 | 15 2 | 107 | 0.059421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.191386 Printed all double excitations greater than 0.058064 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.147310 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147310 4.008513 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.856590408448059 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3905 % Double Excitation Contribution : 8.6095 % ||T1||/||T2|| : 3.2581 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.809005 | | 1 1 | 3 1 | 3 | | -0.457366 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.080655 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.124096 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.085413 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.102546 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.065033 | | 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | 0.071652 | | 1 1 1 1 | 13 1 1 1 | 13 1 | 79 | -0.064365 | | 1 1 1 1 | 16 1 1 1 | 16 1 | 121 | -0.059368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.191197 Printed all double excitations greater than 0.058684 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3356 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= 0.247354 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1347595608 3.6669941840 2 0.2193591020 5.9690648058 3 0.2473549673 6.7308710524 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.869141011821215 @@ 1 2 -7.784541470538925 @@ 1 3 -7.756545605254127 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7711 % Double Excitation Contribution (+/-): 0.0000 % / 1.2289 % ||T1||/||T2|| : 8.9650 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.799052 | | 1 1 | 3 1 | 3 | | -0.504294 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.023506 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.034642 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.039833 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.032532 | | 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | 0.028992 | | 1 1 1 1 | 13 1 1 1 | 13 1 | (-) 79 | -0.028824 | | 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | 0.024083 | | 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | -0.028426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9488 Printed all single excitations greater than 0.198767 Printed all double excitations greater than 0.022172 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3646 % Double Excitation Contribution (+/-): 0.0000 % / 1.6354 % ||T1||/||T2|| : 7.7556 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.871575 | | 1 1 | 4 1 | 4 | | -0.250194 | | 1 1 | 6 1 | 6 | | 0.205565 | | 1 1 | 7 1 | 7 | | 0.285681 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045115 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.040057 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.035235 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.048005 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.038038 | | 1 1 1 1 | 10 2 1 1 | 10 2 | (-) 47 | 0.029948 | | 1 1 1 1 | 13 2 1 1 | 13 2 | (-) 80 | -0.037879 | | 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | 0.028321 | | 1 1 1 1 | 16 2 1 1 | 16 2 | (-) 122 | -0.025938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.198358 Printed all double excitations greater than 0.025576 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.7309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9425 % Double Excitation Contribution (+/-): 0.0000 % / 2.0575 % ||T1||/||T2|| : 6.8995 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.568907 | | 1 1 | 3 1 | 3 | | 0.727783 | | 1 1 | 6 1 | 6 | | 0.255390 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.064452 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.033753 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.046567 | | 1 1 1 1 | 13 1 1 1 | 13 1 | (-) 79 | -0.028758 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.032645 | | 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.036939 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.031643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.197932 Printed all double excitations greater than 0.028688 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= 0.247355 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134760 3.666994 2 0.219359 5.969065 3 0.247355 6.730871 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 -7.756545605254046 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7711 % Double Excitation Contribution (+/-): 0.0000 % / 1.2289 % ||T1||/||T2|| : 8.9650 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.799052 | | 1 1 | 3 1 | 3 | | -0.504294 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.023506 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.034642 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.039833 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.032532 | | 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | 0.028992 | | 1 1 1 1 | 13 1 1 1 | 13 1 | (-) 79 | -0.028824 | | 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | 0.024083 | | 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | -0.028426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9488 Printed all single excitations greater than 0.198767 Printed all double excitations greater than 0.022172 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3646 % Double Excitation Contribution (+/-): 0.0000 % / 1.6354 % ||T1||/||T2|| : 7.7556 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.871575 | | 1 1 | 4 1 | 4 | | -0.250194 | | 1 1 | 6 1 | 6 | | 0.205565 | | 1 1 | 7 1 | 7 | | 0.285681 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045115 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.040057 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.035235 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.048005 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.038038 | | 1 1 1 1 | 10 2 1 1 | 10 2 | (-) 47 | 0.029948 | | 1 1 1 1 | 13 2 1 1 | 13 2 | (-) 80 | -0.037879 | | 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | 0.028321 | | 1 1 1 1 | 16 2 1 1 | 16 2 | (-) 122 | -0.025938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.198358 Printed all double excitations greater than 0.025576 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.7309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9425 % Double Excitation Contribution (+/-): 0.0000 % / 2.0575 % ||T1||/||T2|| : 6.8995 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.568907 | | 1 1 | 3 1 | 3 | | 0.727783 | | 1 1 | 6 1 | 6 | | 0.255390 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.064452 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.033753 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.046567 | | 1 1 1 1 | 13 1 1 1 | 13 1 | (-) 79 | -0.028758 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.032645 | | 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.036939 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.031643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.197932 Printed all double excitations greater than 0.028688 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= 0.219359 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134760 3.666994 2 0.219359 5.969065 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -7.784541470538972 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7711 % Double Excitation Contribution (+/-): 0.0000 % / 1.2289 % ||T1||/||T2|| : 8.9650 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.799052 | | 1 1 | 3 1 | 3 | | -0.504294 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.023506 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.034642 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.039833 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.032532 | | 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | 0.028992 | | 1 1 1 1 | 13 1 1 1 | 13 1 | (-) 79 | -0.028824 | | 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | 0.024083 | | 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | -0.028426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9488 Printed all single excitations greater than 0.198767 Printed all double excitations greater than 0.022172 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3646 % Double Excitation Contribution (+/-): 0.0000 % / 1.6354 % ||T1||/||T2|| : 7.7556 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.871575 | | 1 1 | 4 1 | 4 | | -0.250194 | | 1 1 | 6 1 | 6 | | 0.205565 | | 1 1 | 7 1 | 7 | | 0.285681 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045115 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.040057 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.035235 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.048005 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.038038 | | 1 1 1 1 | 10 2 1 1 | 10 2 | (-) 47 | 0.029948 | | 1 1 1 1 | 13 2 1 1 | 13 2 | (-) 80 | -0.037879 | | 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | 0.028321 | | 1 1 1 1 | 16 2 1 1 | 16 2 | (-) 122 | -0.025938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.198358 Printed all double excitations greater than 0.025576 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.134760 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134760 3.666994 