************************************************************************ *************** 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) : Thu Jan 16 08:26:29 2020 Host name : nazare094.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/HCl/TZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 5 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=1.0 Atoms=1 H 0.0000000 0.0000000000 0.000 Charge=17.0 Atoms=1 Cl 0.00000000 0.0000000000 1.100 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 1.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 1 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" Atomic type no. 2 -------------------- Nuclear charge: 17.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 17 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-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 ---------------------------- 17 : 0.00000000 0.00000000 0.03081462 Isotope 1 1 : 0.00000000 0.00000000 -1.06918538 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- H 1.007825 Cl 34.968853 Total mass: 35.976678 amu Natural abundance: 75.759 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVTZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- H 1 1.0000 17 15 [5s2p1d|3s2p1d] Cl 1 17.0000 64 39 [15s9p2d1f|5s4p2d1f] ---------------------------------------------------------------------- total: 2 18.0000 81 54 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 H : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.0691853845 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0308146155 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 H z 3 2 Cl z 6 Symmetry B1 ( 2) 3 H x 1 4 Cl x 4 Symmetry B2 ( 3) 5 H y 2 6 Cl y 5 Interatomic separations (in Angstrom): -------------------------------------- H Cl ------ ------ H : 0.000000 Cl : 0.582095 0.000000 Max interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 0.5821 Angstrom ( 1.1000 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: Cl H 0.582095 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 0.331920 0.000000 1.000000 0.000000 IC 0.331920 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 1522593.97 MHz ( 50.788268 cm-1) @ Nuclear repulsion energy : 15.454545454545 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 26 12 12 4 Symmetry A1 ( 1) 1 H s 1 2 H s 2 3 H s 3 4 H pz 6 5 H pz 9 6 H dxx 10 7 H dyy 13 8 H dzz 15 9 Cl s 16 10 Cl s 17 11 Cl s 18 12 Cl s 19 13 Cl s 20 14 Cl pz 23 15 Cl pz 26 16 Cl pz 29 17 Cl pz 32 18 Cl dxx 33 19 Cl dyy 36 20 Cl dzz 38 21 Cl dxx 39 22 Cl dyy 42 23 Cl dzz 44 24 Cl fxxz 47 25 Cl fyyz 52 26 Cl fzzz 54 Symmetry B1 ( 2) 27 H px 4 28 H px 7 29 H dxz 12 30 Cl px 21 31 Cl px 24 32 Cl px 27 33 Cl px 30 34 Cl dxz 35 35 Cl dxz 41 36 Cl fxxx 45 37 Cl fxyy 48 38 Cl fxzz 50 Symmetry B2 ( 3) 39 H py 5 40 H py 8 41 H dyz 14 42 Cl py 22 43 Cl py 25 44 Cl py 28 45 Cl py 31 46 Cl dyz 37 47 Cl dyz 43 48 Cl fxxy 46 49 Cl fyyy 51 50 Cl fyzz 53 Symmetry A2 ( 4) 51 H dxy 11 52 Cl dxy 34 53 Cl dxy 40 54 Cl fxyz 49 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 -0.54533692 -1.38610810 -4.62355896 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 254779 ( 23.1% ) HERMIT - Megabytes written: 2.920 Time used in TWOINT is 0.26 seconds Total CPU time used in HERMIT: 0.30 seconds Total wall time used in HERMIT: 0.11 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 9 3 3 1 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -104.885852 -10.739235 -8.078860 -2.668779 -0.611929 -0.237299 -0.222224 -0.025673 -0.006296 Huckel EWMO eigenvalues for symmetry : 2 -8.072200 -0.506400 -0.055556 Huckel EWMO eigenvalues for symmetry : 3 -8.072200 -0.506400 -0.055556 Huckel EWMO eigenvalues for symmetry : 4 -0.055556 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Thu Jan 16 08:26:29 2020 Host name : nazare094.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 18 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 54 | 26 12 12 4 @ Number of basis functions 54 | 26 12 12 4 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 5 2 2 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -458.184175751 2.98D+00 -4.58D+02 5 2 2 0 Virial theorem: -V/T = 1.996257 @ MULPOP H 0.45; Cl -0.45; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -458.596834346 6.81D-01 -4.13D-01 5 2 2 0 Virial theorem: -V/T = 1.986540 @ MULPOP H -0.00; Cl 0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -458.619462570 1.52D-01 -2.26D-02 5 2 2 0 Virial theorem: -V/T = 1.989046 @ MULPOP H -0.02; Cl 0.02; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -458.621676896 3.20D-02 -2.21D-03 5 2 2 0 Virial theorem: -V/T = 1.988732 @ MULPOP H -0.01; Cl 0.01; ----------------------------------------------------------------------------- @ 5 -458.621813171 5.65D-03 -1.36D-04 5 2 2 0 Virial theorem: -V/T = 1.988733 @ MULPOP H 0.00; Cl -0.00; ----------------------------------------------------------------------------- @ 6 -458.621818353 1.20D-03 -5.18D-06 5 2 2 0 Virial theorem: -V/T = 1.988732 @ MULPOP H 0.00; Cl -0.00; ----------------------------------------------------------------------------- @ 7 -458.621818567 2.13D-04 -2.14D-07 5 2 2 0 Virial theorem: -V/T = 1.988733 @ MULPOP H 0.00; Cl -0.00; ----------------------------------------------------------------------------- @ 8 -458.621818572 4.34D-05 -5.24D-09 5 2 2 0 Virial theorem: -V/T = 1.988732 @ MULPOP H 0.00; Cl -0.00; ----------------------------------------------------------------------------- @ 9 -458.621818573 2.82D-06 -1.78D-10 5 2 2 0 Virial theorem: -V/T = 1.988732 @ MULPOP H 0.00; Cl -0.00; ----------------------------------------------------------------------------- @ 10 -458.621818573 3.53D-07 -6.82D-13 5 2 2 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -458.621818572550 3.53D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 18 Orbital occupations : 5 2 2 0 Sym Hartree-Fock orbital energies 1 A1 -104.81241326 -10.62681612 -8.12561444 -1.32793308 -0.71349199 0.14598910 0.32477320 0.45593110 0.64435793 0.69186159 1.10584350 1.49791093 1.56667517 1.98306992 2.19944981 2.36110403 2.83854377 3.55117851 3.86063215 4.30976032 4.39229511 4.50489129 5.94696813 8.81711581 12.37978787 2 B1 -8.06159653 -0.50049376 0.41782424 0.60617428 1.27438892 1.71221352 2.09286999 2.39215630 2.92661689 4.12768282 4.35939022 6.10624818 3 B2 -8.06159653 -0.50049376 0.41782424 0.60617428 1.27438892 1.71221352 2.09286999 2.39215630 2.92661689 4.12768282 4.35939022 6.10624818 4 A2 0.64435793 2.19944981 2.36110403 4.30976032 E(LUMO) : 0.14598910 au (symmetry 1) - E(HOMO) : -0.50049376 au (symmetry 3) ------------------------------------------ gap : 0.64648285 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.119 0.030 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -458.621818572550 @ Nuclear repulsion: 15.454545454545 @ Electronic energy: -474.076364027096 @ Final gradient norm: 0.000000353007 Date and time (Linux) : Thu Jan 16 08:26:29 2020 Host name : nazare094.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 16Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :s 0.0002 -0.0966 -0.1871 1.3299 0.9430 0.1273 0.4352 2 H :s -0.0003 0.0230 0.0554 -0.5942 -0.2721 -0.9661 2.1041 3 H :s -0.0000 0.0384 0.0769 -0.5370 -0.4310 -4.5174 1.5884 4 H :pz -0.0000 -0.0158 -0.0280 0.0873 0.0689 0.0707 0.0332 5 H :pz -0.0001 -0.0109 -0.0166 0.0168 0.0169 -0.3255 -0.0006 6 H :dxx 0.0000 0.0014 0.0027 -0.0154 -0.0174 -0.0338 -0.0469 7 H :dyy 0.0000 0.0014 0.0027 -0.0154 -0.0174 -0.0338 -0.0469 8 H :dzz -0.0000 -0.0041 -0.0065 0.0135 0.0101 -0.0169 -0.0560 9 Cl :s 1.0000 0.0020 0.0014 -0.0007 -0.0005 0.0040 -0.0202 10 Cl :s -0.0000 -0.9871 0.0406 -0.0200 -0.0092 0.0688 -0.1381 11 Cl :s -0.0008 0.0160 0.0051 0.9119 -0.3902 0.4516 -0.3748 12 Cl :s -0.0000 0.0236 0.0534 -0.1560 -0.1562 -0.6226 -0.0948 13 Cl :s 0.0001 -0.0093 -0.0241 -0.0645 -0.0359 6.5715 -2.7072 14 Cl :pz -0.0002 0.0206 0.9859 0.1240 0.1422 0.0716 -0.1361 15 Cl :pz -0.0001 -0.0280 -0.0272 -0.1434 -0.5266 0.1684 -0.7728 16 Cl :pz 0.0001 -0.0028 -0.0153 -0.0203 -0.0874 -0.1327 0.3214 17 Cl :pz 0.0000 0.0102 0.0093 0.0165 -0.0073 -1.3363 2.4444 18 Cl :dxx 0.0002 0.0006 0.0023 -0.0161 -0.0252 -0.0801 -0.0530 19 Cl :dyy 0.0002 0.0006 0.0023 -0.0161 -0.0252 -0.0801 -0.0530 20 Cl :dzz 0.0002 0.0019 0.0054 0.0191 0.0254 -0.0807 0.0453 21 Cl :dxx 0.0001 0.0022 0.0075 -0.0243 -0.0474 -0.5333 -0.0370 22 Cl :dyy 0.0001 0.0022 0.0075 -0.0243 -0.0474 -0.5333 -0.0370 23 Cl :dzz 0.0001 0.0020 0.0066 0.0137 0.0073 -0.3854 -0.0765 24 Cl :fxxz -0.0000 0.0012 0.0008 -0.0089 -0.0130 -0.0498 0.0579 25 Cl :fyyz -0.0000 0.0012 0.0008 -0.0089 -0.0130 -0.0498 0.0579 26 Cl :fzzz -0.0000 0.0017 0.0014 -0.0177 -0.0241 -0.0534 0.0678 Orbital 8 9 10 11 12 13 14 1 H :s -0.1245 0.0000 -0.4042 -1.3804 -2.5647 -0.9403 -1.5647 2 H :s -2.6250 -0.0000 -2.2290 6.2294 2.0711 2.2578 2.2084 3 H :s -3.0171 -0.0000 -5.3204 1.2751 3.0062 -2.0016 -2.8272 4 H :pz -0.0871 0.0000 0.2011 -0.2883 0.1472 0.0695 0.4259 5 H :pz -0.4840 -0.0000 -0.8170 -2.1932 1.9418 1.2569 -0.3860 6 H :dxx 0.0445 0.0141 -0.1033 -0.0181 -0.2171 -0.1028 -0.2441 7 H :dyy 0.0445 -0.0141 -0.1033 -0.0181 -0.2171 -0.1028 -0.2441 8 H :dzz -0.0118 -0.0000 -0.0185 -0.3079 -0.1616 -0.0846 -0.1209 9 Cl :s 0.0196 0.0000 0.0196 -0.0286 -0.0989 0.0128 0.0530 10 Cl :s 0.2371 0.0000 0.1845 -0.1896 -0.8967 0.3776 0.4943 11 Cl :s 0.3446 0.0000 0.0469 -0.4681 -2.4980 1.7024 1.5601 12 Cl :s -1.0276 -0.0000 -1.8923 1.0877 1.4134 -3.2125 -2.6806 13 Cl :s 9.6024 -0.0000 14.0635 -3.8014 -7.2608 10.1145 10.2095 14 Cl :pz -1.2201 -0.0000 0.4883 1.2608 -1.8032 -2.0505 3.6500 15 Cl :pz -4.5227 -0.0000 1.9713 4.7610 -6.1133 -6.4320 11.8358 16 Cl :pz 1.5137 0.0000 -0.7564 -1.7993 2.6707 3.3162 -5.3417 17 Cl :pz 0.9456 0.0000 -3.3640 0.0170 3.0729 1.9102 -6.0657 18 Cl :dxx -0.1707 -0.0903 -0.2449 0.0788 0.4104 -0.4643 -0.0659 19 Cl :dyy -0.1707 0.0903 -0.2449 0.0788 0.4104 -0.4643 -0.0659 20 Cl :dzz -0.2801 -0.0000 -0.1705 -0.1411 0.0220 -0.5613 -0.7265 21 Cl :dxx -0.9148 -0.4475 -1.5973 0.4476 1.1558 -2.3484 -2.0123 22 Cl :dyy -0.9148 0.4475 -1.5973 0.4476 1.1558 -2.3484 -2.0123 23 Cl :dzz -1.0866 -0.0000 -0.8518 -1.1313 2.5186 -1.7320 -1.4644 24 Cl :fxxz 0.1407 0.0158 -0.1870 -0.1006 0.1566 0.3563 -0.7486 25 Cl :fyyz 0.1407 -0.0158 -0.1870 -0.1006 0.1566 0.3563 -0.7486 26 Cl :fzzz 0.1597 0.0000 -0.2095 0.0457 0.2031 0.4017 -0.7330 Orbital 15 6 H :dxx -0.0645 7 H :dyy 0.0645 18 Cl :dxx -0.5879 19 Cl :dyy 0.5879 21 Cl :dxx 0.4463 22 Cl :dyy -0.4463 24 Cl :fxxz -0.0113 25 Cl :fyyz 0.0113 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :px -0.0037 -0.0287 -0.0656 -0.0595 -0.2681 0.0601 0.0540 2 H :px -0.0031 -0.0413 -0.3047 -0.4111 -5.0099 -0.5594 0.5815 3 H :dxz -0.0025 -0.0103 -0.0563 -0.0835 -0.3690 0.0767 0.2980 4 Cl :px -1.0057 0.0216 -1.1192 0.3613 2.0122 4.0923 -0.8071 5 Cl :px -0.0211 -0.9301 -4.4550 1.3459 7.1237 13.0124 -2.6265 6 Cl :px 0.0110 -0.0132 1.6610 -0.3840 -1.8421 -6.2891 0.9133 7 Cl :px 0.0103 -0.0164 3.1989 -0.6090 -2.0396 -5.6319 1.0251 8 Cl :dxz -0.0001 0.0100 -0.0202 0.1240 -0.3524 0.2027 1.3345 9 Cl :dxz -0.0021 0.0027 -0.0722 0.6686 -2.6456 -0.4528 -0.6548 10 Cl :fxxx 0.0020 0.0000 0.1863 -0.0370 -0.0833 -0.6957 0.1427 11 Cl :fxyy 0.0020 0.0000 0.1863 -0.0370 -0.0833 -0.6957 0.1427 12 Cl :fxzz 0.0024 -0.0010 0.2145 -0.0278 0.1557 -0.7701 0.0343 Orbital 8 9 10 11 12 1 H :px -0.0000 -0.4892 0.0391 -0.5927 3.4931 2 H :px -0.0000 -4.1246 -1.4914 0.9552 3.0654 3 H :dxz -0.0000 -0.4121 -1.5694 0.6229 2.1002 4 Cl :px 0.0000 2.3271 -0.8086 -3.1350 -1.3653 5 Cl :px 0.0000 7.8040 -3.7340 -12.5404 -5.4243 6 Cl :px -0.0000 -2.4362 2.2169 3.6942 -1.2238 7 Cl :px -0.0000 -2.5480 1.7323 4.9189 1.7521 8 Cl :dxz -0.0000 -0.2329 -0.4124 -0.1966 2.6887 9 Cl :dxz -0.0000 -2.2591 -0.3359 0.3078 1.2081 10 Cl :fxxx -0.2041 -0.3725 0.5021 0.9494 0.3096 11 Cl :fxyy 0.6124 -0.3725 0.5021 0.9494 0.3096 12 Cl :fxzz -0.0000 0.8811 0.2027 1.1891 -0.7397 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :py -0.0037 -0.0287 -0.0656 -0.0595 -0.2681 0.0601 0.0540 2 H :py -0.0031 -0.0413 -0.3047 -0.4111 -5.0099 -0.5594 0.5815 3 H :dyz -0.0025 -0.0103 -0.0563 -0.0835 -0.3690 0.0767 0.2980 4 Cl :py -1.0057 0.0216 -1.1192 0.3613 2.0122 4.0923 -0.8071 5 Cl :py -0.0211 -0.9301 -4.4550 1.3459 7.1237 13.0124 -2.6265 6 Cl :py 0.0110 -0.0132 1.6610 -0.3840 -1.8421 -6.2891 0.9133 7 Cl :py 0.0103 -0.0164 3.1989 -0.6090 -2.0396 -5.6319 1.0251 8 Cl :dyz -0.0001 0.0100 -0.0202 0.1240 -0.3524 0.2027 1.3345 9 Cl :dyz -0.0021 0.0027 -0.0722 0.6686 -2.6456 -0.4528 -0.6548 10 Cl :fxxy 0.0020 0.0000 0.1863 -0.0370 -0.0833 -0.6957 0.1427 11 Cl :fyyy 0.0020 0.0000 0.1863 -0.0370 -0.0833 -0.6957 0.1427 12 Cl :fyzz 0.0024 -0.0010 0.2145 -0.0278 0.1557 -0.7701 0.0343 Orbital 8 9 10 11 12 1 H :py 0.0000 -0.4892 0.0391 -0.5927 3.4931 2 H :py -0.0000 -4.1246 -1.4914 0.9552 3.0654 3 H :dyz 0.0000 -0.4121 -1.5694 0.6229 2.1002 4 Cl :py 0.0000 2.3271 -0.8086 -3.1350 -1.3653 5 Cl :py 0.0000 7.8040 -3.7340 -12.5404 -5.4243 6 Cl :py -0.0000 -2.4362 2.2169 3.6942 -1.2238 7 Cl :py -0.0000 -2.5480 1.7323 4.9189 1.7521 8 Cl :dyz 0.0000 -0.2329 -0.4124 -0.1966 2.6887 9 Cl :dyz -0.0000 -2.2591 -0.3359 0.3078 1.2081 10 Cl :fxxy 0.6124 -0.3725 0.5021 0.9494 0.3096 11 Cl :fyyy -0.2041 -0.3725 0.5021 0.9494 0.3096 12 Cl :fyzz -0.0000 0.8811 0.2027 1.1891 -0.7397 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 1 H :dxy -0.0282 -0.1290 0.0863 1.7717 2 Cl :dxy 0.1806 -1.1758 0.0326 -0.8369 3 Cl :dxy 0.8949 0.8925 -0.0493 -0.2408 4 Cl :fxyz -0.0316 -0.0226 1.0507 1.0515 Total CPU time used in SIRIUS : 0.16 seconds Total wall time used in SIRIUS : 0.04 seconds Date and time (Linux) : Thu Jan 16 08:26:29 2020 Host name : nazare094.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 * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -104.8124 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.6268 Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.1256 Freezing HF-orbital 27 of symmetry 2 and with orbital energy -8.0616 Freezing HF-orbital 39 of symmetry 3 and with orbital energy -8.0616 In total frozen-core per symmetry-class: 3 1 1 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 62 Number of t2 amplitudes : 4429 Total number of amplitudes in ccsd : 4491 Iter. 1: Coupled cluster MP2 energy : -458.8289242426081955 Iter. 1: Coupled cluster CC2 energy : -458.8289116218463164 Iter. 2: Coupled cluster CC2 energy : -458.8293439301144190 Iter. 3: Coupled cluster CC2 energy : -458.8293924247566338 Iter. 4: Coupled cluster CC2 energy : -458.8293881212311476 Iter. 5: Coupled cluster CC2 energy : -458.8293881518711146 Iter. 6: Coupled cluster CC2 energy : -458.8293882549395448 Iter. 7: Coupled cluster CC2 energy : -458.8293882465105185 CC2 energy converged to within 0.10D-07 is -458.829388246511 Final 2-norm of the CC vector function: 9.67244647D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -458.6218185726 Total MP2 energy: -458.8289242426 Total CC2 energy: -458.8293882465 +--------------------------------------------+ ! 