************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 17:22:08 2019 Host name : nazare086.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIH/TZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ 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 1.300 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 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-pVTZ" 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-pVTZ" 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 -0.16328518 Isotope 1 1 : 0.00000000 0.00000000 1.13671482 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-pVTZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- Li 1 3.0000 48 35 [11s5p2d1f|4s3p2d1f] H 1 1.0000 17 15 [5s2p1d|3s2p1d] ---------------------------------------------------------------------- total: 2 4.0000 65 50 ---------------------------------------------------------------------- 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 -0.1632851768 H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.1367148232 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 : 0.687930 0.000000 Max interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr) between atoms 2 and 1, "H " and "Li ". Min HX interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 1 0 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: H Li 0.687930 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 0.417044 0.000000 1.000000 0.000000 IC 0.417044 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 1211811.11 MHz ( 40.421667 cm-1) @ Nuclear repulsion energy : 2.307692307692 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 24 11 11 4 Symmetry A1 ( 1) 1 Li s 1 2 Li s 2 3 Li s 3 4 Li s 4 5 Li pz 7 6 Li pz 10 7 Li pz 13 8 Li dxx 14 9 Li dyy 17 10 Li dzz 19 11 Li dxx 20 12 Li dyy 23 13 Li dzz 25 14 Li fxxz 28 15 Li fyyz 33 16 Li fzzz 35 17 H s 36 18 H s 37 19 H s 38 20 H pz 41 21 H pz 44 22 H dxx 45 23 H dyy 48 24 H dzz 50 Symmetry B1 ( 2) 25 Li px 5 26 Li px 8 27 Li px 11 28 Li dxz 16 29 Li dxz 22 30 Li fxxx 26 31 Li fxyy 29 32 Li fxzz 31 33 H px 39 34 H px 42 35 H dxz 47 Symmetry B2 ( 3) 36 Li py 6 37 Li py 9 38 Li py 12 39 Li dyz 18 40 Li dyz 24 41 Li fxxy 27 42 Li fyyy 32 43 Li fyzz 34 44 H py 40 45 H py 43 46 H dyz 49 Symmetry A2 ( 4) 47 Li dxy 15 48 Li dxy 21 49 Li fxyz 30 50 H dxy 46 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z 0.64685929 1.64415222 5.48430147 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 190386 ( 23.4% ) HERMIT - Megabytes written: 2.185 Time used in TWOINT is 0.33 seconds Total CPU time used in HERMIT: 0.35 seconds Total wall time used in HERMIT: 0.07 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 -2.584574 -0.495387 -0.153253 -0.070786 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) : Wed Oct 9 17:22:08 2019 Host name : nazare086.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 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 50 | 24 11 11 4 @ Number of basis functions 50 | 24 11 11 4 ** 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 -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 0.11 seconds WALL time used in FORMSUP is 0.01 seconds @ 1 -7.52973941049 1.32D+00 -7.53D+00 2 0 0 0 Virial theorem: -V/T = 1.825661 @ MULPOP Li 0.42; H -0.42; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -7.59498908905 2.50D-01 -6.52D-02 2 0 0 0 Virial theorem: -V/T = 1.873334 @ MULPOP Li -0.25; H 0.25; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -7.60319697424 7.31D-02 -8.21D-03 2 0 0 0 Virial theorem: -V/T = 1.878317 @ MULPOP Li -0.38; H 0.38; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -7.60532902335 3.11D-02 -2.13D-03 2 0 0 0 Virial theorem: -V/T = 1.879802 @ MULPOP Li -0.35; H 0.35; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -7.60599925307 7.52D-03 -6.70D-04 2 0 0 0 Virial theorem: -V/T = 1.880375 @ MULPOP Li -0.33; H 0.33; ----------------------------------------------------------------------------- @ 6 -7.60605148054 1.35D-03 -5.22D-05 2 0 0 0 Virial theorem: -V/T = 1.880437 @ MULPOP Li -0.33; H 0.33; ----------------------------------------------------------------------------- @ 7 -7.60605302611 1.41D-04 -1.55D-06 2 0 0 0 Virial theorem: -V/T = 1.880461 @ MULPOP Li -0.33; H 0.33; ----------------------------------------------------------------------------- @ 8 -7.60605303337 1.92D-05 -7.26D-09 2 0 0 0 Virial theorem: -V/T = 1.880460 @ MULPOP Li -0.33; H 0.33; ----------------------------------------------------------------------------- @ 9 -7.60605303346 1.88D-06 -8.67D-11 2 0 0 0 Virial theorem: -V/T = 1.880461 @ MULPOP Li -0.33; H 0.33; ----------------------------------------------------------------------------- @ 10 -7.60605303346 4.77D-07 -1.33D-12 2 0 0 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -7.606053033457 4.77D-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 -2.55746674 -0.29888142 0.00426303 0.06234851 0.10435986 0.21181329 0.23538243 0.23747591 0.37413872 0.56919703 0.64938799 0.73077263 0.74779232 0.78575691 1.07888953 1.28998486 1.88496803 2.10312932 2.36431554 3.67813279 4.62734683 4.85742536 2 B1 0.03664844 0.12457883 0.23472027 0.36636810 0.70572697 0.75032505 0.76650344 0.92608788 1.77855311 3.68954980 4.63174399 3 B2 0.03664844 0.12457883 0.23472027 0.36636810 0.70572697 0.75032505 0.76650344 0.92608788 1.77855311 3.68954980 4.63174399 4 A2 0.23538243 0.73077263 0.78575691 3.67813279 E(LUMO) : 0.00426303 au (symmetry 1) - E(HOMO) : -0.29888142 au (symmetry 1) ------------------------------------------ gap : 0.30314445 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.215 0.027 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -7.606053033457 @ Nuclear repulsion: 2.307692307692 @ Electronic energy: -9.913745341150 @ Final gradient norm: 0.000000477422 Date and time (Linux) : Wed Oct 9 17:22:08 2019 Host name : nazare086.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 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 1.0213 0.0694 -0.0698 0.0289 0.2212 0.0161 -0.0000 2 Li :s 0.1863 1.9282 -0.2087 0.2391 1.8660 0.0877 -0.0000 3 Li :s -0.0600 -0.4422 0.3567 3.7318 -0.1550 1.8014 -0.0000 4 Li :s -0.0944 -0.9063 1.3042 -1.0308 -3.5428 0.4169 0.0000 5 Li :pz 0.0150 1.5844 -0.2381 0.8319 -2.0205 0.1266 0.0000 6 Li :pz -0.0048 -0.6753 0.1078 1.3730 0.4203 -0.1994 -0.0000 7 Li :pz -0.0061 -0.6162 -0.4379 -1.8107 1.1477 0.2665 -0.0000 8 Li :dxx -0.0035 -0.0236 0.0080 0.0973 0.1112 0.3117 0.1252 9 Li :dyy -0.0035 -0.0236 0.0080 0.0973 0.1112 0.3117 -0.1252 10 Li :dzz -0.0020 0.0154 0.0069 0.0773 0.0242 0.0479 -0.0000 11 Li :dxx -0.0048 -0.0365 -0.1211 -0.1730 0.3920 -0.4879 -0.5840 12 Li :dyy -0.0048 -0.0365 -0.1211 -0.1730 0.3920 -0.4879 0.5840 13 Li :dzz -0.0039 -0.0265 -0.0399 0.2202 0.5729 0.7163 -0.0000 14 Li :fxxz 0.0010 -0.0090 0.0050 0.0685 0.0571 0.1935 0.0257 15 Li :fyyz 0.0010 -0.0090 0.0050 0.0685 0.0571 0.1935 -0.0257 16 Li :fzzz 0.0004 -0.0022 0.0060 0.0918 0.0594 0.1709 -0.0000 17 H :s 0.2151 0.9519 -0.1702 0.0668 -0.1054 0.3374 0.0000 18 H :s -0.1073 -0.2460 -0.0253 0.5620 0.8271 0.6518 -0.0000 19 H :s -0.1028 -0.3844 -0.4005 -4.2864 -0.4676 -4.0277 0.0000 20 H :pz -0.0164 -0.0107 0.0076 0.0030 -0.0105 -0.0042 0.0000 21 H :pz 0.0059 -0.0255 0.0293 -0.1063 -0.2079 -0.1673 0.0000 22 H :dxx -0.0023 0.0050 0.0019 -0.0121 -0.0118 0.0108 -0.0061 23 H :dyy -0.0023 0.0050 0.0019 -0.0121 -0.0118 0.0108 0.0061 24 H :dzz 0.0023 0.0106 -0.0051 -0.0102 0.0096 0.0178 0.0000 Orbital 8 9 10 11 12 1 Li :s -0.0733 -0.4839 0.1310 -0.1500 0.0000 2 Li :s -0.5827 -1.5100 0.3628 -0.9153 0.0000 3 Li :s 13.2366 2.3382 -22.8773 5.1994 -0.0000 4 Li :s -0.3195 3.1493 0.0174 0.2215 -0.0000 5 Li :pz -0.0814 2.9186 -4.7300 4.2805 0.0000 6 Li :pz 4.6998 -1.3425 -2.3378 -0.6792 -0.0000 7 Li :pz -1.1205 -1.2302 2.4744 -2.0228 -0.0000 8 Li :dxx 0.3523 -0.2761 -0.8943 -0.6592 0.6291 9 Li :dyy 0.3523 -0.2761 -0.8943 -0.6592 -0.6291 10 Li :dzz 0.2376 0.0323 -0.4450 0.3518 -0.0000 11 Li :dxx -0.6859 -0.9619 1.2714 0.0144 -0.4034 12 Li :dyy -0.6859 -0.9619 1.2714 0.0144 0.4034 13 Li :dzz 0.7163 -1.2439 -0.7451 -0.4690 -0.0000 14 Li :fxxz 0.2666 -0.1873 -0.7300 -0.1707 -0.2546 15 Li :fyyz 0.2666 -0.1873 -0.7300 -0.1707 0.2546 16 Li :fzzz 0.3120 -0.1901 -0.7447 -0.2286 -0.0000 17 H :s -0.9042 0.4159 0.5292 0.0971 0.0000 18 H :s 2.0881 -2.1970 -4.0568 -0.2214 -0.0000 19 H :s -14.5854 1.8044 27.9951 -3.0407 0.0000 20 H :pz 0.0319 0.0292 -0.0387 0.0092 -0.0000 21 H :pz -0.2621 0.5032 0.5842 0.3294 0.0000 22 H :dxx -0.0391 0.0354 0.0580 -0.0505 0.0006 23 H :dyy -0.0391 0.0354 0.0580 -0.0505 -0.0006 24 H :dzz -0.0469 -0.0184 0.0721 -0.0773 0.0000 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px 0.4366 -0.5675 0.5691 -3.4016 2.9034 1.9965 -0.0000 2 Li :px -0.5226 -1.4419 -0.4284 3.9489 -1.5437 -0.9998 0.0000 3 Li :px 0.9723 1.3471 -0.1665 0.5376 -1.1070 -0.7782 0.0000 4 Li :dxz 0.0319 -0.0474 0.4491 0.1313 1.7978 0.2092 -0.0000 5 Li :dxz -0.0984 0.2019 -1.2143 0.0221 -0.9906 0.0422 0.0000 6 Li :fxxx 0.0145 0.0609 -0.0382 -0.1947 -0.0785 -0.2132 -0.2041 7 Li :fxyy 0.0145 0.0609 -0.0382 -0.1947 -0.0785 -0.2132 0.6124 8 Li :fxzz 0.0193 0.0479 0.0696 -0.1872 0.0504 0.6532 0.0000 9 H :px 0.0040 -0.0075 0.0106 -0.0089 0.0622 0.0379 -0.0000 10 H :px -0.0117 0.0278 -0.2722 -0.0845 -0.5686 -0.4731 0.0000 11 H :dxz -0.0002 -0.0014 0.0144 0.0066 0.0196 -0.0008 0.0000 Orbital 8 9 10 1 Li :px -5.3468 13.5867 3.4835 2 Li :px 1.2689 -7.1559 -1.3757 3 Li :px 2.4888 -5.1968 -1.4627 4 Li :dxz 0.1770 2.0286 0.0060 5 Li :dxz -0.0632 -0.5943 -0.0577 6 Li :fxxx 0.4233 -0.3095 -0.1558 7 Li :fxyy 0.4233 -0.3095 -0.1558 8 Li :fxzz 0.4720 0.1823 -0.2649 9 H :px 0.0114 0.0850 -0.5912 10 H :px -0.1188 -3.2652 0.1668 11 H :dxz -0.0228 0.1130 1.0265 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py 0.4366 -0.5675 0.5691 -3.4016 2.9034 1.9965 -0.0000 2 Li :py -0.5226 -1.4419 -0.4284 3.9489 -1.5437 -0.9998 -0.0000 3 Li :py 0.9723 1.3471 -0.1665 0.5376 -1.1070 -0.7782 0.0000 4 Li :dyz 0.0319 -0.0474 0.4491 0.1313 1.7978 0.2092 -0.0000 5 Li :dyz -0.0984 0.2019 -1.2143 0.0221 -0.9906 0.0422 0.0000 6 Li :fxxy 0.0145 0.0609 -0.0382 -0.1947 -0.0785 -0.2132 0.6124 7 Li :fyyy 0.0145 0.0609 -0.0382 -0.1947 -0.0785 -0.2132 -0.2041 8 Li :fyzz 0.0193 0.0479 0.0696 -0.1872 0.0504 0.6532 0.0000 9 H :py 0.0040 -0.0075 0.0106 -0.0089 0.0622 0.0379 -0.0000 10 H :py -0.0117 0.0278 -0.2722 -0.0845 -0.5686 -0.4731 -0.0000 11 H :dyz -0.0002 -0.0014 0.0144 0.0066 0.0196 -0.0008 0.0000 Orbital 8 9 10 1 Li :py -5.3468 13.5867 3.4835 2 Li :py 1.2689 -7.1559 -1.3757 3 Li :py 2.4888 -5.1968 -1.4627 4 Li :dyz 0.1770 2.0286 0.0060 5 Li :dyz -0.0632 -0.5943 -0.0577 6 Li :fxxy 0.4233 -0.3095 -0.1558 7 Li :fyyy 0.4233 -0.3095 -0.1558 8 Li :fyzz 0.4720 0.1823 -0.2649 9 H :py 0.0114 0.0850 -0.5912 10 H :py -0.1188 -3.2652 0.1668 11 H :dyz -0.0228 0.1130 1.0265 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :dxy -0.2505 -1.2582 -0.7434 -0.3811 2 Li :dxy 1.1680 0.8068 0.4175 0.1827 3 Li :fxyz -0.0514 0.5091 -0.8662 -0.2057 4 H :dxy 0.0123 -0.0012 0.0329 1.0662 Total CPU time used in SIRIUS : 0.28 seconds Total wall time used in SIRIUS : 0.04 seconds Date and time (Linux) : Wed Oct 9 17:22:08 2019 Host name : nazare086.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 44 Number of t2 amplitudes : 1532 Total number of amplitudes in ccsd : 1576 Iter. 1: Coupled cluster MP2 energy : -7.6575089819546021 Iter. 1: Coupled cluster CC2 energy : -7.6575057535567366 Iter. 2: Coupled cluster CC2 energy : -7.6576676986498260 Iter. 3: Coupled cluster CC2 energy : -7.6576716692656897 Iter. 4: Coupled cluster CC2 energy : -7.6576681016293868 Iter. 5: Coupled cluster CC2 energy : -7.6576693564345026 Iter. 6: Coupled cluster CC2 energy : -7.6576692932249628 Iter. 7: Coupled cluster CC2 energy : -7.6576692335323644 Iter. 8: Coupled cluster CC2 energy : -7.6576692352352929 CC2 energy converged to within 0.10D-07 is -7.657669235235 Final 2-norm of the CC vector function: 8.68722151D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.6060530335 Total MP2 energy: -7.6575089820 Total CC2 energy: -7.6576692352 +--------------------------------------------+ ! 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: 1576 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1112943664 3.0284737651 2 0.2277030763 6.1961158941 3 0.2394895402 6.5168418933 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.546374868813353 @@ 1 2 -7.429966158967471 @@ 1 3 -7.418179695009550 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8773 % Double Excitation Contribution : 3.1227 % ||T1||/||T2|| : 5.5699 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.859926 | | 1 1 | 2 2 | 24 | | -0.228388 | | 1 1 | 3 2 | 25 | | 0.382714 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.064284 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.082354 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.066787 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.058345 | | 1 1 1 1 | 7 1 2 2 | 29 23 | 429 | 0.036661 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.051167 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.196853 Printed all double excitations greater than 0.035342 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7739 % Double Excitation Contribution : 4.2261 % ||T1||/||T2|| : 4.7605 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 24 | | 0.921412 | | 1 1 | 3 2 | 25 | | 0.239056 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.053504 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.098304 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.050854 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.061455 | | 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.102774 | | 1 1 1 1 | 7 2 2 2 | 29 24 | 430 | 0.048759 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.053903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.195728 Printed all double excitations greater than 0.041115 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.5168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5931 % Double Excitation Contribution : 4.4069 % ||T1||/||T2|| : 4.6574 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | -0.439355 | | 1 1 | 3 2 | 25 | | 0.834264 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.053943 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.049428 | | 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.083019 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.049910 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.077319 | | 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.063949 | | 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.071663 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.055716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.195543 Printed all double excitations greater than 0.041985 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3108 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0898628405 2.4452922795 2 0.2024760139 5.5096526083 3 0.2393173440 6.5121561956 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.567806394719633 @@ 1 2 -7.455193221306097 @@ 1 3 -7.418351891237032 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5382 % Double Excitation Contribution (+/-): 0.0119 % / 0.4499 % ||T1||/||T2|| : 14.6817 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.816766 | | 1 1 | 2 2 | 24 | | -0.358268 | | 1 1 | 3 2 | 25 | | 0.318777 | | 1 1 | 6 2 | 28 | | 0.205459 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.021869 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.025904 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.025762 | | 1 1 1 1 | 7 1 2 2 | 29 23 | (-) 429 | 0.017112 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.025615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.199538 Printed all double excitations greater than 0.013591 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2175 % Double Excitation Contribution (+/-): 0.0067 % / 0.7758 % ||T1||/||T2|| : 11.2604 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.308239 | | 1 1 | 2 2 | 24 | | 0.774355 | | 1 1 | 3 2 | 25 | | 0.366286 | | 1 1 | 6 2 | 28 | | -0.344042 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.048245 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.018337 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.022228 | | 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.022932 | | 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.029302 | | 1 1 1 1 | 7 2 2 2 | 29 24 | (-) 430 | 0.018820 | | 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.024610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.199216 Printed