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.869141011821215 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7711 % Double Excitation Contribution (+/-): 0.0000 % / 1.2289 % ||T1||/||T2|| : 8.9650 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.799052 | | 1 1 | 3 1 | 3 | | -0.504294 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.023506 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.034642 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.039833 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.032532 | | 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | 0.028992 | | 1 1 1 1 | 13 1 1 1 | 13 1 | (-) 79 | -0.028824 | | 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | 0.024083 | | 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | -0.028426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9488 Printed all single excitations greater than 0.198767 Printed all double excitations greater than 0.022172 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1344 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= 0.308172 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1832911698 4.9876064440 2 0.2636849492 7.1752324620 3 0.3081727682 8.3858075994 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.820609402778524 @@ 2 2 -7.740215623426522 @@ 2 3 -7.695727804356608 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0184 % Double Excitation Contribution : 8.9816 % ||T1||/||T2|| : 3.1834 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.730840 | | 2 1 | 2 1 | 2 | | -0.555928 | | 2 1 | 3 1 | 3 | | -0.203035 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.077448 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.075014 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.077742 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.092862 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.065313 | | 2 1 1 1 | 10 1 1 1 | 10 1 | 10 | 0.060408 | | 2 1 1 1 | 13 1 1 1 | 13 1 | 13 | -0.063163 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.063563 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.060679 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.062963 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.067016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.190807 Printed all double excitations greater than 0.059939 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7179 % Double Excitation Contribution : 8.2821 % ||T1||/||T2|| : 3.3278 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.606970 | | 2 1 | 2 1 | 2 | | 0.690326 | | 2 1 | 4 1 | 4 | | 0.251106 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.059547 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.060786 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.082181 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.060591 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.070670 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.072294 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.071188 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.084026 | | 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.058733 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 54 | 0.060610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.191539 Printed all double excitations greater than 0.057557 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5090 % Double Excitation Contribution : 8.4910 % ||T1||/||T2|| : 3.2829 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.921020 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.086515 | | 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | -0.064186 | | 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.086712 | | 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.094896 | | 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.128080 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.088017 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 98 | 0.065580 | | 2 1 1 1 | 5 5 1 1 | 5 5 | 101 | -0.087743 | | 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.064520 | | 2 1 1 1 | 8 5 1 1 | 8 5 | 104 | -0.060057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.191321 Printed all double excitations greater than 0.058278 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= 0.308173 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.183291 4.987606 2 0.263685 7.175232 3 0.308173 8.385808 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -7.695727804356608 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0184 % Double Excitation Contribution : 8.9816 % ||T1||/||T2|| : 3.1834 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.730840 | | 2 1 | 2 1 | 2 | | -0.555928 | | 2 1 | 3 1 | 3 | | -0.203035 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.077448 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.075014 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.077742 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.092862 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.065313 | | 2 1 1 1 | 10 1 1 1 | 10 1 | 10 | 0.060408 | | 2 1 1 1 | 13 1 1 1 | 13 1 | 13 | -0.063163 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.063563 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.060679 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.062963 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.067016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.190807 Printed all double excitations greater than 0.059939 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7179 % Double Excitation Contribution : 8.2821 % ||T1||/||T2|| : 3.3278 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.606970 | | 2 1 | 2 1 | 2 | | 0.690326 | | 2 1 | 4 1 | 4 | | 0.251106 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.059547 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.060786 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.082181 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.060591 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.070670 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.072294 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.071188 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.084026 | | 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.058733 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 54 | 0.060610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.191539 Printed all double excitations greater than 0.057557 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5090 % Double Excitation Contribution : 8.4910 % ||T1||/||T2|| : 3.2829 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.921020 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.086515 | | 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | -0.064186 | | 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.086712 | | 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.094896 | | 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.128080 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.088017 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 98 | 0.065580 | | 2 1 1 1 | 5 5 1 1 | 5 5 | 101 | -0.087743 | | 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.064520 | | 2 1 1 1 | 8 5 1 1 | 8 5 | 104 | -0.060057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.191321 Printed all double excitations greater than 0.058278 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= 0.263685 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.183291 4.987606 2 0.263685 7.175232 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.740215623426522 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0184 % Double Excitation Contribution : 8.9816 % ||T1||/||T2|| : 3.1834 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.730840 | | 2 1 | 2 1 | 2 | | -0.555928 | | 2 1 | 3 1 | 3 | | -0.203035 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.077448 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.075014 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.077742 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.092862 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.065313 | | 2 1 1 1 | 10 1 1 1 | 10 1 | 10 | 0.060408 | | 2 1 1 1 | 13 1 1 1 | 13 1 | 13 | -0.063163 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.063563 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.060679 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.062963 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.067016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.190807 Printed all double excitations greater than 0.059939 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7179 % Double Excitation Contribution : 8.2821 % ||T1||/||T2|| : 3.3278 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.606970 | | 2 1 | 2 1 | 2 | | 0.690326 | | 2 1 | 4 1 | 4 | | 0.251106 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.059547 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.060786 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.082181 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.060591 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.070670 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.072294 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.071188 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.084026 | | 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.058733 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 54 | 0.060610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.191539 Printed all double excitations greater than 0.057557 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.183291 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.183291 4.987606 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.820609402778524 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0184 % Double Excitation Contribution : 8.9816 % ||T1||/||T2|| : 3.1834 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.730840 | | 2 1 | 2 1 | 2 | | -0.555928 | | 2 1 | 3 1 | 3 | | -0.203035 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.077448 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.075014 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.077742 | | 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.092862 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.065313 | | 2 1 1 1 | 10 1 1 1 | 10 1 | 10 | 0.060408 | | 2 1 1 1 | 13 1 1 1 | 13 1 | 13 | -0.063163 | | 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.063563 | | 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.060679 | | 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.062963 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.067016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.190807 Printed all double excitations greater than 0.059939 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2664 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= 0.298341 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1664634750 4.5297015756 2 0.2571916522 6.9985408647 3 0.2983421638 8.1183032454 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.837437097572810 @@ 2 2 -7.746708920348590 @@ 2 3 -7.705558408778979 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4305 % Double Excitation Contribution (+/-): 0.0000 % / 1.5695 % ||T1||/||T2|| : 7.9193 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.664710 | | 2 1 | 2 1 | 2 | | -0.610708 | | 2 1 | 3 1 | 3 | | -0.310876 | | 2 1 | 4 1 | 4 | | -0.229828 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.030320 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.029844 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030850 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.038887 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.027841 | | 2 1 1 1 | 13 1 1 1 | 13 1 | (-) 13 | 0.026386 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.025383 | | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.025858 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.031360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.198424 Printed all double excitations greater than 0.025056 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9861 % Double Excitation Contribution (+/-): 0.0000 % / 2.0139 % ||T1||/||T2|| : 6.9754 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.723514 | | 2 1 | 2 1 | 2 | | 0.571826 | | 2 1 | 3 1 | 3 | | 0.204633 | | 2 1 | 4 1 | 4 | | 0.267164 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036801 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.037266 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.037833 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.049723 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.036216 | | 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | -0.028422 | | 2 1 1 1 | 13 1 1 1 | 13 1 | (-) 13 | 0.034765 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.032385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.197976 Printed all double excitations greater than 0.028382 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1183 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0290 % Double Excitation Contribution (+/-): 0.0000 % / 1.9710 % ||T1||/||T2|| : 7.0523 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | -0.384734 | | 2 1 | 3 1 | 3 | | 0.885056 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.028517 | | 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.044394 | | 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.042657 | | 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.040392 | | 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.050132 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.038495 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | -0.031403 | | 2 1 1 1 | 5 5 1 1 | 5 5 | (-) 101 | 0.035283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.198019 Printed all double excitations greater than 0.028079 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= 0.298342 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.166463 4.529702 2 0.257192 6.998541 3 0.298342 8.118303 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -7.705558408778980 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4305 % Double Excitation Contribution (+/-): 0.0000 % / 1.5695 % ||T1||/||T2|| : 7.9193 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.664710 | | 2 1 | 2 1 | 2 | | -0.610708 | | 2 1 | 3 1 | 3 | | -0.310876 | | 2 1 | 4 1 | 4 | | -0.229828 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.030320 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.029844 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030850 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.038887 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.027841 | | 2 1 1 1 | 13 1 1 1 | 13 1 | (-) 13 | 0.026386 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.025383 | | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.025858 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.031360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.198424 Printed all double excitations greater than 0.025056 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9861 % Double Excitation Contribution (+/-): 0.0000 % / 2.0139 % ||T1||/||T2|| : 6.9754 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.723514 | | 2 1 | 2 1 | 2 | | 0.571826 | | 2 1 | 3 1 | 3 | | 0.204633 | | 2 1 | 4 1 | 4 | | 0.267164 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036801 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.037266 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.037833 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.049723 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.036216 | | 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | -0.028422 | | 2 1 1 1 | 13 1 1 1 | 13 1 | (-) 13 | 0.034765 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.032385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.197976 Printed all double excitations greater than 0.028382 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1183 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0290 % Double Excitation Contribution (+/-): 0.0000 % / 1.9710 % ||T1||/||T2|| : 7.0523 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | -0.384734 | | 2 1 | 3 1 | 3 | | 0.885056 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.028517 | | 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.044394 | | 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.042657 | | 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.040392 | | 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.050132 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.038495 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | -0.031403 | | 2 1 1 1 | 5 5 1 1 | 5 5 | (-) 101 | 0.035283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.198019 Printed all double excitations greater than 0.028079 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= 0.257192 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.166463 4.529702 2 0.257192 6.998541 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.746708920348590 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4305 % Double Excitation Contribution (+/-): 0.0000 % / 1.5695 % ||T1||/||T2|| : 7.9193 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.664710 | | 2 1 | 2 1 | 2 | | -0.610708 | | 2 1 | 3 1 | 3 | | -0.310876 | | 2 1 | 4 1 | 4 | | -0.229828 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.030320 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.029844 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030850 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.038887 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.027841 | | 2 1 1 1 | 13 1 1 1 | 13 1 | (-) 13 | 0.026386 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.025383 | | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.025858 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.031360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.198424 Printed all double excitations greater than 0.025056 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9861 % Double Excitation Contribution (+/-): 0.0000 % / 2.0139 % ||T1||/||T2|| : 6.9754 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.723514 | | 2 1 | 2 1 | 2 | | 0.571826 | | 2 1 | 3 1 | 3 | | 0.204633 | | 2 1 | 4 1 | 4 | | 0.267164 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036801 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.037266 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.037833 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.049723 