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: 4491 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 53 Start vector guessed from diagonal ... selected element no. 43 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5824705573 15.8498301255 2 0.6204435809 16.8831286610 3 0.6650148459 18.0959744784 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -458.246917689215763 @@ 1 2 -458.208944665591503 @@ 1 3 -458.164373400564443 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0153 % Double Excitation Contribution : 3.9847 % ||T1||/||T2|| : 4.9088 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 | 22 | | 0.966565 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | 0.063650 | | 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | 0.061683 | | 2 1 2 1 | 2 1 1 2 | 44 22 | 968 | -0.050409 | | 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | 0.061683 | | 3 1 3 1 | 2 1 1 2 | 54 22 | 1453 | -0.050409 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.195975 Printed all double excitations greater than 0.039923 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0236 % Double Excitation Contribution : 1.9764 % ||T1||/||T2|| : 7.0425 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 43 | | 0.694450 | | 3 3 | 1 1 | 53 | | -0.694450 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | 0.042199 | | 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | -0.042199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198014 Printed all double excitations greater than 0.028117 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2570 % Double Excitation Contribution : 2.7430 % ||T1||/||T2|| : 5.9545 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 | 23 | | -0.636789 | | 2 2 | 1 1 | 43 | | 0.500233 | | 3 3 | 1 1 | 53 | | 0.500233 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 53 43 | 1421 | 0.047908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9530 Printed all single excitations greater than 0.197238 Printed all double excitations greater than 0.033124 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8920 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 53 Start vector guessed from diagonal ... selected element no. 43 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5594233327 15.2226832433 2 0.5772195984 15.7069442658 3 0.6005879317 16.3428289605 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -458.269964913768774 @@ 1 2 -458.252168648104259 @@ 1 3 -458.228800314841067 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2759 % Double Excitation Contribution (+/-): 0.2096 % / 0.5145 % ||T1||/||T2|| : 11.7092 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 | 22 | | 0.724084 | | 2 2 | 1 1 | 43 | | -0.456811 | | 3 3 | 1 1 | 53 | | -0.456811 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | 0.020955 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (+) 925 | 0.017019 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.021127 | | 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | -0.018722 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (+) 1400 | 0.017019 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.021127 | | 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | -0.018722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.199275 Printed all double excitations greater than 0.017019 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2105 % Double Excitation Contribution (+/-): 0.2157 % / 0.5738 % ||T1||/||T2|| : 11.2099 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 | 22 | | 0.563035 | | 1 1 | 2 2 | 23 | | 0.279209 | | 2 2 | 1 1 | 43 | | 0.448820 | | 2 2 | 2 1 | 44 | | 0.265999 | | 3 3 | 1 1 | 53 | | 0.448820 | | 3 3 | 2 1 | 54 | | 0.265999 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.019064 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.019064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.199209 Printed all double excitations greater than 0.017771 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3905 % Double Excitation Contribution (+/-): 0.1490 % / 0.4605 % ||T1||/||T2|| : 12.7700 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 43 | | -0.688077 | | 3 3 | 1 1 | 53 | | 0.688077 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 53 43 | (-) 1421 | -0.030616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.199390 Printed all double excitations greater than 0.015614 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4095 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 23 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3955347445 10.7630479017 2 0.5156399620 14.0312771198 3 0.6268623761 17.0577929641 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -458.433853501982924 @@ 2 2 -458.313748284516691 @@ 2 3 -458.202525870364241 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3269 % Double Excitation Contribution : 2.6731 % ||T1||/||T2|| : 6.0340 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.974010 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | 0.076944 | | 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | 0.057613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.197309 Printed all double excitations greater than 0.032699 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0313 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7160 % Double Excitation Contribution : 2.2840 % ||T1||/||T2|| : 6.5409 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.933920 | | 1 2 | 3 1 | 23 | | -0.225348 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 9 2 2 | 20 30 | 1325 | 0.049341 | | 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | 0.037283 | | 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | 0.046946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.197703 Printed all double excitations greater than 0.030226 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4388 % Double Excitation Contribution : 2.5612 % ||T1||/||T2|| : 6.1680 