all double excitations greater than 0.017692 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.5122 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9304 % Double Excitation Contribution (+/-): 0.0098 % / 1.0598 % ||T1||/||T2|| : 9.6173 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | -0.461124 | | 1 1 | 3 2 | 25 | | 0.833860 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.040228 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.026383 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.025095 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.031396 | | 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.040501 | | 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.032288 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.035317 | | 1 1 1 1 | 7 3 2 2 | 29 25 | (-) 431 | 0.020739 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.026635 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.198928 Printed all double excitations greater than 0.020684 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1166 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1605165720 4.3678781137 2 0.2485312990 6.7628806653 3 0.3313297246 9.0159404360 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.497152663200635 @@ 2 2 -7.409137936234045 @@ 2 3 -7.326339510646737 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6308 % Double Excitation Contribution : 4.3692 % ||T1||/||T2|| : 4.6784 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.774187 | | 2 1 | 2 2 | 13 | | -0.569048 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.074129 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.079122 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.068077 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.069237 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.053060 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.049983 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.044650 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.051368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.195582 Printed all double excitations greater than 0.041805 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4375 % Double Excitation Contribution : 4.5625 % ||T1||/||T2|| : 4.5736 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.587380 | | 2 1 | 2 2 | 13 | | 0.742678 | | 2 1 | 4 2 | 15 | | 0.232077 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.062957 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.080110 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.047227 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.070051 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.059243 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.063790 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.060402 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.061187 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.053146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.195384 Printed all double excitations greater than 0.042720 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8266 % Double Excitation Contribution : 4.1734 % ||T1||/||T2|| : 4.7918 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 14 | | 0.967750 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.064176 | | 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.086727 | | 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.066035 | | 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.099219 | | 2 1 1 1 | 7 6 1 2 | 7 28 | 601 | 0.052895 | | 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.063051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.195782 Printed all double excitations greater than 0.040858 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2310 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1307388809 3.5575859183 2 0.2384528559 6.4886322768 3 0.3147621338 8.5651133586 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.526930354373189 @@ 2 2 -7.419216379375659 @@ 2 3 -7.342907101397441 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5209 % Double Excitation Contribution (+/-): 0.0086 % / 0.4705 % ||T1||/||T2|| : 14.4121 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.656132 | | 2 1 | 2 2 | 13 | | -0.655907 | | 2 1 | 3 2 | 14 | | -0.251400 | | 2 1 | 4 2 | 15 | | -0.245244 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.019130 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.024751 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.019419 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.024943 | | 2 1 1 1 | 7 2 1 2 | 7 24 | (-) 513 | -0.014368 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.018677 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.015708 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.013906 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.016336 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.014932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.199520 Printed all double excitations greater than 0.013844 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8648 % Double Excitation Contribution (+/-): 0.0081 % / 1.1271 % ||T1||/||T2|| : 9.3322 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.740290 | | 2 1 | 2 2 | 13 | | 0.585790 | | 2 1 | 4 2 | 15 | | 0.251467 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036787 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.044256 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.033288 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.043183 | | 2 1 1 1 | 7 2 1 2 | 7 24 | (-) 513 | -0.022696 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.027634 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.022431 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.026758 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.022714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.198862 Printed all double excitations greater than 0.021309 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1877 % Double Excitation Contribution (+/-): 0.0086 % / 0.8037 % ||T1||/||T2|| : 11.0502 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 13 | | -0.323773 | | 2 1 | 3 2 | 14 | | 0.929492 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.018972 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.019268 | | 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.034183 | | 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.036372 | | 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.030212 | | 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.032776 | | 2 1 1 1 | 7 6 1 2 | 7 28 | (-) 601 | -0.019620 | | 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.027321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.199186 Printed all double excitations greater than 0.018026 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1166 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1605165720 4.3678781137 2 0.2485312990 6.7628806653 3 0.3313297246 9.0159404360 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.497152663200634 @@ 3 2 -7.409137936234051 @@ 3 3 -7.326339510646738 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6308 % Double Excitation Contribution : 4.3692 % ||T1||/||T2|| : 4.6784 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.774187 | | 3 1 | 2 2 | 13 | | -0.569048 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.074129 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.079122 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.068077 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.069237 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.053060 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.049983 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.044650 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.051368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.195582 Printed all double excitations greater than 0.041805 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4375 % Double Excitation Contribution : 4.5625 % ||T1||/||T2|| : 4.5736 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.587380 | | 3 1 | 2 2 | 13 | | 0.742678 | | 3 1 | 4 2 | 15 | | 0.232077 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.062957 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.080110 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.047227 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.070051 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.059243 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.063790 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.060402 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.061187 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.053146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.195384 Printed all double excitations greater than 0.042720 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8266 % Double Excitation Contribution : 4.1734 % ||T1||/||T2|| : 4.7918 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 14 | | 0.967750 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.064176 | | 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.086727 | | 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.066035 | | 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.099219 | | 3 1 1 1 | 7 6 1 2 | 7 28 | 601 | 0.052895 | | 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.063051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.195782 Printed all double excitations greater than 0.040858 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2310 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1307388809 3.5575859183 2 0.2384528559 6.4886322768 3 0.3147621338 8.5651133586 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.526930354373189 @@ 3 2 -7.419216379375662 @@ 3 3 -7.342907101397442 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5209 % Double Excitation Contribution (+/-): 0.0086 % / 0.4705 % ||T1||/||T2|| : 14.4121 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.656132 | | 3 1 | 2 2 | 13 | | -0.655907 | | 3 1 | 3 2 | 14 | | -0.251400 | | 3 1 | 4 2 | 15 | | -0.245244 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.019130 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.024751 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.019419 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.024943 | | 3 1 1 1 | 7 2 1 2 | 7 24 | (-) 513 | -0.014368 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.018677 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.015708 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.013906 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.016336 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.014932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.199520 Printed all double excitations greater than 0.013844 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8648 % Double Excitation Contribution (+/-): 0.0081 % / 1.1271 % ||T1||/||T2|| : 9.3322 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.740290 | | 3 1 | 2 2 | 13 | | 0.585790 | | 3 1 | 4 2 | 15 | | 0.251467 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036787 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.044256 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.033288 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.043183 | | 3 1 1 1 | 7 2 1 2 | 7 24 | (-) 513 | -0.022696 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.027634 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.022431 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.026758 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.022714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.198862 Printed all double excitations greater than 0.021309 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1877 % Double Excitation Contribution (+/-): 0.0086 % / 0.8037 % ||T1||/||T2|| : 11.0502 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 13 | | -0.323773 | | 3 1 | 3 2 | 14 | | 0.929492 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.018972 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.019268 | | 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.034183 | | 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.036372 | | 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.030212 | | 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.032776 | | 3 1 1 1 | 7 6 1 2 | 7 28 | (-) 601 | -0.019620 | | 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.027321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.199186 Printed all double excitations greater than 0.018026 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no.262 Start vector guessed from diagonal ... selected element no.263 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3245161959 8.8305348882 2 0.6713197885 18.2675406930 3 0.7442482758 20.2520257796 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.333153039364796 @@ 4 2 -6.986349446721119 @@ 4 3 -6.913420959464842 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2386 % Double Excitation Contribution : 4.7614 % ||T1||/||T2|| : 4.4724 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.971984 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.082889 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.091031 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.084418 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.083755 | | 4 1 1 1 | 1 4 2 2 | 5 26 | 689 | 0.050397 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.063817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.195180 Printed all double excitations greater than 0.043641 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0761 % Double Excitation Contribution : 99.9239 % ||T1||/||T2|| : 0.0276 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.026879 | | 4 1 | 3 2 | 7 | | 0.006086 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | 0.999523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9999 Printed all single excitations greater than 0.005519 Printed all double excitations greater than 0.199924 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.1186 % Double Excitation Contribution : 26.8814 % ||T1||/||T2|| : 1.6493 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 6 | | 0.713218 | | 4 1 | 3 2 | 7 | | 0.462886 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.316214 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.316210 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.136613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.171019 Printed all double excitations greater than 0.103694 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 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 0.3249882851 8.8433810889 2 0.6710597320 18.2604641953 3 0.7459593158 20.2985855460 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.332680950161871 @@ 4 2 -6.986609503236243 @@ 4 3 -6.911709919479251 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1794 % Double Excitation Contribution (+/-): 0.0082 % / 0.8124 % ||T1||/||T2|| : 10.9935 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.990576 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.034072 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.040672 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.033613 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.040346 | | 4 1 1 1 | 1 4 2 2 | 5 26 | (-) 689 | -0.021455 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.031654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.199178 Printed all double excitations greater than 0.018118 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | 1.000000 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8353 % Double Excitation Contribution (+/-): 0.0078 % / 2.1569 % ||T1||/||T2|| : 6.7228 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 6 | | 0.757620 | | 4 1 | 3 2 | 7 | | 0.630475 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.084573 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.084561 | | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.031277 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.197823 Printed all double excitations greater than 0.029426 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 : 1532 Total number of amplitudes in ccsd : 1576 Iter. 1: Coupled cluster RSTAR energy : -7.6576692352352929 Iter. 1: Coupled cluster CCSD energy : -7.6661730438800388 Iter. 2: Coupled cluster CCSD energy : -7.6698973256647527 Iter. 3: Coupled cluster CCSD energy : -7.6699368287274270 Iter. 4: Coupled cluster CCSD energy : -7.6699617803295057 Iter. 5: Coupled cluster CCSD energy : -7.6699812603450512 Iter. 6: Coupled cluster CCSD energy : -7.6699886446172423 Iter. 7: Coupled cluster CCSD energy : -7.6699916606577840 Iter. 8: Coupled cluster CCSD energy : -7.6699917054608209 Iter. 9: Coupled cluster CCSD energy : -7.6699916508407107 Iter. 10: Coupled cluster CCSD energy : -7.6699915595445436 Iter. 11: Coupled cluster CCSD energy : -7.6699915084167065 Iter. 12: Coupled cluster CCSD energy : -7.6699915327182380 Iter. 13: Coupled cluster CCSD energy : -7.6699915465002473 Iter. 14: Coupled cluster CCSD energy : -7.6699915477574301 CCSD energy converged to within 0.10D-07 is -7.669991547757 Final 2-norm of the CC vector function: 2.31205460D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.6060530335 Total RSTAR energy: -7.6576692352 Total CCSD energy: -7.6699915478 +--------------------------------------------+ ! 