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.036216 | | 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | -0.028422 | | 2 1 1 1 | 13 1 1 1 | 13 1 | (-) 13 | 0.034765 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.032385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.197976 Printed all double excitations greater than 0.028382 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.166463 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.166463 4.529702 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.837437097572809 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4305 % Double Excitation Contribution (+/-): 0.0000 % / 1.5695 % ||T1||/||T2|| : 7.9193 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.664710 | | 2 1 | 2 1 | 2 | | -0.610708 | | 2 1 | 3 1 | 3 | | -0.310876 | | 2 1 | 4 1 | 4 | | -0.229828 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.030320 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.029844 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030850 | | 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.038887 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.027841 | | 2 1 1 1 | 13 1 1 1 | 13 1 | (-) 13 | 0.026386 | | 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.025383 | | 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.025858 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.031360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.198424 Printed all double excitations greater than 0.025056 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1344 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= 0.308172 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1832911698 4.9876064440 2 0.2636849492 7.1752324620 3 0.3081727682 8.3858075994 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.820609402778525 @@ 3 2 -7.740215623426524 @@ 3 3 -7.695727804356602 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0184 % Double Excitation Contribution : 8.9816 % ||T1||/||T2|| : 3.1834 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.730840 | | 3 1 | 2 1 | 2 | | -0.555928 | | 3 1 | 3 1 | 3 | | -0.203035 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.077448 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.075014 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.077742 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.092862 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.065313 | | 3 1 1 1 | 10 1 1 1 | 10 1 | 10 | 0.060408 | | 3 1 1 1 | 13 1 1 1 | 13 1 | 13 | -0.063163 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.063563 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.060679 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.062963 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.067016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.190807 Printed all double excitations greater than 0.059939 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7179 % Double Excitation Contribution : 8.2821 % ||T1||/||T2|| : 3.3278 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.606970 | | 3 1 | 2 1 | 2 | | 0.690326 | | 3 1 | 4 1 | 4 | | 0.251106 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.059547 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.060786 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.082181 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.060591 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.070670 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.072294 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.071188 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.084026 | | 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.058733 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 54 | 0.060610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.191539 Printed all double excitations greater than 0.057557 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5090 % Double Excitation Contribution : 8.4910 % ||T1||/||T2|| : 3.2829 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.921020 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.086515 | | 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | -0.064186 | | 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.086712 | | 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.094896 | | 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.128080 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.088017 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 98 | 0.065580 | | 3 1 1 1 | 5 5 1 1 | 5 5 | 101 | -0.087743 | | 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.064520 | | 3 1 1 1 | 8 5 1 1 | 8 5 | 104 | -0.060057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.191321 Printed all double excitations greater than 0.058278 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= 0.308173 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.183291 4.987606 2 0.263685 7.175232 3 0.308173 8.385808 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -7.695727804356602 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0184 % Double Excitation Contribution : 8.9816 % ||T1||/||T2|| : 3.1834 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.730840 | | 3 1 | 2 1 | 2 | | -0.555928 | | 3 1 | 3 1 | 3 | | -0.203035 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.077448 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.075014 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.077742 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.092862 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.065313 | | 3 1 1 1 | 10 1 1 1 | 10 1 | 10 | 0.060408 | | 3 1 1 1 | 13 1 1 1 | 13 1 | 13 | -0.063163 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.063563 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.060679 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.062963 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.067016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.190807 Printed all double excitations greater than 0.059939 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7179 % Double Excitation Contribution : 8.2821 % ||T1||/||T2|| : 3.3278 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.606970 | | 3 1 | 2 1 | 2 | | 0.690326 | | 3 1 | 4 1 | 4 | | 0.251106 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.059547 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.060786 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.082181 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.060591 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.070670 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.072294 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.071188 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.084026 | | 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.058733 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 54 | 0.060610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.191539 Printed all double excitations greater than 0.057557 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5090 % Double Excitation Contribution : 8.4910 % ||T1||/||T2|| : 3.2829 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.921020 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.086515 | | 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | -0.064186 | | 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.086712 | | 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.094896 | | 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.128080 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.088017 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 98 | 0.065580 | | 3 1 1 1 | 5 5 1 1 | 5 5 | 101 | -0.087743 | | 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.064520 | | 3 1 1 1 | 8 5 1 1 | 8 5 | 104 | -0.060057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.191321 Printed all double excitations greater than 0.058278 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= 0.263685 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.183291 4.987606 2 0.263685 7.175232 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.740215623426524 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0184 % Double Excitation Contribution : 8.9816 % ||T1||/||T2|| : 3.1834 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.730840 | | 3 1 | 2 1 | 2 | | -0.555928 | | 3 1 | 3 1 | 3 | | -0.203035 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.077448 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.075014 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.077742 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.092862 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.065313 | | 3 1 1 1 | 10 1 1 1 | 10 1 | 10 | 0.060408 | | 3 1 1 1 | 13 1 1 1 | 13 1 | 13 | -0.063163 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.063563 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.060679 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.062963 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.067016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.190807 Printed all double excitations greater than 0.059939 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7179 % Double Excitation Contribution : 8.2821 % ||T1||/||T2|| : 3.3278 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.606970 | | 3 1 | 2 1 | 2 | | 0.690326 | | 3 1 | 4 1 | 4 | | 0.251106 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.059547 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.060786 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.082181 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.060591 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.070670 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.072294 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.071188 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.084026 | | 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.058733 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 54 | 0.060610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.191539 Printed all double excitations greater than 0.057557 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.183291 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.183291 4.987606 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.820609402778524 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0184 % Double Excitation Contribution : 8.9816 % ||T1||/||T2|| : 3.1834 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.730840 | | 3 1 | 2 1 | 2 | | -0.555928 | | 3 1 | 3 1 | 3 | | -0.203035 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.077448 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.075014 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.077742 | | 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.092862 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.065313 | | 3 1 1 1 | 10 1 1 1 | 10 1 | 10 | 0.060408 | | 3 1 1 1 | 13 1 1 1 | 13 1 | 13 | -0.063163 | | 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.063563 | | 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.060679 | | 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.062963 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.067016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.190807 Printed all double excitations greater than 0.059939 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2664 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= 0.298341 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1664634750 4.5297015756 2 0.2571916522 6.9985408647 3 0.2983421638 8.1183032454 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.837437097572810 @@ 3 2 -7.746708920348591 @@ 3 3 -7.705558408778974 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4305 % Double Excitation Contribution (+/-): 0.0000 % / 1.5695 % ||T1||/||T2|| : 7.9193 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.664710 | | 3 1 | 2 1 | 2 | | -0.610708 | | 3 1 | 3 1 | 3 | | -0.310876 | | 3 1 | 4 1 | 4 | | -0.229828 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.030320 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.029844 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030850 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.038887 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.027841 | | 3 1 1 1 | 13 1 1 1 | 13 1 | (-) 13 | 0.026386 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.025383 | | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.025858 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.031360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.198424 Printed all double excitations greater than 0.025056 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9861 % Double Excitation Contribution (+/-): 0.0000 % / 2.0139 % ||T1||/||T2|| : 6.9754 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.723514 | | 3 1 | 2 1 | 2 | | 0.571826 | | 3 1 | 3 1 | 3 | | 0.204633 | | 3 1 | 4 1 | 4 | | 0.267164 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036801 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.037266 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.037833 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.049723 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.036216 | | 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | -0.028422 | | 3 1 1 1 | 13 1 1 1 | 13 1 | (-) 13 | 0.034765 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.032385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.197976 Printed all double excitations greater than 0.028382 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1183 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0290 % Double Excitation Contribution (+/-): 0.0000 % / 1.9710 % ||T1||/||T2|| : 7.0523 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | -0.384734 | | 3 1 | 3 1 | 3 | | 0.885056 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.028517 | | 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.044394 | | 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.042657 | | 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.040392 | | 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.050132 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.038495 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | -0.031403 | | 3 1 1 1 | 5 5 1 1 | 5 5 | (-) 101 | 0.035283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.198019 Printed all double excitations greater than 0.028079 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= 0.298342 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.166463 4.529702 2 0.257192 6.998541 3 0.298342 8.118303 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -7.705558408778975 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4305 % Double Excitation Contribution (+/-): 0.0000 % / 1.5695 % ||T1||/||T2|| : 7.9193 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.664710 | | 3 1 | 2 1 | 2 | | -0.610708 | | 3 1 | 3 1 | 3 | | -0.310876 | | 3 1 | 4 1 | 4 | | -0.229828 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.030320 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.029844 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030850 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.038887 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.027841 | | 3 1 1 1 | 13 1 1 1 | 13 1 | (-) 13 | 0.026386 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.025383 | | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.025858 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.031360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.198424 Printed all double excitations greater than 0.025056 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9861 % Double Excitation Contribution (+/-): 0.0000 % / 2.0139 % ||T1||/||T2|| : 6.9754 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.723514 | | 3 1 | 2 1 | 2 | | 0.571826 | | 3 1 | 3 1 | 3 | | 0.204633 | | 3 1 | 4 1 | 4 | | 0.267164 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036801 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.037266 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.037833 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.049723 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.036216 | | 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | -0.028422 | | 3 1 1 1 | 13 1 1 1 | 13 1 | (-) 13 | 0.034765 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.032385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.197976 Printed all double excitations greater than 0.028382 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1183 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0290 % Double Excitation Contribution (+/-): 0.0000 % / 1.9710 % ||T1||/||T2|| : 7.0523 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | -0.384734 | | 3 1 | 3 1 | 3 | | 0.885056 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.028517 | | 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.044394 | | 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.042657 | | 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.040392 | | 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.050132 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.038495 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | -0.031403 | | 3 1 1 1 | 5 5 1 1 | 5 5 | (-) 101 | 0.035283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.198019 Printed all double excitations greater than 0.028079 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= 0.257192 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.166463 4.529702 2 0.257192 6.998541 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.746708920348592 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4305 % Double Excitation Contribution (+/-): 0.0000 % / 1.5695 % ||T1||/||T2|| : 7.9193 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.664710 | | 3 1 | 2 1 | 2 | | -0.610708 | | 3 1 | 3 1 | 3 | | -0.310876 | | 3 1 | 4 1 | 4 | | -0.229828 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.030320 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.029844 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030850 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.038887 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.027841 | | 3 1 1 1 | 13 1 1 1 | 13 1 | (-) 13 | 0.026386 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.025383 | | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.025858 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.031360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.198424 Printed all double excitations greater