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.266133 | | 1 2 | 3 1 | 23 | | 0.923136 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | 0.053573 | | 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | 0.035533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.197422 Printed all double excitations greater than 0.032008 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8145 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 23 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3831910781 10.4271596531 2 0.4754961703 12.9389089812 3 0.6054641074 16.4755164516 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -458.446197168369054 @@ 2 2 -458.353892076179818 @@ 2 3 -458.223924139119163 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2205 % Double Excitation Contribution (+/-): 0.2122 % / 0.5672 % ||T1||/||T2|| : 11.2825 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.968601 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | -0.029615 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (+) 1293 | 0.021221 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | -0.028037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.199219 Printed all double excitations greater than 0.017657 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4443 % Double Excitation Contribution (+/-): 0.1320 % / 0.4237 % ||T1||/||T2|| : 13.3777 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.879992 | | 1 2 | 3 1 | 23 | | -0.348898 | | 1 2 | 5 1 | 25 | | 0.216184 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 1 2 | 5 31 | (-) 1355 | -0.015883 | | 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | -0.021127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.199444 Printed all double excitations greater than 0.014909 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2782 % Double Excitation Contribution (+/-): 0.1825 % / 0.5394 % ||T1||/||T2|| : 11.7275 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.410902 | | 1 2 | 3 1 | 23 | | 0.872342 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | -0.018424 | | 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | -0.018022 | | 1 1 2 1 | 17 10 1 2 | 37 31 | (-) 1387 | -0.017380 | | 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | -0.017351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.199277 Printed all double excitations greater than 0.016992 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4095 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3955347445 10.7630479017 2 0.5156399620 14.0312771198 3 0.6268623761 17.0577929641 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -458.433853501982981 @@ 3 2 -458.313748284516691 @@ 3 3 -458.202525870364241 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3269 % Double Excitation Contribution : 2.6731 % ||T1||/||T2|| : 6.0340 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.974010 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | 0.057613 | | 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | 0.076944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.197309 Printed all double excitations greater than 0.032699 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0313 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7160 % Double Excitation Contribution : 2.2840 % ||T1||/||T2|| : 6.5409 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.933920 | | 1 3 | 3 1 | 27 | | -0.225348 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | 0.037283 | | 1 1 3 1 | 19 14 1 2 | 43 35 | 1573 | 0.049341 | | 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | 0.046946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.197703 Printed all double excitations greater than 0.030226 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4388 % Double Excitation Contribution : 2.5612 % ||T1||/||T2|| : 6.1680 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.266133 | | 1 3 | 3 1 | 27 | | 0.923136 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | 0.035533 | | 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | 0.053573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.197422 Printed all double excitations greater than 0.032008 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8145 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3831910781 10.4271596531 2 0.4754961703 12.9389089812 3 0.6054641074 16.4755164516 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -458.446197168369054 @@ 3 2 -458.353892076179818 @@ 3 3 -458.223924139119163 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2205 % Double Excitation Contribution (+/-): 0.2122 % / 0.5672 % ||T1||/||T2|| : 11.2825 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.968601 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | -0.028037 | | 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | -0.029615 | | 2 1 3 2 | 1 10 1 1 | 19 30 | (+) 3621 | -0.021221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.199219 Printed all double excitations greater than 0.017657 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4443 % Double Excitation Contribution (+/-): 0.1320 % / 0.4237 % ||T1||/||T2|| : 13.3777 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.879992 | | 1 3 | 3 1 | 27 | | -0.348898 | | 1 3 | 5 1 | 29 | | 0.216184 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | (-) 1593 | -0.015883 | | 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | -0.021127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.199444 Printed all double excitations greater than 0.014909 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2782 % Double Excitation Contribution (+/-): 0.1825 % / 0.5394 % ||T1||/||T2|| : 11.7275 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.410902 | | 1 3 | 3 1 | 27 | | 0.872342 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 16 2 2 | 15 37 | (-) 1635 | -0.017380 | | 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | -0.018022 | | 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | -0.017351 | | 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | -0.018424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.199277 Printed all double excitations greater than 0.016992 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3789 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 20 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6204433921 16.8831235230 2 0.6229241713 16.9506289602 3 0.6932078796 18.8631459482 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -458.208944854407491 @@ 4 2 -458.206464075161762 @@ 4 3 -458.136180366945496 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6038 % Double Excitation Contribution : 2.3962 % ||T1||/||T2|| : 6.3823 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.692960 | | 3 2 | 1 1 | 9 | | 0.692964 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.044812 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.039405 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.039405 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.044813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.197589 Printed all double excitations greater than 0.030959 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9506 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7334 % Double Excitation Contribution : 2.2666 % ||T1||/||T2|| : 6.5665 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | -0.689249 | | 3 2 | 1 1 | 9 | | 0.689250 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.036577 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.036577 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.036576 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.036576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.197720 Printed all double excitations greater than 0.030111 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9528 % Double Excitation Contribution : 2.0472 % ||T1||/||T2|| : 6.9172 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 20 | | 0.690877 | | 3 2 | 2 1 | 10 | | -0.690858 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.009036 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 46 | -0.009036 | | 3 2 1 1 | 2 2 2 1 | 12 2 | 57 | -0.010095 | | 3 2 1 1 | 2 2 1 2 | 2 12 | 497 | 0.010095 | | 4 2 2 1 | 2 2 1 1 | 22 2 | 67 | 0.008572 | | 4 2 2 1 | 3 2 1 1 | 23 2 | 68 | -0.008468 | | 4 2 2 1 | 4 2 1 1 | 24 2 | 69 | 0.025227 | | 4 2 2 1 | 2 2 1 2 | 22 12 | 517 | -0.009636 | | 4 2 2 1 | 3 2 1 2 | 23 12 | 518 | 0.013772 | | 4 2 2 1 | 4 2 1 2 | 24 12 | 519 | -0.021510 | | 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | 0.010408 | | 1 2 3 1 | 6 2 1 1 | 30 2 | 75 | 0.006948 | | 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | -0.025228 | | 1 2 3 1 | 19 2 1 1 | 43 2 | 88 | 0.006948 | | 1 2 3 1 | 1 2 1 2 | 25 12 | 520 | -0.005997 | | 1 2 3 1 | 7 2 1 2 | 31 12 | 526 | -0.015301 | | 1 2 3 1 | 18 2 1 2 | 42 12 | 537 | 0.021509 | | 1 2 3 1 | 20 2 1 2 | 44 12 | 539 | 0.015302 | | 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | 0.025227 | | 3 1 1 2 | 2 1 2 1 | 12 21 | 912 | -0.021513 | | 3 1 1 2 | 2 2 1 1 | 2 22 | 947 | -0.006948 | | 3 1 1 2 | 2 3 2 1 | 12 23 | 1002 | -0.015301 | | 3 1 1 2 | 2 6 1 1 | 2 26 | 1127 | -0.008572 | | 3 1 1 2 | 2 6 2 1 | 12 26 | 1137 | 0.009637 | | 3 1 1 2 | 2 7 1 1 | 2 27 | 1172 | 0.008469 | | 3 1 1 2 | 2 7 2 1 | 12 27 | 1182 | -0.013773 | | 3 1 1 2 | 2 8 1 1 | 2 28 | 1217 | 0.025228 | | 3 1 1 2 | 2 8 2 1 | 12 28 | 1227 | -0.021512 | | 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | -0.010408 | | 3 1 1 2 | 2 9 2 1 | 12 29 | 1272 | 0.005997 | | 3 1 1 2 | 2 14 1 1 | 2 34 | 1487 | 0.006948 | | 3 1 1 2 | 2 15 2 1 | 12 35 | 1542 | -0.015301 | | 4 1 2 2 | 1 1 1 1 | 21 21 | 921 | -0.008247 | | 4 1 2 2 | 3 1 1 1 | 23 21 | 923 | 0.009743 | | 4 1 2 2 | 4 3 1 1 | 24 23 | 1014 | 0.005738 | | 4 1 2 2 | 4 5 1 1 | 24 25 | 1104 | -0.008248 | | 4 1 2 2 | 4 7 1 1 | 24 27 | 1194 | 0.009743 | | 4 1 2 2 | 1 8 1 1 | 21 28 | 1236 | -0.008247 | | 4 1 2 2 | 3 8 1 1 | 23 28 | 1238 | 0.009743 | | 4 1 2 2 | 4 11 1 1 | 24 31 | 1374 | 0.011638 | | 4 1 2 2 | 4 12 1 1 | 24 32 | 1419 | 0.006676 | | 4 1 2 2 | 4 15 1 1 | 24 35 | 1554 | 0.007469 | | 4 1 2 2 | 4 16 1 1 | 24 36 | 1599 | 0.006117 | | 1 1 3 2 | 3 1 1 1 | 27 21 | 927 | 0.011637 | | 1 1 3 2 | 4 1 1 1 | 28 21 | 928 | 0.006676 | | 1 1 3 2 | 7 1 1 1 | 31 21 | 931 | -0.005738 | | 1 1 3 2 | 8 1 1 1 | 32 21 | 932 | 0.006117 | | 1 1 3 2 | 20 1 1 1 | 44 21 | 944 | 0.007470 | | 1 1 3 2 | 18 3 1 1 | 42 23 | 1032 | -0.007469 | | 1 1 3 2 | 18 5 1 1 | 42 25 | 1122 | 0.008248 | | 1 1 3 2 | 18 7 1 1 | 42 27 | 1212 | -0.009744 | | 1 1 3 2 | 3 8 1 1 | 27 28 | 1242 | 0.011637 | | 1 1 3 2 | 4 8 1 1 | 28 28 | 1243 | 0.006676 | | 1 1 3 2 | 7 8 1 1 | 31 28 | 1246 | -0.007469 | | 1 1 3 2 | 8 8 1 1 | 32 28 | 1247 | 0.006117 | | 1 1 3 2 | 20 8 1 1 | 44 28 | 1259 | 0.005738 | | 1 1 3 2 | 18 11 1 1 | 42 31 | 1392 | -0.011638 | | 1 1 3 2 | 18 12 1 1 | 42 32 | 1437 | -0.006676 | | 1 1 3 2 | 18 15 1 1 | 42 35 | 1572 | -0.005738 | | 1 1 3 2 | 18 16 1 1 | 42 36 | 1617 | -0.006117 | | 4 1 1 1 | 2 16 2 1 | 6 16 | 2451 | 0.008779 | | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.009467 | | 4 1 1 1 | 4 20 2 1 | 8 20 | 2565 | 0.010796 | | 4 1 1 1 | 2 21 1 1 | 2 21 | 2587 | 0.013904 | | 4 1 1 1 | 3 21 1 1 | 3 21 | 2588 | 0.008468 | | 4 1 1 1 | 2 1 1 2 | 2 22 | 2615 | -0.008779 | | 4 1 1 1 | 2 3 1 2 | 2 24 | 2671 | 0.008931 | | 4 1 1 1 | 2 4 1 2 | 2 25 | 2699 | 0.018032 | | 4 1 1 1 | 3 8 1 2 | 3 29 | 2812 | 0.009014 | | 4 1 1 1 | 2 8 2 2 | 6 29 | 2815 | 0.006823 | | 3 1 2 1 | 8 2 1 1 | 16 2 | 2069 | 0.013903 | | 3 1 2 1 | 4 11 1 1 | 12 11 | 2317 | -0.013243 | | 3 1 2 1 | 7 19 1 1 | 15 19 | 2544 | 0.005814 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.009467 | | 3 1 2 1 | 5 1 1 2 | 13 22 | 2626 | -0.014245 | | 3 1 2 1 | 7 1 1 2 | 15 22 | 2628 | 0.011380 | | 3 1 2 1 | 10 1 1 2 | 18 22 | 2631 | -0.012706 | | 3 1 2 1 | 3 7 1 2 | 11 28 | 2792 | 0.006858 | | 3 1 2 1 | 4 7 1 2 | 12 28 | 2793 | 0.006053 | | 3 1 2 1 | 9 7 1 2 | 17 28 | 2798 | -0.006829 | | 3 1 2 1 | 5 8 1 2 | 13 29 | 2822 | 0.009962 | | 3 1 2 1 | 8 8 1 2 | 16 29 | 2825 | 0.007450 | | 3 1 2 1 | 2 10 1 2 | 10 31 | 2875 | -0.012706 | | 3 1 2 1 | 8 12 1 2 | 16 33 | 2937 | -0.006445 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.009467 | | 2 1 3 1 | 8 2 1 1 | 26 2 | 2079 | -0.013905 | | 2 1 3 1 | 4 11 1 1 | 22 11 | 2327 | 0.013239 | | 2 1 3 1 | 6 15 1 1 | 24 15 | 2441 | -0.008779 | | 2 1 3 1 | 3 21 1 1 | 21 21 | 2606 | -0.008312 | | 2 1 3 1 | 5 21 1 1 | 23 21 | 2608 | -0.013241 | | 2 1 3 1 | 7 21 1 1 | 25 21 | 2610 | 0.006899 | | 2 1 3 1 | 1 1 1 2 | 19 22 | 2632 | -0.006511 | | 2 1 3 1 | 5 1 1 2 | 23 22 | 2636 | -0.005833 | | 2 1 3 1 | 10 1 1 2 | 28 22 | 2641 | 0.012706 | | 2 1 3 1 | 9 2 1 2 | 27 23 | 2668 | 0.007064 | | 2 1 3 1 | 10 2 1 2 | 28 23 | 2669 | -0.008857 | | 2 1 3 1 | 2 3 1 2 | 20 24 | 2689 | 0.011730 | | 2 1 3 1 | 2 10 1 2 | 20 31 | 2885 | 0.012706 | | 2 1 3 1 | 6 11 1 2 | 24 32 | 2917 | 0.007867 | | 2 1 3 1 | 8 12 1 2 | 26 33 | 2947 | -0.010052 | | 2 1 3 1 | 1 20 1 2 | 19 41 | 3164 | -0.005815 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.009467 | | 2 1 3 1 | 4 21 1 2 | 22 42 | 3195 | -0.010796 | | 4 2 1 2 | 2 1 2 1 | 6 43 | 3207 | 0.013905 | | 4 2 1 2 | 3 1 2 1 | 7 43 | 3208 | -0.008468 | | 4 2 1 2 | 1 2 1 1 | 1 44 | 3230 | -0.006900 | | 4 2 1 2 | 2 2 2 1 | 6 44 | 3235 | -0.008779 | | 4 2 1 2 | 1 3 1 1 | 1 45 | 3258 | -0.011381 | | 4 2 1 2 | 4 3 1 1 | 4 45 | 3261 | 0.012706 | | 4 2 1 2 | 1 3 2 1 | 5 45 | 3262 | 0.006511 | | 4 2 1 2 | 3 4 1 1 | 3 46 | 3288 | -0.007063 | | 4 2 1 2 | 4 4 1 1 | 4 46 | 3289 | 0.008858 | | 4 2 1 2 | 2 4 2 1 | 6 46 | 3291 | -0.008932 | | 4 2 1 2 | 2 5 2 1 | 6 47 | 3319 | -0.011731 | | 4 2 1 2 | 3 9 2 1 | 7 51 | 3432 | -0.009962 | | 3 2 2 2 | 9 2 1 1 | 17 44 | 3246 | 0.005835 | | 3 2 2 2 | 7 8 1 1 | 15 50 | 3412 | -0.006858 | | 3 2 2 2 | 8 8 1 1 | 16 50 | 3413 | -0.006053 | | 3 2 2 2 | 2 9 1 1 | 10 51 | 3435 | -0.007450 | | 3 2 2 2 | 9 9 1 1 | 17 51 | 3442 | -0.009014 | | 2 2 3 2 | 7 1 1 1 | 25 43 | 3226 | 0.008312 | | 2 2 3 2 | 9 1 1 1 | 27 43 | 3228 | -0.013241 | | 2 2 3 2 | 4 2 1 1 | 22 44 | 3251 | -0.012706 | | 2 2 3 2 | 9 2 1 1 | 27 44 | 3256 | 0.014247 | | 2 2 3 2 | 6 4 1 1 | 24 46 | 3309 | -0.018033 | | 2 2 3 2 | 3 8 1 1 | 21 50 | 3418 | 0.006829 | | 2 2 3 2 | 2 9 1 1 | 20 51 | 3445 | -0.006823 | | 4 3 1 3 | 2 4 1 1 | 2 56 | 3567 | 0.006445 | | 3 3 2 3 | 6 1 1 1 | 14 53 | 3495 | -0.012706 | | 2 3 3 3 | 6 1 1 1 | 24 53 | 3505 | 0.012706 | | 2 3 3 3 | 10 2 1 1 | 28 54 | 3537 | -0.007867 | | 2 3 3 3 | 2 3 1 1 | 20 55 | 3557 | 0.010052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.197942 Printed all double excitations greater than 0.005723 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7550 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 20 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6005888743 16.3428546119 2 0.6247513750 17.0003497001 3 0.6588596101 17.9284819912 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -458.228799372170840 @@ 4 2 -458.204636871536593 @@ 4 3 -458.170528636398672 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3906 % Double Excitation Contribution (+/-): 0.1490 % / 0.4605 % ||T1||/||T2|| : 12.7704 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.688076 | | 3 2 | 1 1 | 9 | | 0.688079 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.016644 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.016644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.199390 Printed all double excitations greater than 0.015613 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2867 % Double Excitation Contribution (+/-): 0.1549 % / 0.5584 % ||T1||/||T2|| : 11.7978 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.696045 | | 3 2 | 