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: 1576 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 0.1048084033 2.8519817294 2 0.2203507925 5.9960500766 3 0.2352906670 6.4025847410 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.565183144503490 @@ 1 2 -7.449640755223829 @@ 1 3 -7.434700880749887 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5891 % Double Excitation Contribution : 8.4109 % ||T1||/||T2|| : 3.2999 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.835222 | | 1 1 | 2 2 | 24 | | -0.229284 | | 1 1 | 3 2 | 25 | | 0.368970 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.096730 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.130069 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.107905 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.113630 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.098542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.191404 Printed all double excitations greater than 0.058003 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4360 % Double Excitation Contribution : 9.5640 % ||T1||/||T2|| : 3.0750 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 24 | | 0.876530 | | 1 1 | 3 2 | 25 | | 0.298775 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.092911 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.124164 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.097124 | | 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.165145 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.105078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.190196 Printed all double excitations greater than 0.061851 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.4026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4595 % Double Excitation Contribution : 8.5405 % ||T1||/||T2|| : 3.2724 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | -0.437074 | | 1 1 | 2 2 | 24 | | -0.203749 | | 1 1 | 3 2 | 25 | | 0.795664 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.062846 | | 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.091313 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.076952 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.102529 | | 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.090838 | | 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.110558 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.095998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.191269 Printed all double excitations greater than 0.058448 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3108 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 0.0896966498 2.4407699997 2 0.1993538981 5.4246955157 3 0.2343883571 6.3780316404 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.580294897971406 @@ 1 2 -7.470637649629531 @@ 1 3 -7.435603190620141 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9007 % Double Excitation Contribution (+/-): 0.0138 % / 1.0855 % ||T1||/||T2|| : 9.4853 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.823634 | | 1 1 | 2 2 | 24 | | -0.340565 | | 1 1 | 3 2 | 25 | | 0.328625 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.032324 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.036246 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.044550 | | 1 1 1 1 | 7 1 2 2 | 29 23 | (-) 429 | 0.024291 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.043021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.198898 Printed all double excitations greater than 0.020969 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0892 % Double Excitation Contribution (+/-): 0.0060 % / 1.9048 % ||T1||/||T2|| : 7.1648 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.258784 | | 1 1 | 2 2 | 24 | | 0.789857 | | 1 1 | 3 2 | 25 | | 0.365019 | | 1 1 | 6 2 | 28 | | -0.341526 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.068245 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.040530 | | 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.027977 | | 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.037130 | | 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.041498 | | 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.044709 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.030645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.198080 Printed all double excitations greater than 0.027646 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.3780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6105 % Double Excitation Contribution (+/-): 0.0095 % / 2.3800 % ||T1||/||T2|| : 6.3914 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | -0.463641 | | 1 1 | 3 2 | 25 | | 0.820490 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.046625 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.050725 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.034492 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.047372 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.035032 | | 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.053565 | | 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.046707 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.058034 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.048400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.197596 Printed all double excitations greater than 0.030916 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1166 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 0.1525263035 4.1504518477 2 0.2434311389 6.6240982504 3 0.3218976835 8.7592815429 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.517465244218353 @@ 2 2 -7.426560408816973 @@ 2 3 -7.348093864225858 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8983 % Double Excitation Contribution : 10.1017 % ||T1||/||T2|| : 2.9832 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.741902 | | 2 1 | 2 2 | 13 | | -0.560621 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.101725 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.105810 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.092440 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.113627 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.095006 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.082678 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.079196 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.075505 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.076717 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.071015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.189629 Printed all double excitations greater than 0.063566 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6241 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6533 % Double Excitation Contribution : 9.3467 % ||T1||/||T2|| : 3.1143 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.586824 | | 2 1 | 2 2 | 13 | | 0.712790 | | 2 1 | 4 2 | 15 | | 0.223521 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.074473 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.088008 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.066008 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.101991 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.075178 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.092627 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.091454 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.087547 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.099438 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.089600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.190424 Printed all double excitations greater than 0.061145 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7790 % Double Excitation Contribution : 10.2210 % ||T1||/||T2|| : 2.9637 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 14 | | 0.932095 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.114863 | | 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.135449 | | 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.107118 | | 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.162463 | | 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.119898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.189504 Printed all double excitations greater than 0.063941 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2310 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 0.1283244034 3.4918846437 2 0.2342706715 6.3748292512 3 0.3083032054 8.3893569757 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.541667144383823 @@ 2 2 -7.435720876263204 @@ 2 3 -7.361688342343716 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4581 % Double Excitation Contribution (+/-): 0.0096 % / 1.5324 % ||T1||/||T2|| : 7.9908 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.663837 | | 2 1 | 2 2 | 13 | | -0.647974 | | 2 1 | 3 2 | 14 | | -0.243776 | | 2 1 | 4 2 | 15 | | -0.234031 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.035889 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.040346 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.033336 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.044901 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.036464 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.029257 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.033301 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027635 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.035303 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.029548 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.198452 Printed all double excitations greater than 0.024835 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6341 % Double Excitation Contribution (+/-): 0.0075 % / 2.3584 % ||T1||/||T2|| : 6.4240 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.719831 | | 2 1 | 2 2 | 13 | | 0.600183 | | 2 1 | 4 2 | 15 | | 0.255750 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.049282 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.053730 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.045381 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.063276 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.050267 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.033126 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.037147 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.038073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.197620 Printed all double excitations greater than 0.030763 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7268 % Double Excitation Contribution (+/-): 0.0080 % / 2.2652 % ||T1||/||T2|| : 6.5567 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 13 | | -0.302831 | | 2 1 | 3 2 | 14 | | 0.928869 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.060911 | | 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.059876 | | 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.049731 | | 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.062969 | | 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.053152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.197714 Printed all double excitations greater than 0.030155 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1166 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 0.1525263035 4.1504518477 2 0.2434311389 6.6240982504 3 0.3218976835 8.7592815429 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.517465244218353 @@ 3 2 -7.426560408816968 @@ 3 3 -7.348093864225858 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8983 % Double Excitation Contribution : 10.1017 % ||T1||/||T2|| : 2.9832 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.741902 | | 3 1 | 2 2 | 13 | | -0.560621 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.101725 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.105810 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.092440 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.113627 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.095006 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.082678 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.079196 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.075505 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.076717 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.071015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.189629 Printed all double excitations greater than 0.063566 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6241 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6533 % Double Excitation Contribution : 9.3467 % ||T1||/||T2|| : 3.1143 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.586824 | | 3 1 | 2 2 | 13 | | 0.712790 | | 3 1 | 4 2 | 15 | | 0.223521 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.074473 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.088008 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.066008 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.101991 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.075178 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.092627 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.091454 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.087547 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.099438 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.089600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.190424 Printed all double excitations greater than 0.061145 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7790 % Double Excitation Contribution : 10.2210 % ||T1||/||T2|| : 2.9637 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 14 | | 0.932095 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.114863 | | 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.135449 | | 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.107118 | | 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.162463 | | 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.119898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.189504 Printed all double excitations greater than 0.063941 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2310 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 0.1283244034 3.4918846437 2 0.2342706715 6.3748292512 3 0.3083032054 8.3893569757 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.541667144383821 @@ 3 2 -7.435720876263197 @@ 3 3 -7.361688342343714 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4581 % Double Excitation Contribution (+/-): 0.0096 % / 1.5324 % ||T1||/||T2|| : 7.9908 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.663837 | | 3 1 | 2 2 | 13 | | -0.647974 | | 3 1 | 3 2 | 14 | | -0.243776 | | 3 1 | 4 2 | 15 | | -0.234031 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.035889 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.040346 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.033336 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.044901 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.036464 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.029257 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.033301 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027635 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.035303 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.029548 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.198452 Printed all double excitations greater than 0.024835 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6341 % Double Excitation Contribution (+/-): 0.0075 % / 2.3584 % ||T1||/||T2|| : 6.4240 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.719831 | | 3 1 | 2 2 | 13 | | 0.600183 | | 3 1 | 4 2 | 15 | | 0.255750 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.049282 