than 0.025056 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9861 % Double Excitation Contribution (+/-): 0.0000 % / 2.0139 % ||T1||/||T2|| : 6.9754 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.723514 | | 3 1 | 2 1 | 2 | | 0.571826 | | 3 1 | 3 1 | 3 | | 0.204633 | | 3 1 | 4 1 | 4 | | 0.267164 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036801 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.037266 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.037833 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.049723 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.036216 | | 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | -0.028422 | | 3 1 1 1 | 13 1 1 1 | 13 1 | (-) 13 | 0.034765 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.032385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.197976 Printed all double excitations greater than 0.028382 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.166463 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.166463 4.529702 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.837437097572810 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4305 % Double Excitation Contribution (+/-): 0.0000 % / 1.5695 % ||T1||/||T2|| : 7.9193 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.664710 | | 3 1 | 2 1 | 2 | | -0.610708 | | 3 1 | 3 1 | 3 | | -0.310876 | | 3 1 | 4 1 | 4 | | -0.229828 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.030320 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.029844 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030850 | | 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.038887 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.027841 | | 3 1 1 1 | 13 1 1 1 | 13 1 | (-) 13 | 0.026386 | | 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.025383 | | 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.025858 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.031360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.198424 Printed all double excitations greater than 0.025056 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1071 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= 0.583492 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3067621404 8.3474224634 2 0.5549549516 15.1010924061 3 0.5834925246 15.8776392709 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.697138432190241 @@ 4 2 -7.448945621028799 @@ 4 3 -7.420408047972842 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5208 % Double Excitation Contribution : 8.4792 % ||T1||/||T2|| : 3.2853 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.945796 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.094893 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | -0.059343 | | 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.092749 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.096854 | | 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.119188 | | 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.085071 | | 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | 0.074057 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 589 | -0.081847 | | 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | 0.061911 | | 4 1 1 1 | 5 2 1 1 | 5 2 | 592 | -0.065240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.191333 Printed all double excitations greater than 0.058238 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 67.9788 % Double Excitation Contribution : 32.0212 % ||T1||/||T2|| : 1.4570 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.511809 | | 4 1 | 3 1 | 3 | | 0.624805 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.138448 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.138449 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.181226 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.148597 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.148597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8762 Printed all single excitations greater than 0.164899 Printed all double excitations greater than 0.113174 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.2606 % Double Excitation Contribution : 16.7394 % ||T1||/||T2|| : 2.2302 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | -0.800179 | | 4 1 | 3 1 | 3 | | 0.434058 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.086443 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.086443 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.081955 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.088257 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.088257 | | 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | -0.086236 | | 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.088124 | | 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | -0.085771 | | 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.088317 | | 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | 0.100426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.182495 Printed all double excitations greater than 0.081828 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= 0.583493 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.306762 8.347422 2 0.554955 15.101092 3 0.583493 15.877639 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.420408047972844 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5208 % Double Excitation Contribution : 8.4792 % ||T1||/||T2|| : 3.2853 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.945796 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.094893 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | -0.059343 | | 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.092749 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.096854 | | 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.119188 | | 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.085071 | | 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | 0.074057 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 589 | -0.081847 | | 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | 0.061911 | | 4 1 1 1 | 5 2 1 1 | 5 2 | 592 | -0.065240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.191333 Printed all double excitations greater than 0.058238 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 67.9788 % Double Excitation Contribution : 32.0212 % ||T1||/||T2|| : 1.4570 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.511809 | | 4 1 | 3 1 | 3 | | 0.624805 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.138448 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.138449 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.181226 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.148597 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.148597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8762 Printed all single excitations greater than 0.164899 Printed all double excitations greater than 0.113174 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.2606 % Double Excitation Contribution : 16.7394 % ||T1||/||T2|| : 2.2302 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | -0.800179 | | 4 1 | 3 1 | 3 | | 0.434058 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.086443 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.086443 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.081955 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.088257 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.088257 | | 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | -0.086236 | | 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.088124 | | 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | -0.085771 | | 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.088317 | | 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | 0.100426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.182495 Printed all double excitations greater than 0.081828 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= 0.554955 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.306762 8.347422 2 0.554955 15.101092 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.448945621028800 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5208 % Double Excitation Contribution : 8.4792 % ||T1||/||T2|| : 3.2853 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.945796 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.094893 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | -0.059343 | | 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.092749 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.096854 | | 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.119188 | | 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.085071 | | 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | 0.074057 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 589 | -0.081847 | | 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | 0.061911 | | 4 1 1 1 | 5 2 1 1 | 5 2 | 592 | -0.065240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.191333 Printed all double excitations greater than 0.058238 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 67.9788 % Double Excitation Contribution : 32.0212 % ||T1||/||T2|| : 1.4570 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.511809 | | 4 1 | 3 1 | 3 | | 0.624805 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.138448 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.138449 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.181226 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.148597 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.148597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8762 Printed all single excitations greater than 0.164899 Printed all double excitations greater than 0.113174 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.306762 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.306762 8.347422 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.697138432190242 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5208 % Double Excitation Contribution : 8.4792 % ||T1||/||T2|| : 3.2853 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.945796 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.094893 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | -0.059343 | | 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.092749 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.096854 | | 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.119188 | | 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.085071 | | 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | 0.074057 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 589 | -0.081847 | | 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | 0.061911 | | 4 1 1 1 | 5 2 1 1 | 5 2 | 592 | -0.065240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.191333 Printed all double excitations greater than 0.058238 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2131 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= 0.586766 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3066101558 8.3432867521 2 0.5661771183 15.4064630956 3 0.5867675101 15.9667561593 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.697290416789354 @@ 4 2 -7.437723454336070 @@ 4 3 -7.417133062484988 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8939 % Double Excitation Contribution (+/-): 0.0000 % / 2.1061 % ||T1||/||T2|| : 6.8177 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.977491 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.048320 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | 0.030214 | | 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.047411 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.048901 | | 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.061207 | | 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.043591 | | 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | -0.038271 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 589 | 0.041958 | | 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.031901 | | 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | 0.033754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.197883 Printed all double excitations greater than 0.029025 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9796 % Double Excitation Contribution (+/-): 0.0000 % / 2.0204 % ||T1||/||T2|| : 6.9638 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.740986 | | 4 1 | 3 1 | 3 | | 0.633392 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.036475 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.035525 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.036949 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.043196 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.030061 | | 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | -0.030276 | | 4 1 1 1 | 2 6 1 1 | 2 6 | (-) 633 | 0.028737 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.029836 | | 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | -0.028736 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.029403 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.035358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.197969 Printed all double excitations greater than 0.028428 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8858 % Double Excitation Contribution (+/-): 0.0000 % / 2.1142 % ||T1||/||T2|| : 6.8044 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | -0.641318 | | 4 1 | 3 1 | 3 | | 0.749090 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.032200 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.031477 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.033117 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.039210 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.035350 | | 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | -0.034504 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.034723 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.044421 | | 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.031875 | | 4 1 1 1 | 2 10 1 1 | 2 10 | (-) 677 | 0.030119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.197875 Printed all double excitations greater than 0.029081 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= 0.586768 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.306610 8.343287 2 0.566177 15.406463 3 0.586768 15.966756 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 -7.417133062484988 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8939 % Double Excitation Contribution (+/-): 0.0000 % / 2.1061 % ||T1||/||T2|| : 6.8177 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.977491 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.048320 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | 0.030214 | | 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.047411 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.048901 | | 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.061207 | | 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.043591 | | 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | -0.038271 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 589 | 0.041958 | | 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.031901 | | 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | 0.033754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.197883 Printed all double excitations greater than 0.029025 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9796 % Double Excitation Contribution (+/-): 0.0000 % / 2.0204 % ||T1||/||T2|| : 6.9638 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.740986 | | 4 1 | 3 1 | 3 | | 0.633392 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.036475 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.035525 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.036949 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.043196 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.030061 | | 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | -0.030276 | | 4 1 1 1 | 2 6 1 1 | 2 6 | (-) 633 | 0.028737 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.029836 | | 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | -0.028736 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.029403 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.035358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.197969 Printed all double excitations greater than 0.028428 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8858 % Double Excitation Contribution (+/-): 0.0000 % / 2.1142 % ||T1||/||T2|| : 6.8044 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | -0.641318 | | 4 1 | 3 1 | 3 | | 0.749090 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.032200 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.031477 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.033117 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.039210 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.035350 | | 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | -0.034504 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.034723 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.044421 | | 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.031875 | | 4 1 1 1 | 2 10 1 1 | 2 10 | (-) 677 | 0.030119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.197875 Printed all double excitations greater than 0.029081 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= 0.566177 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.306610 8.343287 2 0.566177 15.406463 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.437723454336068 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8939 % Double Excitation Contribution (+/-): 0.0000 % / 2.1061 % ||T1||/||T2|| : 6.8177 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.977491 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.048320 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | 0.030214 | | 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.047411 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.048901 | | 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.061207 | | 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.043591 | | 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | -0.038271 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 589 | 0.041958 | | 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.031901 | | 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | 0.033754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.197883 Printed all double excitations greater than 0.029025 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9796 % Double Excitation Contribution (+/-): 0.0000 % / 2.0204 % ||T1||/||T2|| : 6.9638 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.740986 | | 4 1 | 3 1 | 3 | | 0.633392 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.036475 | | 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.035525 | | 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.036949 | | 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.043196 | | 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.030061 | | 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | -0.030276 | | 4 1 1 1 | 2 6 1 1 | 2 6 | (-) 633 | 0.028737 | | 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.029836 | | 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | -0.028736 | | 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.029403 | | 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.035358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.197969 Printed all double excitations greater than 0.028428 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.306610 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.306610 8.343287 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.697290416789355 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8939 % Double Excitation Contribution (+/-): 0.0000 % / 2.1061 % ||T1||/||T2|| : 6.8177 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.977491 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.048320 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | 0.030214 | | 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.047411 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.048901 | | 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.061207 | | 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.043591 | | 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | -0.038271 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 589 | 0.041958 | | 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.031901 | | 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | 0.033754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.197883 Printed all double excitations greater than 0.029025 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.9665753104 Total MP2 energy: -7.9963668338 Total CC2 energy: -7.9964319694 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1562555 | 4.25193 | 34294.113 | 96.20 | | ^1A1 | 2 | 0.2400435 | 6.53191 | 52683.449 | 95.82 | | ^1A1 | 3 | 0.2574913 | 7.00670 | 56512.812 | 96.10 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1382787 | 3.76276 | 30348.676 | 99.50 | | ^3A1 | 2 | 0.2240024 | 6.09542 | 49162.842 | 99.28 | | ^3A1 | 3 | 0.2524469 | 6.86943 | 55405.689 | 98.89 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1919583 | 5.22345 | 42129.986 | 95.59 | | ^1B1 | 2 | 0.2701127 | 7.35014 | 59282.879 | 95.62 | | ^1B1 | 3 | 0.3166418 | 8.61626 | 69494.831 | 95.97 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1720208 | 4.68092 | 37754.200 | 99.46 | | ^3B1 | 2 | 0.2624832 | 7.14253 | 57608.407 | 98.97 | | ^3B1 | 3 | 0.3055546 | 8.31456 | 67061.472 | 99.17 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1919583 | 5.22345 | 42129.986 | 95.59 | | ^1B2 | 2 | 0.2701127 | 7.35014 | 59282.879 | 95.62 | | ^1B2 | 3 | 0.3166418 | 8.61626 | 69494.831 | 95.97 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1720208 | 4.68092 | 37754.200 | 99.46 | | ^3B2 | 2 | 0.2624832 | 7.14253 | 57608.407 | 98.97 | | ^3B2 | 3 | 0.3055546 | 8.31456 | 67061.472 | 99.17 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3141017 | 8.54714 | 68937.353 | 95.65 | | ^1A2 | 2 | 0.5748734 | 15.64310 | 126170.129 | 95.15 | | ^1A2 | 3 | 0.5969179 | 16.24296 | 131008.344 | 95.72 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3149445 | 8.57008 | 69122.331 | 99.13 | | ^3A2 | 2 | 0.5745668 | 15.63476 | 126102.842 | 99.23 | | ^3A2 | 3 | 0.5957807 | 16.21202 | 130758.752 | 99.21 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8401764901 2 ^1A1 -7.7563885129 3 ^1A1 -7.7389406508 1 ^3A1 -7.8581532279 2 ^3A1 -7.7724295756 3 ^3A1 -7.7439850737 1 ^1B1 -7.8044736275 2 ^1B1 -7.7263192936 3 ^1B1 -7.6797902187 1 ^3B1 -7.8244111769 2 ^3B1 -7.7339487493 3 ^3B1 -7.6908774166 1 ^1B2 -7.8044736275 2 ^1B2 -7.7263192936 3 ^1B2 -7.6797902187 1 ^3B2 -7.8244111769 2 ^3B2 -7.7339487493 3 ^3B2 -7.6908774166 1 ^1A2 -7.6823302769 2 ^1A2 -7.4215585585 3 ^1A2 -7.3995140263 1 ^3A2 -7.6814874510 2 ^3A2 -7.4218651383 3 ^3A2 -7.4006512521 Total SCF energy: -7.9665753104 Total RSTAR energy: -7.9964319694 Total CCSD energy: -8.0038995481 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1473080 | 4.00846 | 32330.374 | 91.39 | | ^1A1 | 2 | 0.2328002 | 6.33482 | 51093.740 | 91.57 | | ^1A1 | 3 | 0.2515818 | 6.84589 | 55215.828 | 92.48 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1347597 | 3.66700 | 29576.335 | 98.77 | | ^3A1 | 2 | 0.2193568 | 5.96900 | 48143.256 | 98.36 | | ^3A1 | 3 | 0.2473538 | 6.73084 | 54287.892 | 97.94 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1832902 | 4.98758 | 40227.549 | 91.02 | | ^1B1 | 2 | 0.2636840 | 7.17521 | 57871.948 | 91.72 | | ^1B1 | 3 | 0.3081719 | 8.38578 | 67635.916 | 91.51 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1664624 | 4.52967 | 36534.276 | 98.43 | | ^3B1 | 2 | 0.2571906 | 6.99851 | 56446.818 | 97.99 | | ^3B1 | 3 | 0.2983409 | 8.11827 | 65478.267 | 98.03 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1832902 | 4.98758 | 40227.549 | 91.02 | | ^1B2 | 2 | 0.2636840 | 7.17521 | 57871.948 | 91.72 | | ^1B2 | 3 | 0.3081719 | 8.38578 | 67635.916 | 91.51 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1664624 | 4.52967 | 36534.276 | 98.43 | | ^3B2 | 2 | 0.2571906 | 6.99851 | 56446.818 | 97.99 | | ^3B2 | 3 | 0.2983409 | 8.11827 | 65478.267 | 98.03 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3067612 | 8.34740 | 67326.305 | 91.52 | | ^1A2 | 2 | 0.5549540 | 15.10107 | 121798.328 | 67.98 | | ^1A2 | 3 | 0.5834916 | 15.87761 | 128061.599 | 83.26 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3066090 | 8.34326 | 67292.900 | 97.89 | | ^3A2 | 2 | 0.5661760 | 15.40643 | 124261.258 | 97.98 | | ^3A2 | 3 | 0.5867663 | 15.96672 | 128780.315 | 97.89 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8565915250 2 ^1A1 -7.7710993394 3 ^1A1 -7.7523177209 1 ^3A1 -7.8691398499 2 ^3A1 -7.7845427311 3 ^3A1 -7.7565457084 1 ^1B1 -7.8206093484 2 ^1B1 -7.7402155480 3 ^1B1 -7.6957276351 1 ^3B1 -7.8374371364 2 ^3B1 -7.7467089180 3 ^3B1 -7.7055586086 1 ^1B2 -7.8206093484 2 ^1B2 -7.7402155480 3 ^1B2 -7.6957276351 1 ^3B2 -7.8374371364 2 ^3B2 -7.7467089180 3 ^3B2 -7.7055586086 1 ^1A2 -7.6971383282 2 ^1A2 -7.4489455263 3 ^1A2 -7.4204079643 1 ^3A2 -7.6972905310 2 ^3A2 -7.4377235939 3 ^3A2 -7.4171332555 Total SCF energy: -7.9665753104 Total RSTAR energy: -8.0038995481 Total CC3 energy: -8.0039005726 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1473102 | 4.00851 | 32330.844 | 91.39 | | ^1A1 | 2 | 0.2328003 | 6.33482 | 51093.762 | 91.57 | | ^1A1 | 3 | 0.2515832 | 6.84593 | 55216.120 | 92.48 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1347596 | 3.66699 | 29576.305 | 98.77 | | ^3A1 | 2 | 0.2193591 | 5.96906 | 48143.758 | 98.36 | | ^3A1 | 3 | 0.2473550 | 6.73087 | 54288.140 | 97.94 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1832912 | 4.98761 | 40227.762 | 91.02 | | ^1B1 | 2 | 0.2636849 | 7.17523 | 57872.156 | 91.72 | | ^1B1 | 3 | 0.3081728 | 8.38581 | 67636.104 | 91.51 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1664635 | 4.52970 | 36534.509 | 98.43 | | ^3B1 | 2 | 0.2571917 | 6.99854 | 56447.043 | 97.99 | | ^3B1 | 3 | 0.2983422 | 8.11830 | 65478.536 | 98.03 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1832912 | 4.98761 | 40227.762 | 91.02 | | ^1B2 | 2 | 0.2636849 | 7.17523 | 57872.156 | 91.72 | | ^1B2 | 3 | 0.3081728 | 8.38581 | 67636.104 | 91.51 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1664635 | 4.52970 | 36534.509 | 98.43 | | ^3B2 | 2 | 0.2571917 | 6.99854 | 56447.043 | 97.99 | | ^3B2 | 3 | 0.2983422 | 8.11830 | 65478.536 | 98.03 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3067621 | 8.34742 | 67326.507 | 91.52 | | ^1A2 | 2 | 0.5549550 | 15.10109 | 121798.532 | 67.98 | | ^1A2 | 3 | 0.5834925 | 15.87764 | 128061.806 | 83.26 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3066102 | 8.34329 | 67293.150 | 97.89 | | ^3A2 | 2 | 0.5661771 | 15.40646 | 124261.513 | 97.98 | | ^3A2 | 3 | 0.5867675 | 15.96676 | 128780.582 | 97.89 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8565904084 2 ^1A1 -7.7711002595 3 ^1A1 -7.7523174155 1 ^3A1 -7.8691410118 2 ^3A1 -7.7845414705 3 ^3A1 -7.7565456053 1 ^1B1 -7.8206094028 2 ^1B1 -7.7402156234 3 ^1B1 -7.6957278044 1 ^3B1 -7.8374370976 2 ^3B1 -7.7467089203 3 ^3B1 -7.7055584088 1 ^1B2 -7.8206094028 2 ^1B2 -7.7402156234 3 ^1B2 -7.6957278044 1 ^3B2 -7.8374370976 2 ^3B2 -7.7467089203 3 ^3B2 -7.7055584088 1 ^1A2 -7.6971384322 2 ^1A2 -7.4489456210 3 ^1A2 -7.4204080480 1 ^3A2 -7.6972904168 2 ^3A2 -7.4377234543 3 ^3A2 -7.4171330625 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 808.255 213.342 Date and time (Linux) : Sat Jan 18 07:30:29 2020 Host name : nazare106 .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 13 minutes 32 seconds Total wall time used in DALTON: 3 minutes 34 seconds Date and time (Linux) : Sat Jan 18 07:30:29 2020 Host name : nazare106