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.053730 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.045381 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.063276 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.050267 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.033126 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.037147 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.038073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.197620 Printed all double excitations greater than 0.030763 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7268 % Double Excitation Contribution (+/-): 0.0080 % / 2.2652 % ||T1||/||T2|| : 6.5567 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 13 | | -0.302831 | | 3 1 | 3 2 | 14 | | 0.928869 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.060911 | | 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.059876 | | 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.049731 | | 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.062969 | | 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.053152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.197714 Printed all double excitations greater than 0.030155 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 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 0.3162224265 8.6048499444 2 0.4912659771 13.3680272518 3 0.6275490969 17.0764795864 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.353769121215374 @@ 4 2 -7.178725570671074 @@ 4 3 -7.042442450855508 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3412 % Double Excitation Contribution : 10.6588 % ||T1||/||T2|| : 2.8952 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.940536 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.117475 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.127953 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.109192 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.141634 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.115469 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.189041 Printed all double excitations greater than 0.065296 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.5168 % Double Excitation Contribution : 97.4832 % ||T1||/||T2|| : 0.1607 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | -0.088823 | | 4 1 | 2 2 | 6 | | -0.065614 | | 4 1 | 3 2 | 7 | | -0.113518 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.273334 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.358883 | | 3 2 1 1 | 4 1 2 2 | 15 12 | 257 | 0.198890 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.358883 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.423585 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.218464 | | 3 2 1 1 | 4 2 2 2 | 15 13 | 279 | -0.197572 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.218464 | | 3 2 1 1 | 1 4 2 2 | 12 15 | 320 | 0.198890 | | 3 2 1 1 | 2 4 2 2 | 13 15 | 321 | -0.197572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8885 Printed all single excitations greater than 0.031729 Printed all double excitations greater than 0.197467 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.8109 % Double Excitation Contribution : 97.1891 % ||T1||/||T2|| : 0.1701 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 6 | | 0.100245 | | 4 1 | 3 2 | 7 | | 0.130055 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.460939 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.247042 | | 3 2 1 1 | 4 1 2 2 | 15 12 | 257 | 0.197979 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.247049 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.451283 | | 3 2 1 1 | 4 2 2 2 | 15 13 | 279 | 0.253642 | | 3 2 1 1 | 1 4 2 2 | 12 15 | 320 | 0.197984 | | 3 2 1 1 | 2 4 2 2 | 13 15 | 321 | 0.253642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8788 Printed all single excitations greater than 0.033531 Printed all double excitations greater than 0.197169 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1680 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 0.3168445803 8.6217796093 2 0.4800329378 13.0623607043 3 0.6104770695 16.6119260909 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.353146967461208 @@ 4 2 -7.189958609944180 @@ 4 3 -7.059514478208181 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5906 % Double Excitation Contribution (+/-): 0.0076 % / 2.4018 % ||T1||/||T2|| : 6.3643 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.982771 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.061074 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.066327 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.055902 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.073645 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.060715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.197576 Printed all double excitations greater than 0.031044 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0208 % / 99.9792 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | -0.272070 | | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.363030 | | 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | 0.201951 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.363030 | | 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.443704 | | 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | -0.233221 | | 3 2 1 1 | 4 2 2 2 | 15 13 | (-) 279 | -0.213564 | | 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | -0.233221 | | 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.201951 | | 3 2 1 1 | 2 4 2 2 | 13 15 | (-) 321 | -0.213564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9034 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.6119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4794 % Double Excitation Contribution (+/-): 0.0106 % / 99.5100 % ||T1||/||T2|| : 0.0694 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.019243 | | 4 1 | 2 2 | 6 | | -0.056715 | | 4 1 | 3 2 | 7 | | -0.034628 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.503307 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | 0.232662 | | 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | 0.374892 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.503307 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.232662 | | 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | -0.374892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9491 Printed all single excitations greater than 0.013848 Printed all double excitations greater than 0.199520 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 : 1532 Total number of amplitudes in ccsd : 1576 Iter. 1: Coupled cluster RSTAR energy : -7.6699915477574301 Iter. 1: Coupled cluster CC3 energy : -7.6702324945305378 Iter. 2: Coupled cluster CC3 energy : -7.6702819162222458 Iter. 3: Coupled cluster CC3 energy : -7.6703020101730903 Iter. 4: Coupled cluster CC3 energy : -7.6703043742342674 Iter. 5: Coupled cluster CC3 energy : -7.6703036981002279 Iter. 6: Coupled cluster CC3 energy : -7.6703033803004228 Iter. 7: Coupled cluster CC3 energy : -7.6703036333565917 Iter. 8: Coupled cluster CC3 energy : -7.6703037141835813 Iter. 9: Coupled cluster CC3 energy : -7.6703037143256605 CC3 energy converged to within 0.10D-07 is -7.670303714326 Final 2-norm of the CC vector function: 7.54461756D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.6060530335 Total RSTAR energy: -7.6699915478 Total CC3 energy: -7.6703037143 +--------------------------------------------+ ! 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: 1576 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= 0.235291 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1040897768 2.8324269101 2 0.2196773507 5.9777247908 3 0.2348079197 6.3894485195 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.566213937479993 @@ 1 2 -7.450626363674479 @@ 1 3 -7.435495794589206 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8324 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2039 % Double Excitation Contribution : 8.7961 % ||T1||/||T2|| : 3.2200 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.833365 | | 1 1 | 2 2 | 24 | | -0.230081 | | 1 1 | 3 2 | 25 | | 0.367405 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.099686 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.133776 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.110505 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.116145 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.099967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.191001 Printed all double excitations greater than 0.059317 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1241 % Double Excitation Contribution : 9.8759 % ||T1||/||T2|| : 3.0209 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 24 | | 0.873951 | | 1 1 | 3 2 | 25 | | 0.301107 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.095618 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.126620 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.098787 | | 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.167897 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.106151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.189867 Printed all double excitations greater than 0.062852 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.3894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1679 % Double Excitation Contribution : 8.8321 % ||T1||/||T2|| : 3.2128 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | -0.436228 | | 1 1 | 2 2 | 24 | | -0.201872 | | 1 1 | 3 2 | 25 | | 0.794825 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.064392 | | 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.093538 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.078087 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.105018 | | 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.092744 | | 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.112464 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.097217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.190964 Printed all double excitations greater than 0.059438 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= 0.234808 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.104090 2.832428 2 0.219677 5.977726 3 0.234808 6.389450 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 -7.435495755182505 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8324 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2039 % Double Excitation Contribution : 8.7961 % ||T1||/||T2|| : 3.2200 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.833365 | | 1 1 | 2 2 | 24 | | -0.230081 | | 1 1 | 3 2 | 25 | | 0.367405 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.099686 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.133776 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.110505 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.116145 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.099967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.191001 Printed all double excitations greater than 0.059317 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1241 % Double Excitation Contribution : 9.8759 % ||T1||/||T2|| : 3.0209 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 24 | | 0.873951 | | 1 1 | 3 2 | 25 | | 0.301107 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.095618 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.126620 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.098787 | | 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.167897 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.106151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.189867 Printed all double excitations greater than 0.062852 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.3894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1679 % Double Excitation Contribution : 8.8321 % ||T1||/||T2|| : 3.2128 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | -0.436228 | | 1 1 | 2 2 | 24 | | -0.201872 | | 1 1 | 3 2 | 25 | | 0.794825 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.064392 | | 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.093538 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.078087 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.105018 | | 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.092744 | | 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.112464 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.097217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.190964 Printed all double excitations greater than 0.059438 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= 0.219677 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.104092 2.832476 2 0.219679 5.977765 Converged root to diff. -0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -7.450624880587923 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2039 % Double Excitation Contribution : 8.7961 % ||T1||/||T2|| : 3.2200 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.833365 | | 1 1 | 2 2 | 24 | | -0.230076 | | 1 1 | 3 2 | 25 | | 0.367406 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.099687 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.133775 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.110506 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.116145 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.099967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.191001 Printed all double excitations greater than 0.059316 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1241 % Double Excitation Contribution : 9.8759 % ||T1||/||T2|| : 3.0209 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 24 | | 0.873952 | | 1 1 | 3 2 | 25 | | 0.301106 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.095619 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.126620 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.098787 | | 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.167897 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.106151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.189867 Printed all double excitations greater than 0.062852 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.104092 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.104108 2.832911 Converged root to diff. -0.000016 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.566196138855019 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2111 % Double Excitation Contribution : 8.7889 % ||T1||/||T2|| : 3.2215 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.833403 | | 1 1 | 2 2 | 24 | | -0.230077 | | 1 1 | 3 2 | 25 | | 0.367419 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.099626 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.133700 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.110447 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.116110 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.099947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.191009 Printed all double excitations greater than 0.059292 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3108 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= 0.234388 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0896196737 2.4386753750 2 0.1989791254 5.4144974314 3 0.2338772159 6.3641227787 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.580684040582852 @@ 1 2 -7.471324588910116 @@ 1 3 -7.436426498467761 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4387 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8587 % Double Excitation Contribution (+/-): 0.0144 % / 1.1268 % ||T1||/||T2|| : 9.3070 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.823899 | | 1 1 | 2 2 | 24 | | -0.339419 | | 1 1 | 3 2 | 25 | | 0.329254 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.033211 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.037036 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.045400 | | 1 1 1 1 | 7 1 2 2 | 29 23 | (-) 429 | 0.024860 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.043571 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.198855 Printed all double excitations greater than 0.021366 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0144 % Double Excitation Contribution (+/-): 0.0063 % / 1.9792 % ||T1||/||T2|| : 7.0259 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.256471 | | 1 1 | 2 2 | 24 | | 0.790794 | | 1 1 | 3 2 | 25 | | 0.364017 | | 1 1 | 6 2 | 28 | | -0.341357 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.070152 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.041420 | | 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.029044 | | 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.037895 | | 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.042208 | | 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.045262 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.031387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.198004 Printed all double excitations greater than 0.028182 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.3641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5127 % Double Excitation Contribution (+/-): 0.0101 % / 2.4772 % ||T1||/||T2|| : 6.2614 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | -0.463355 | | 1 1 | 3 2 | 25 | | 0.819893 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.047701 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.052611 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.035126 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.048300 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.035504 | | 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.054916 | | 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.047720 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.059164 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.049013 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9529 Printed all single excitations greater than 0.197497 Printed all double excitations greater than 0.031542 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= 0.233877 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.089620 2.438675 2 0.198979 5.414498 3 0.233877 6.364123 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 -7.436426500325368 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4387 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8587 % Double Excitation Contribution (+/-): 0.0144 % / 1.1268 % ||T1||/||T2|| : 9.3070 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.823899 | | 1 1 | 2 2 | 24 | | -0.339419 | | 1 1 | 3 2 | 25 | | 0.329254 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.033211 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.037036 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.045400 | | 1 1 1 1 | 7 1 2 2 | 29 23 | (-) 429 | 0.024860 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.043571 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.198855 Printed all double excitations greater than 0.021366 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0144 % Double Excitation Contribution (+/-): 0.0063 % / 1.9792 % ||T1||/||T2|| : 7.0259 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.256471 | | 1 1 | 2 2 | 24 | | 0.790794 | | 1 1 | 3 2 | 25 | | 0.364017 | | 1 1 | 6 2 | 28 | | -0.341357 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.070152 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.041420 | | 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.029044 | | 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.037895 | | 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.042208 | | 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.045262 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.031387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.198004 Printed all double excitations greater than 0.028182 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.3641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5127 % Double Excitation Contribution (+/-): 0.0101 % / 2.4772 % ||T1||/||T2|| : 6.2614 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | -0.463355 | | 1 1 | 3 2 | 25 | | 0.819893 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.047701 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.052611 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.035126 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.048300 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.035504 | | 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.054916 | | 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.047720 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.059164 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.049014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9529 Printed all single excitations greater than 0.197497 Printed all double excitations greater than 0.031542 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= 0.198979 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.089618 2.438643 2 0.198979 5.414504 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 -7.471324357858179 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8587 % Double Excitation Contribution (+/-): 0.0144 % / 1.1268 % ||T1||/||T2|| : 9.3070 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.823899 | | 1 1 | 2 2 | 24 | | -0.339419 | | 1 1 | 3 2 | 25 | | 0.329254 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.033211 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.037036 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.045400 | | 1 1 1 1 | 7 1 2 2 | 29 23 | (-) 429 | 0.024860 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.043571 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.198855 Printed all double excitations greater than 0.021366 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0145 % Double Excitation Contribution (+/-): 0.0063 % / 1.9792 % ||T1||/||T2|| : 7.0260 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.256468 | | 1 1 | 2 2 | 24 | | 0.790795 | | 1 1 | 3 2 | 25 | | 0.364016 | | 1 1 | 6 2 | 28 | | -0.341358 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.070152 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.041420 | | 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.029044 | | 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.037895 | | 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.042208 | | 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.045262 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.031387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.198004 Printed all double excitations greater than 0.028182 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.089618 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.089615 2.438547 Converged root to diff. 0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.580688746665492 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8587 % Double Excitation Contribution (+/-): 0.0144 % / 1.1268 % ||T1||/||T2|| : 9.3070 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.823899 | | 1 1 | 2 2 | 24 | | -0.339419 | | 1 1 | 3 2 | 25 | | 0.329254 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.033211 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.037036 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.045400 | | 1 1 1 1 | 7 1 2 2 | 29 23 | (-) 429 | 0.024860 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.043571 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.198855 Printed all double excitations greater than 0.021366 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1166 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= 0.321898 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1518286449 4.1314675893 2 0.2428583567 6.6085120538 3 0.3213036366 8.7431167023 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.518475069468995 @@ 2 2 -7.427445357587617 @@ 2 3 -7.349000077771812 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5190 % Double Excitation Contribution : 10.4810 % ||T1||/||T2|| : 2.9225 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.739873 | | 2 1 | 2 2 | 13 | | -0.559846 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.104621 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.108104 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.093991 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.115492 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.095923 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.085358 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.081292 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.076912 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.078280 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.071803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.189229 Printed all double excitations greater than 0.064749 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3133 % Double Excitation Contribution : 9.6867 % ||T1||/||T2|| : 3.0534 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.586517 | | 2 1 | 2 2 | 13 | | 0.710765 | | 2 1 | 4 2 | 15 | | 0.223090 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.076363 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.089776 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.067231 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.103727 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.076101 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.095647 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.093626 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.089140 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.101113 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.090465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.190067 Printed all double excitations greater than 0.062247 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4322 % Double Excitation Contribution : 10.5678 % ||T1||/||T2|| : 2.9091 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 14 | | 0.930057 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.118448 | | 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.138520 | | 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.109030 | | 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.165109 | | 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.121121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.189137 Printed all double excitations greater than 0.065016 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= 0.321304 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.151829 4.131470 2 0.242858 6.608514 3 0.321304 8.743118 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 -7.349000014398758 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5190 % Double Excitation Contribution : 10.4810 % ||T1||/||T2|| : 2.9225 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.739873 | | 2 1 | 2 2 | 13 | | -0.559846 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.104621 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.108104 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.093991 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.115492 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.095923 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.085358 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.081292 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.076912 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.078280 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.071803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.189229 Printed all double excitations greater than 0.064749 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3133 % Double Excitation Contribution : 9.6867 % ||T1||/||T2|| : 3.0534 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.586516 | | 2 1 | 2 2 | 13 | | 0.710765 | | 2 1 | 4 2 | 15 | | 0.223090 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.076363 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.089776 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.067231 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.103727 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.076101 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.095647 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.093626 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.089140 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.101113 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.090465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.190067 Printed all double excitations greater than 0.062247 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4322 % Double Excitation Contribution : 10.5678 % ||T1||/||T2|| : 2.9091 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 14 | | 0.930057 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.118448 | | 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.138520 | | 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.109030 | | 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.165109 | | 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.121121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.189137 Printed all double excitations greater than 0.065016 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= 0.242858 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.151839 4.131748 2 0.242867 6.608743 Converged root to diff. -0.000008 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.427436880622463 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5190 % Double Excitation Contribution : 10.4810 % ||T1||/||T2|| : 2.9225 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.739880 | | 2 1 | 2 2 | 13 | | -0.559838 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.104622 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.108105 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.093992 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.115494 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.095924 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.085357 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.081291 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.076911 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.078279 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.071802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.189229 Printed all double excitations greater than 0.064749 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3133 % Double Excitation Contribution : 9.6867 % ||T1||/||T2|| : 3.0534 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.586507 | | 2 1 | 2 2 | 13 | | 0.710772 | | 2 1 | 4 2 | 15 | | 0.223092 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.076361 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.089775 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.067230 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.103726 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.076100 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.095648 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.093627 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.089141 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.101114 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.090466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.190067 Printed all double excitations greater than 0.062247 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.151839 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.151851 4.132067 Converged root to diff. -0.000012 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.518453051926950 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5280 % Double Excitation Contribution : 10.4720 % ||T1||/||T2|| : 2.9239 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.739925 | | 2 1 | 2 2 | 13 | | -0.559861 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.104542 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.108039 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.093942 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.115451 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.095910 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.085294 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.081245 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.076872 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.078256 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.071789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.189239 Printed all double excitations greater than 0.064721 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2310 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= 0.308303 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1280315528 3.4839157749 2 0.2337794634 6.3614627987 3 0.3078486459 8.3769877816 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.542272161499660 @@ 2 2 -7.436524250934760 @@ 2 3 -7.362455068442794 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3912 % Double Excitation Contribution (+/-): 0.0100 % / 1.5988 % ||T1||/||T2|| : 7.8204 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.664080 | | 2 1 | 2 2 | 13 | | -0.647450 | | 2 1 | 3 2 | 14 | | -0.243467 | | 2 1 | 4 2 | 15 | | -0.233728 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.037114 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.041415 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.034089 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.045804 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.036972 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.030371 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.034275 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.028309 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.036049 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.029962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.198385 Printed all double excitations greater than 0.025368 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5455 % Double Excitation Contribution (+/-): 0.0079 % / 2.4465 % ||T1||/||T2|| : 6.3042 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.718574 | | 2 1 | 2 2 | 13 | | 0.600939 | | 2 1 | 4 2 | 15 | | 0.255921 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.050739 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.054910 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.046214 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.064367 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.050828 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.034125 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.038046 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.038804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.197530 Printed all double excitations greater than 0.031333 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6334 % Double Excitation Contribution (+/-): 0.0085 % / 2.3581 % ||T1||/||T2|| : 6.4230 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 13 | | -0.301974 | | 2 1 | 3 2 | 14 | | 0.928650 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.062856 | | 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.061334 | | 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.050709 | | 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.064192 | | 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.053824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.197619 Printed all double excitations greater than 0.030768 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= 0.307849 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.128032 3.483916 2 0.233779 6.361463 3 0.307849 8.376988 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 -7.362455069670246 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3912 % Double Excitation Contribution (+/-): 0.0100 % / 1.5988 % ||T1||/||T2|| : 7.8204 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.664080 | | 2 1 | 2 2 | 13 | | -0.647450 | | 2 1 | 3 2 | 14 | | -0.243467 | | 2 1 | 4 2 | 15 | | -0.233728 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.037114 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.041415 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.034089 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.045804 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.036972 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.030371 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.034275 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.028309 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.036049 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.029962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.198385 Printed all double excitations greater than 0.025368 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5455 % Double Excitation Contribution (+/-): 0.0079 % / 2.4465 % ||T1||/||T2|| : 6.3042 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.718574 | | 2 1 | 2 2 | 13 | | 0.600939 | | 2 1 | 4 2 | 15 | | 0.255921 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.050739 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.054910 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.046214 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.064367 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.050828 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.034125 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.038046 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.038804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.197530 Printed all double excitations greater than 0.031333 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6334 % Double Excitation Contribution (+/-): 0.0085 % / 2.3581 % ||T1||/||T2|| : 6.4230 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 13 | | -0.301974 | | 2 1 | 3 2 | 14 | | 0.928650 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.062856 | | 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.061334 | | 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.050709 | | 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.064192 | | 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.053824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.197619 Printed all double excitations greater than 0.030768 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= 0.233779 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.128032 3.483920 2 0.233780 6.361469 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 -7.436524038499353 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3912 % Double Excitation Contribution (+/-): 0.0100 % / 1.5988 % ||T1||/||T2|| : 7.8204 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.664082 | | 2 1 | 2 2 | 13 | | -0.647448 | | 2 1 | 3 2 | 14 | | -0.243467 | | 2 1 | 4 2 | 15 | | -0.233727 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.037114 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.041415 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.034090 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.045804 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.036973 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.030371 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.034275 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.028309 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.036048 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.029962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.198385 Printed all double excitations greater than 0.025368 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5456 % Double Excitation Contribution (+/-): 0.0079 % / 2.4465 % ||T1||/||T2|| : 6.3042 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.718573 | | 2 1 | 2 2 | 13 | | 0.600940 | | 2 1 | 4 2 | 15 | | 0.255921 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.050739 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.054910 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.046214 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.064367 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.050828 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.034125 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.038046 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.038805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.197530 Printed all double excitations greater than 0.031333 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.128032 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.128032 3.483928 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 -7.542271727921854 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3912 % Double Excitation Contribution (+/-): 0.0100 % / 1.5988 % ||T1||/||T2|| : 7.8204 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.664082 | | 2 1 | 2 2 | 13 | | -0.647448 | | 2 1 | 3 2 | 14 | | -0.243467 | | 2 1 | 4 2 | 15 | | -0.233727 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.037114 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.041415 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.034090 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.045804 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.036973 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.030371 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.034275 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.028309 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.036048 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.029962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.198385 Printed all double excitations greater than 0.025368 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1166 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= 0.321898 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1518286449 4.1314675893 2 0.2428583567 6.6085120538 3 0.3213036366 8.7431167023 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.518475069468995 @@ 3 2 -7.427445357587616 @@ 3 3 -7.349000077771812 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5190 % Double Excitation Contribution : 10.4810 % ||T1||/||T2|| : 2.9225 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.739873 | | 3 1 | 2 2 | 13 | | -0.559846 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.104621 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.108104 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.093991 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.115492 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.095923 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.085358 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.081292 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.076912 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.078280 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.071803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.189229 Printed all double excitations greater than 0.064749 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3133 % Double Excitation Contribution : 9.6867 % ||T1||/||T2|| : 3.0534 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.586517 | | 3 1 | 2 2 | 13 | | 0.710765 | | 3 1 | 4 2 | 15 | | 0.223090 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.076363 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.089776 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.067231 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.103727 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.076101 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.095647 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.093626 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.089140 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.101113 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.090465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.190067 Printed all double excitations greater than 0.062247 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4322 % Double Excitation Contribution : 10.5678 % ||T1||/||T2|| : 2.9091 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 14 | | 0.930057 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.118448 | | 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.138520 | | 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.109030 | | 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.165109 | | 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.121121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.189137 Printed all double excitations greater than 0.065016 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= 0.321304 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.151829 4.131470 2 0.242858 6.608514 3 0.321304 8.743118 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 -7.349000014398759 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5190 % Double Excitation Contribution : 10.4810 % ||T1||/||T2|| : 2.9225 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.739873 | | 3 1 | 2 2 | 13 | | -0.559846 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.104621 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.108104 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.093991 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.115492 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.095923 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.085358 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.081292 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.076912 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.078280 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.071803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.189229 Printed all double excitations greater than 0.064749 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3133 % Double Excitation Contribution : 9.6867 % ||T1||/||T2|| : 3.0534 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.586516 | | 3 1 | 2 2 | 13 | | 0.710765 | | 3 1 | 4 2 | 15 | | 0.223090 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.076363 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.089776 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.067231 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.103727 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.076101 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.095647 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.093626 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.089140 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.101113 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.090465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.190067 Printed all double excitations greater than 0.062247 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4322 % Double Excitation Contribution : 10.5678 % ||T1||/||T2|| : 2.9091 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 14 | | 0.930057 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.118448 | | 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.138520 | | 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.109030 | | 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.165109 | | 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.121121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.189137 Printed all double excitations greater than 0.065016 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= 0.242858 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.151839 4.131748 2 0.242867 6.608743 Converged root to diff. -0.000008 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.427436880622463 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5190 % Double Excitation Contribution : 10.4810 % ||T1||/||T2|| : 2.9225 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.739880 | | 3 1 | 2 2 | 13 | | -0.559838 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.104622 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.108105 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.093992 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.115494 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.095924 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.085357 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.081291 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.076911 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.078279 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.071802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.189229 Printed all double excitations greater than 0.064749 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3133 % Double Excitation Contribution : 9.6867 % ||T1||/||T2|| : 3.0534 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.586507 | | 3 1 | 2 2 | 13 | | 0.710772 | | 3 1 | 4 2 | 15 | | 0.223092 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.076361 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.089775 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.067230 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.103726 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.076100 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.095648 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.093627 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.089141 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.101114 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.090466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.190067 Printed all double excitations greater than 0.062247 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.151839 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.151851 4.132067 Converged root to diff. -0.000012 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.518453051926950 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5280 % Double Excitation Contribution : 10.4720 % ||T1||/||T2|| : 2.9239 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.739925 | | 3 1 | 2 2 | 13 | | -0.559861 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.104542 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.108039 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.093942 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.115451 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.095910 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.085294 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.081245 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.076872 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.078256 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.071789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.189239 Printed all double excitations greater than 0.064721 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2310 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= 0.308303 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1280315528 3.4839157749 2 0.2337794634 6.3614627987 3 0.3078486459 8.3769877816 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.542272161499654 @@ 3 2 -7.436524250934759 @@ 3 3 -7.362455068442795 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3912 % Double Excitation Contribution (+/-): 0.0100 % / 1.5988 % ||T1||/||T2|| : 7.8204 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.664080 | | 3 1 | 2 2 | 13 | | -0.647450 | | 3 1 | 3 2 | 14 | | -0.243467 | | 3 1 | 4 2 | 15 | | -0.233728 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.037114 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.041415 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.034089 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.045804 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.036972 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.030371 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.034275 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.028309 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.036049 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.029962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.198385 Printed all double excitations greater than 0.025368 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5455 % Double Excitation Contribution (+/-): 0.0079 % / 2.4465 % ||T1||/||T2|| : 6.3042 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.718574 | | 3 1 | 2 2 | 13 | | 0.600939 | | 3 1 | 4 2 | 15 | | 0.255921 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.050739 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.054910 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.046214 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.064367 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.050828 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.034125 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.038046 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.038804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.197530 Printed all double excitations greater than 0.031333 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6334 % Double Excitation Contribution (+/-): 0.0085 % / 2.3581 % ||T1||/||T2|| : 6.4230 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 13 | | -0.301974 | | 3 1 | 3 2 | 14 | | 0.928650 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.062856 | | 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.061334 | | 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.050709 | | 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.064192 | | 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.053824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.197619 Printed all double excitations greater than 0.030768 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= 0.307849 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.128032 3.483916 2 0.233779 6.361463 3 0.307849 8.376988 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 -7.362455069670247 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3912 % Double Excitation Contribution (+/-): 0.0100 % / 1.5988 % ||T1||/||T2|| : 7.8204 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.664080 | | 3 1 | 2 2 | 13 | | -0.647450 | | 3 1 | 3 2 | 14 | | -0.243467 | | 3 1 | 4 2 | 15 | | -0.233728 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.037114 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.041415 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.034089 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.045804 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.036972 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.030371 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.034275 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.028309 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.036049 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.029962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.198385 Printed all double excitations greater than 0.025368 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5455 % Double Excitation Contribution (+/-): 0.0079 % / 2.4465 % ||T1||/||T2|| : 6.3042 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.718574 | | 3 1 | 2 2 | 13 | | 0.600939 | | 3 1 | 4 2 | 15 | | 0.255921 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.050739 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.054910 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.046214 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.064367 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.050828 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.034125 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.038046 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.038804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.197530 Printed all double excitations greater than 0.031333 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6334 % Double Excitation Contribution (+/-): 0.0085 % / 2.3581 % ||T1||/||T2|| : 6.4230 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 13 | | -0.301974 | | 3 1 | 3 2 | 14 | | 0.928650 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.062856 | | 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.061334 | | 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.050709 | | 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.064192 | | 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.053824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.197619 Printed all double excitations greater than 0.030768 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= 0.233779 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.128032 3.483920 2 0.233780 6.361469 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 -7.436524038499352 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3912 % Double Excitation Contribution (+/-): 0.0100 % / 1.5988 % ||T1||/||T2|| : 7.8204 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.664082 | | 3 1 | 2 2 | 13 | | -0.647448 | | 3 1 | 3 2 | 14 | | -0.243467 | | 3 1 | 4 2 | 15 | | -0.233727 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.037114 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.041415 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.034090 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.045804 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.036973 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.030371 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.034275 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.028309 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.036048 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.029962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.198385 Printed all double excitations greater than 0.025368 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5456 % Double Excitation Contribution (+/-): 0.0079 % / 2.4465 % ||T1||/||T2|| : 6.3042 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.718573 | | 3 1 | 2 2 | 13 | | 0.600940 | | 3 1 | 4 2 | 15 | | 0.255921 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.050739 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.054910 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.046214 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.064367 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.050828 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.034125 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.038046 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.038805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.197530 Printed all double excitations greater than 0.031333 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.128032 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.128032 3.483928 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 -7.542271727921850 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3912 % Double Excitation Contribution (+/-): 0.0100 % / 1.5988 % ||T1||/||T2|| : 7.8204 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.664082 | | 3 1 | 2 2 | 13 | | -0.647448 | | 3 1 | 3 2 | 14 | | -0.243467 | | 3 1 | 4 2 | 15 | | -0.233727 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.037114 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.041415 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.034090 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.045804 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.036973 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.030371 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.034275 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.028309 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.036048 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.029962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.198385 Printed all double excitations greater than 0.025368 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 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= 0.627549 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3155419442 8.5863330777 2 0.4799984273 13.0614216245 3 0.6163589522 16.7719802582 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.354761770137909 @@ 4 2 -7.190305287058962 @@ 4 3 -7.053944762175595 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9177 % Double Excitation Contribution : 11.0823 % ||T1||/||T2|| : 2.8326 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.938247 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.120369 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.130460 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.110654 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.143749 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.116392 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.188592 Printed all double excitations greater than 0.066580 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.3691 % Double Excitation Contribution : 97.6309 % ||T1||/||T2|| : 0.1558 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | -0.091461 | | 4 1 | 2 2 | 6 | | -0.061800 | | 4 1 | 3 2 | 7 | | -0.106882 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.275457 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.361215 | | 3 2 1 1 | 4 1 2 2 | 15 12 | 257 | 0.200037 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.361215 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.425428 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.215437 | | 3 2 1 1 | 4 2 2 2 | 15 13 | 279 | -0.198100 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.215437 | | 3 2 1 1 | 1 4 2 2 | 12 15 | 320 | 0.200037 | | 3 2 1 1 | 2 4 2 2 | 13 15 | 321 | -0.198100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8904 Printed all single excitations greater than 0.030784 Printed all double excitations greater than 0.197617 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.3520 % Double Excitation Contribution : 97.6480 % ||T1||/||T2|| : 0.1552 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.031487 | | 4 1 | 2 2 | 6 | | 0.091063 | | 4 1 | 3 2 | 7 | | 0.119119 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.462233 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.245544 | | 3 2 1 1 | 4 1 2 2 | 15 12 | 257 | 0.198399 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.245556 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.459264 | | 3 2 1 1 | 4 2 2 2 | 15 13 | 279 | 0.256167 | | 3 2 1 1 | 1 4 2 2 | 12 15 | 320 | 0.198408 | | 3 2 1 1 | 2 4 2 2 | 13 15 | 321 | 0.256166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8824 Printed all single excitations greater than 0.030672 Printed all double excitations greater than 0.197634 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= 0.616359 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.315543 8.586375 2 0.480026 13.062165 3 0.616387 16.772732 Converged root to diff. -0.000028 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.053917145300686 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9179 % Double Excitation Contribution : 11.0821 % ||T1||/||T2|| : 2.8326 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.938248 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.120371 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.130461 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.110655 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.143750 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.116393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.188593 Printed all double excitations greater than 0.066579 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.3690 % Double Excitation Contribution : 97.6310 % ||T1||/||T2|| : 0.1558 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | -0.091451 | | 4 1 | 2 2 | 6 | | -0.061802 | | 4 1 | 3 2 | 7 | | -0.106885 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.275450 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.361212 | | 3 2 1 1 | 4 1 2 2 | 15 12 | 257 | 0.200034 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.361212 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.425436 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.215440 | | 3 2 1 1 | 4 2 2 2 | 15 13 | 279 | -0.198104 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.215440 | | 3 2 1 1 | 1 4 2 2 | 12 15 | 320 | 0.200034 | | 3 2 1 1 | 2 4 2 2 | 13 15 | 321 | -0.198104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8904 Printed all single excitations greater than 0.030783 Printed all double excitations greater than 0.197617 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.3519 % Double Excitation Contribution : 97.6481 % ||T1||/||T2|| : 0.1552 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.031486 | | 4 1 | 2 2 | 6 | | 0.091062 | | 4 1 | 3 2 | 7 | | 0.119117 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.462238 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.245550 | | 3 2 1 1 | 4 1 2 2 | 15 12 | 257 | 0.198403 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.245562 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.459257 | | 3 2 1 1 | 4 2 2 2 | 15 13 | 279 | 0.256164 | | 3 2 1 1 | 1 4 2 2 | 12 15 | 320 | 0.198411 | | 3 2 1 1 | 2 4 2 2 | 13 15 | 321 | 0.256163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8824 Printed all single excitations greater than 0.030672 Printed all double excitations greater than 0.197634 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= 0.480026 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.315562 8.586873 2 0.480347 13.070903 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= 0.480347 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.315562 8.586872 2 0.480346 13.070883 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.189957573485645 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9276 % Double Excitation Contribution : 11.0724 % ||T1||/||T2|| : 2.8340 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.938301 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.120312 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.130408 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.110624 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.143719 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.116388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.188603 Printed all double excitations greater than 0.066550 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.3727 % Double Excitation Contribution : 97.6273 % ||T1||/||T2|| : 0.1559 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | -0.091357 | | 4 1 | 2 2 | 6 | | -0.061916 | | 4 1 | 3 2 | 7 | | -0.107072 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.275348 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.361116 | | 3 2 1 1 | 4 1 2 2 | 15 12 | 257 | 0.200016 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.361116 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.425369 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.215534 | | 3 2 1 1 | 4 2 2 2 | 15 13 | 279 | -0.198112 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.215534 | | 3 2 1 1 | 1 4 2 2 | 12 15 | 320 | 0.200016 | | 3 2 1 1 | 2 4 2 2 | 13 15 | 321 | -0.198112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8903 Printed all single excitations greater than 0.030807 Printed all double excitations greater than 0.197613 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.315562 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.315583 8.587442 Converged root to diff. -0.000021 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.354721003106755 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9389 % Double Excitation Contribution : 11.0611 % ||T1||/||T2|| : 2.8356 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.938361 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.120210 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.130322 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.110567 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.143656 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.116361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.188615 Printed all double excitations greater than 0.066516 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1680 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= 0.610477 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3163474189 8.6082511601 2 0.4684961877 12.7484297652 3 0.5989470803 16.2981791247 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.353956295405912 @@ 4 2 -7.201807526595138 @@ 4 3 -7.071356633979955 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4928 % Double Excitation Contribution (+/-): 0.0081 % / 2.4991 % ||T1||/||T2|| : 6.2358 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.982286 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.063060 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.068004 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.057085 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.075067 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.061479 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.197477 Printed all double excitations greater than 0.031668 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0200 % / 99.9800 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | -0.273456 | | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.364862 | | 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | 0.203016 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.364862 | | 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.445988 | | 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | -0.230444 | | 3 2 1 1 | 4 2 2 2 | 15 13 | (-) 279 | -0.214876 | | 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | -0.230444 | | 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.203016 | | 3 2 1 1 | 2 4 2 2 | 13 15 | (-) 321 | -0.214876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9060 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4106 % Double Excitation Contribution (+/-): 0.0104 % / 99.5789 % ||T1||/||T2|| : 0.0642 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.018525 | | 4 1 | 2 2 | 6 | | -0.052481 | | 4 1 | 3 2 | 7 | | -0.031651 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.505446 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | 0.229008 | | 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | 0.376005 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.505446 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.229008 | | 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | -0.376005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9501 Printed all single excitations greater than 0.012816 Printed all double excitations greater than 0.199589 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= 0.598947 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.316347 8.608250 2 0.468525 12.749208 3 0.598976 16.298970 Converged root to diff. -0.000029 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.071327585127769 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4928 % Double Excitation Contribution (+/-): 0.0081 % / 2.4991 % ||T1||/||T2|| : 6.2358 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.982286 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.063060 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.068004 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.057085 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.075067 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.061479 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.197477 Printed all double excitations greater than 0.031668 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0200 % / 99.9800 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | -0.273456 | | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.364862 | | 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | 0.203016 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.364862 | | 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.445988 | | 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | -0.230444 | | 3 2 1 1 | 4 2 2 2 | 15 13 | (-) 279 | -0.214876 | | 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | -0.230444 | | 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.203016 | | 3 2 1 1 | 2 4 2 2 | 13 15 | (-) 321 | -0.214876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9060 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4106 % Double Excitation Contribution (+/-): 0.0104 % / 99.5789 % ||T1||/||T2|| : 0.0642 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.018524 | | 4 1 | 2 2 | 6 | | -0.052481 | | 4 1 | 3 2 | 7 | | -0.031651 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.505446 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | 0.229008 | | 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | 0.376005 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.505446 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.229008 | | 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | -0.376005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9501 Printed all single excitations greater than 0.012816 Printed all double excitations greater than 0.199589 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= 0.468525 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.316347 8.608239 2 0.468837 12.757716 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= 0.468837 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.316347 8.608239 2 0.468837 12.757696 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.201466988675332 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4928 % Double Excitation Contribution (+/-): 0.0081 % / 2.4991 % ||T1||/||T2|| : 6.2358 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.982286 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.063060 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.068004 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.057085 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.075067 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.061479 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.197477 Printed all double excitations greater than 0.031668 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7577 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0200 % / 99.9800 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | -0.273399 | | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.364800 | | 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | 0.203007 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.364800 | | 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.445913 | | 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | -0.230508 | | 3 2 1 1 | 4 2 2 2 | 15 13 | (-) 279 | -0.214854 | | 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | -0.230508 | | 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.203007 | | 3 2 1 1 | 2 4 2 2 | 13 15 | (-) 321 | -0.214854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9060 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.316347 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.316369 8.608826 Converged root to diff. -0.000022 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.353935184232757 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6088 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4964 % Double Excitation Contribution (+/-): 0.0080 % / 2.4956 % ||T1||/||T2|| : 6.2404 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.982304 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.062980 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.067934 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.057038 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.075020 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.061464 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.197481 Printed all double excitations greater than 0.031646 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.6060530335 Total MP2 energy: -7.6575089820 Total CC2 energy: -7.6576692352 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1112944 | 3.02847 | 24426.290 | 96.88 | | ^1A1 | 2 | 0.2277031 | 6.19612 | 49975.048 | 95.77 | | ^1A1 | 3 | 0.2394895 | 6.51684 | 52561.878 | 95.59 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0898628 | 2.44529 | 19722.614 | 99.54 | | ^3A1 | 2 | 0.2024760 | 5.50965 | 44438.348 | 99.22 | | ^3A1 | 3 | 0.2393173 | 6.51216 | 52524.085 | 98.93 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1605166 | 4.36788 | 35229.315 | 95.63 | | ^1B1 | 2 | 0.2485313 | 6.76288 | 54546.315 | 95.44 | | ^1B1 | 3 | 0.3313297 | 9.01594 | 72718.468 | 95.83 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1307389 | 3.55759 | 28693.867 | 99.52 | | ^3B1 | 2 | 0.2384529 | 6.48863 | 52334.352 | 98.86 | | ^3B1 | 3 | 0.3147621 | 8.56511 | 69082.303 | 99.19 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1605166 | 4.36788 | 35229.315 | 95.63 | | ^1B2 | 2 | 0.2485313 | 6.76288 | 54546.315 | 95.44 | | ^1B2 | 3 | 0.3313297 | 9.01594 | 72718.468 | 95.83 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1307389 | 3.55759 | 28693.867 | 99.52 | | ^3B2 | 2 | 0.2384529 | 6.48863 | 52334.352 | 98.86 | | ^3B2 | 3 | 0.3147621 | 8.56511 | 69082.303 | 99.19 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3245162 | 8.83053 | 71223.072 | 95.24 | | ^1A2 | 2 | 0.6713198 | 18.26754 | 147337.662 | 0.08 | | ^1A2 | 3 | 0.7442483 | 20.25203 | 163343.614 | 73.12 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3249883 | 8.84338 | 71326.683 | 99.18 | | ^3A2 | 2 | 0.6710597 | 18.26046 | 147280.586 | 0.00 | | ^3A2 | 3 | 0.7459593 | 20.29859 | 163719.144 | 97.84 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.5463748688 2 ^1A1 -7.4299661590 3 ^1A1 -7.4181796950 1 ^3A1 -7.5678063947 2 ^3A1 -7.4551932213 3 ^3A1 -7.4183518912 1 ^1B1 -7.4971526632 2 ^1B1 -7.4091379362 3 ^1B1 -7.3263395106 1 ^3B1 -7.5269303544 2 ^3B1 -7.4192163794 3 ^3B1 -7.3429071014 1 ^1B2 -7.4971526632 2 ^1B2 -7.4091379362 3 ^1B2 -7.3263395106 1 ^3B2 -7.5269303544 2 ^3B2 -7.4192163794 3 ^3B2 -7.3429071014 1 ^1A2 -7.3331530394 2 ^1A2 -6.9863494467 3 ^1A2 -6.9134209595 1 ^3A2 -7.3326809502 2 ^3A2 -6.9866095032 3 ^3A2 -6.9117099195 Total SCF energy: -7.6060530335 Total RSTAR energy: -7.6576692352 Total CCSD energy: -7.6699915478 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1048084 | 2.85198 | 23002.785 | 91.59 | | ^1A1 | 2 | 0.2203508 | 5.99605 | 48361.409 | 90.44 | | ^1A1 | 3 | 0.2352907 | 6.40258 | 51640.332 | 91.46 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0896966 | 2.44077 | 19686.139 | 98.90 | | ^3A1 | 2 | 0.1993539 | 5.42470 | 43753.123 | 98.09 | | ^3A1 | 3 | 0.2343884 | 6.37803 | 51442.298 | 97.61 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1525263 | 4.15045 | 33475.654 | 89.90 | | ^1B1 | 2 | 0.2434311 | 6.62410 | 53426.959 | 90.65 | | ^1B1 | 3 | 0.3218977 | 8.75928 | 70648.375 | 89.78 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1283244 | 3.49188 | 28163.951 | 98.46 | | ^3B1 | 2 | 0.2342707 | 6.37483 | 51416.469 | 97.63 | | ^3B1 | 3 | 0.3083032 | 8.38936 | 67664.732 | 97.73 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1525263 | 4.15045 | 33475.654 | 89.90 | | ^1B2 | 2 | 0.2434311 | 6.62410 | 53426.959 | 90.65 | | ^1B2 | 3 | 0.3218977 | 8.75928 | 70648.375 | 89.78 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1283244 | 3.49188 | 28163.951 | 98.46 | | ^3B2 | 2 | 0.2342707 | 6.37483 | 51416.469 | 97.63 | | ^3B2 | 3 | 0.3083032 | 8.38936 | 67664.732 | 97.73 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3162224 | 8.60485 | 69402.800 | 89.34 | | ^1A2 | 2 | 0.4912660 | 13.36803 | 107820.418 | 2.52 | | ^1A2 | 3 | 0.6275491 | 17.07648 | 137731.105 | 2.81 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3168446 | 8.62178 | 69539.347 | 97.59 | | ^3A2 | 2 | 0.4800329 | 13.06236 | 105355.051 | 0.00 | | ^3A2 | 3 | 0.6104771 | 16.61193 | 133984.229 | 0.48 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.5651831445 2 ^1A1 -7.4496407552 3 ^1A1 -7.4347008807 1 ^3A1 -7.5802948980 2 ^3A1 -7.4706376496 3 ^3A1 -7.4356031906 1 ^1B1 -7.5174652442 2 ^1B1 -7.4265604088 3 ^1B1 -7.3480938642 1 ^3B1 -7.5416671444 2 ^3B1 -7.4357208763 3 ^3B1 -7.3616883423 1 ^1B2 -7.5174652442 2 ^1B2 -7.4265604088 3 ^1B2 -7.3480938642 1 ^3B2 -7.5416671444 2 ^3B2 -7.4357208763 3 ^3B2 -7.3616883423 1 ^1A2 -7.3537691212 2 ^1A2 -7.1787255707 3 ^1A2 -7.0424424509 1 ^3A2 -7.3531469675 2 ^3A2 -7.1899586099 3 ^3A2 -7.0595144782 Total SCF energy: -7.6060530335 Total RSTAR energy: -7.6699915478 Total CC3 energy: -7.6703037143 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1041076 | 2.83291 | 22848.972 | 91.21 | | ^1A1 | 2 | 0.2196788 | 5.97777 | 48213.931 | 90.12 | | ^1A1 | 3 | 0.2348080 | 6.38945 | 51534.390 | 91.17 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0896150 | 2.43855 | 19668.212 | 98.86 | | ^3A1 | 2 | 0.1989794 | 5.41450 | 43670.921 | 98.01 | | ^3A1 | 3 | 0.2338772 | 6.36412 | 51330.115 | 97.51 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1518507 | 4.13207 | 33327.368 | 89.53 | | ^1B1 | 2 | 0.2428668 | 6.60874 | 53303.108 | 90.31 | | ^1B1 | 3 | 0.3213037 | 8.74312 | 70518.010 | 89.43 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1280320 | 3.48393 | 28099.773 | 98.39 | | ^3B1 | 2 | 0.2337797 | 6.36147 | 51308.708 | 97.55 | | ^3B1 | 3 | 0.3078486 | 8.37699 | 67564.967 | 97.63 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1518507 | 4.13207 | 33327.368 | 89.53 | | ^1B2 | 2 | 0.2428668 | 6.60874 | 53303.108 | 90.31 | | ^1B2 | 3 | 0.3213037 | 8.74312 | 70518.010 | 89.43 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1280320 | 3.48393 | 28099.773 | 98.39 | | ^3B2 | 2 | 0.2337797 | 6.36147 | 51308.708 | 97.55 | | ^3B2 | 3 | 0.3078486 | 8.37699 | 67564.967 | 97.63 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3155827 | 8.58744 | 69262.399 | 88.94 | | ^1A2 | 2 | 0.4803461 | 13.07088 | 105423.791 | 2.37 | | ^1A2 | 3 | 0.6163866 | 16.77273 | 135281.214 | 2.35 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3163685 | 8.60883 | 69434.866 | 97.50 | | ^3A2 | 2 | 0.4688367 | 12.75770 | 102897.767 | 0.00 | | ^3A2 | 3 | 0.5989761 | 16.29897 | 131460.064 | 0.41 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.5661961389 2 ^1A1 -7.4506248806 3 ^1A1 -7.4354957552 1 ^3A1 -7.5806887467 2 ^3A1 -7.4713243579 3 ^3A1 -7.4364265003 1 ^1B1 -7.5184530519 2 ^1B1 -7.4274368806 3 ^1B1 -7.3490000144 1 ^3B1 -7.5422717279 2 ^3B1 -7.4365240385 3 ^3B1 -7.3624550697 1 ^1B2 -7.5184530519 2 ^1B2 -7.4274368806 3 ^1B2 -7.3490000144 1 ^3B2 -7.5422717279 2 ^3B2 -7.4365240385 3 ^3B2 -7.3624550697 1 ^1A2 -7.3547210031 2 ^1A2 -7.1899575735 3 ^1A2 -7.0539171453 1 ^3A2 -7.3539351842 2 ^3A2 -7.2014669887 3 ^3A2 -7.0713275851 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 679.976 123.188 Date and time (Linux) : Wed Oct 9 17:24:11 2019 Host name : nazare086.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 11 minutes 21 seconds Total wall time used in DALTON: 2 minutes 3 seconds Date and time (Linux) : Wed Oct 9 17:24:11 2019 Host name : nazare086.cluster