1 1 | 9 | | -0.696044 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.021267 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.021268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.199285 Printed all double excitations greater than 0.016892 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5478 % Double Excitation Contribution (+/-): 0.0998 % / 0.3524 % ||T1||/||T2|| : 14.8374 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 20 | | 0.685703 | | 3 2 | 2 1 | 10 | | 0.685701 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004568 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 46 | -0.004568 | | 3 2 1 1 | 2 2 2 1 | 12 2 | (-) 57 | -0.005045 | | 3 2 1 1 | 5 2 2 1 | 15 2 | (-) 60 | -0.002773 | | 3 2 1 1 | 2 2 1 2 | 2 12 | (-) 497 | 0.005045 | | 3 2 1 1 | 2 5 1 2 | 2 15 | (-) 632 | 0.002773 | | 4 2 2 1 | 2 2 1 1 | 22 2 | (-) 67 | 0.004692 | | 4 2 2 1 | 3 2 1 1 | 23 2 | (-) 68 | -0.003451 | | 4 2 2 1 | 4 2 1 1 | 24 2 | (-) 69 | 0.006188 | | 4 2 2 1 | 2 2 1 2 | 22 12 | (-) 517 | -0.002910 | | 4 2 2 1 | 4 2 1 2 | 24 12 | (-) 519 | -0.004497 | | 1 2 3 1 | 3 2 1 1 | 27 2 | (-) 72 | -0.003141 | | 1 2 3 1 | 18 2 1 1 | 42 2 | (+) 87 | 0.004187 | | 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | -0.011499 | | 1 2 3 1 | 19 2 1 1 | 43 2 | (-) 88 | 0.003273 | | 1 2 3 1 | 3 2 1 2 | 27 12 | (-) 522 | -0.003315 | | 1 2 3 1 | 7 2 1 2 | 31 12 | (-) 526 | 0.003655 | | 1 2 3 1 | 8 2 1 2 | 32 12 | (-) 527 | -0.002742 | | 1 2 3 1 | 18 2 1 2 | 42 12 | (+) 537 | -0.003800 | | 1 2 3 1 | 18 2 1 2 | 42 12 | (-) 537 | 0.008749 | | 1 2 3 1 | 20 2 1 2 | 44 12 | (-) 539 | 0.006707 | | 3 1 1 2 | 2 1 1 1 | 2 21 | (+) 902 | 0.004187 | | 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | 0.011499 | | 3 1 1 2 | 2 1 2 1 | 12 21 | (+) 912 | -0.003801 | | 3 1 1 2 | 2 1 2 1 | 12 21 | (-) 912 | -0.008749 | | 3 1 1 2 | 2 2 1 1 | 2 22 | (-) 947 | -0.003273 | | 3 1 1 2 | 2 3 2 1 | 12 23 | (-) 1002 | -0.006707 | | 3 1 1 2 | 2 6 1 1 | 2 26 | (-) 1127 | -0.004693 | | 3 1 1 2 | 2 6 2 1 | 12 26 | (-) 1137 | 0.002911 | | 3 1 1 2 | 2 7 1 1 | 2 27 | (-) 1172 | 0.003451 | | 3 1 1 2 | 2 8 1 1 | 2 28 | (-) 1217 | 0.006188 | | 3 1 1 2 | 2 8 2 1 | 12 28 | (-) 1227 | -0.004497 | | 3 1 1 2 | 2 11 1 1 | 2 31 | (-) 1352 | 0.003141 | | 3 1 1 2 | 2 11 2 1 | 12 31 | (-) 1362 | 0.003315 | | 3 1 1 2 | 2 15 2 1 | 12 35 | (-) 1542 | 0.003655 | | 3 1 1 2 | 2 16 2 1 | 12 36 | (-) 1587 | 0.002742 | | 4 1 2 2 | 1 1 1 1 | 21 21 | (-) 921 | 0.002838 | | 4 1 2 2 | 3 1 1 1 | 23 21 | (-) 923 | -0.002836 | | 4 1 2 2 | 4 3 1 1 | 24 23 | (-) 1014 | 0.004616 | | 4 1 2 2 | 4 5 1 1 | 24 25 | (-) 1104 | 0.004413 | | 4 1 2 2 | 4 7 1 1 | 24 27 | (-) 1194 | -0.005084 | | 4 1 2 2 | 1 8 1 1 | 21 28 | (+) 1236 | 0.005651 | | 4 1 2 2 | 1 8 1 1 | 21 28 | (-) 1236 | 0.004413 | | 4 1 2 2 | 3 8 1 1 | 23 28 | (+) 1238 | -0.006245 | | 4 1 2 2 | 3 8 1 1 | 23 28 | (-) 1238 | -0.005084 | | 4 1 2 2 | 4 11 1 1 | 24 31 | (+) 1374 | 0.005043 | | 4 1 2 2 | 4 11 1 1 | 24 31 | (-) 1374 | -0.005626 | | 4 1 2 2 | 4 12 1 1 | 24 32 | (+) 1419 | 0.003432 | | 4 1 2 2 | 4 12 1 1 | 24 32 | (-) 1419 | -0.003158 | | 4 1 2 2 | 2 15 1 1 | 22 35 | (+) 1552 | 0.003431 | | 4 1 2 2 | 3 15 1 1 | 23 35 | (+) 1553 | -0.004035 | | 4 1 2 2 | 4 15 1 1 | 24 35 | (-) 1554 | -0.003668 | | 4 1 2 2 | 4 16 1 1 | 24 36 | (-) 1599 | -0.003051 | | 1 1 3 2 | 7 1 1 1 | 31 21 | (-) 931 | 0.004734 | | 1 1 3 2 | 20 1 1 1 | 44 21 | (-) 944 | 0.003551 | | 1 1 3 2 | 18 3 1 1 | 42 23 | (-) 1032 | -0.003551 | | 1 1 3 2 | 18 5 1 1 | 42 25 | (-) 1122 | -0.002837 | | 1 1 3 2 | 18 7 1 1 | 42 27 | (-) 1212 | 0.002836 | | 1 1 3 2 | 3 8 1 1 | 27 28 | (-) 1242 | -0.005626 | | 1 1 3 2 | 4 8 1 1 | 28 28 | (-) 1243 | -0.003158 | | 1 1 3 2 | 7 8 1 1 | 31 28 | (-) 1246 | 0.003668 | | 1 1 3 2 | 8 8 1 1 | 32 28 | (-) 1247 | -0.003051 | | 1 1 3 2 | 20 8 1 1 | 44 28 | (-) 1259 | 0.004616 | | 1 1 3 2 | 1 15 1 1 | 25 35 | (+) 1555 | 0.003533 | | 1 1 3 2 | 18 15 1 1 | 42 35 | (-) 1572 | 0.004734 | | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.004831 | | 4 1 1 1 | 4 20 2 1 | 8 20 | (-) 2565 | 0.003368 | | 4 1 1 1 | 2 21 1 1 | 2 21 | (+) 2587 | 0.005302 | | 4 1 1 1 | 2 21 1 1 | 2 21 | (-) 2587 | 0.006800 | | 4 1 1 1 | 3 21 1 1 | 3 21 | (-) 2588 | 0.004139 | | 4 1 1 1 | 2 1 1 2 | 2 22 | (+) 2615 | -0.003022 | | 4 1 1 1 | 2 1 1 2 | 2 22 | (-) 2615 | -0.004311 | | 4 1 1 1 | 1 2 1 2 | 1 23 | (+) 2642 | -0.002759 | | 4 1 1 1 | 2 3 1 2 | 2 24 | (-) 2671 | 0.004238 | | 4 1 1 1 | 2 4 1 2 | 2 25 | (-) 2699 | 0.007024 | | 4 1 1 1 | 3 8 1 2 | 3 29 | (-) 2812 | 0.003682 | | 3 1 2 1 | 7 19 1 1 | 15 19 | (+) 2544 | -0.003115 | | 3 1 2 1 | 7 19 1 1 | 15 19 | (-) 2544 | 0.003493 | | 3 1 2 1 | 9 20 1 1 | 17 20 | (-) 2574 | 0.004743 | | 3 1 2 1 | 10 20 1 1 | 18 20 | (+) 2575 | -0.004655 | | 3 1 2 1 | 10 20 1 1 | 18 20 | (-) 2575 | 0.004603 | | 3 1 2 1 | 5 1 1 2 | 13 22 | (-) 2626 | -0.008076 | | 3 1 2 1 | 7 1 1 2 | 15 22 | (-) 2628 | 0.003890 | | 3 1 2 1 | 10 1 1 2 | 18 22 | (-) 2631 | -0.004198 | | 3 1 2 1 | 3 7 1 2 | 11 28 | (-) 2792 | 0.003230 | | 3 1 2 1 | 4 7 1 2 | 12 28 | (-) 2793 | 0.003058 | | 3 1 2 1 | 9 7 1 2 | 17 28 | (-) 2798 | -0.003317 | | 3 1 2 1 | 5 8 1 2 | 13 29 | (-) 2822 | 0.004900 | | 3 1 2 1 | 8 8 1 2 | 16 29 | (-) 2825 | 0.003663 | | 3 1 2 1 | 8 12 1 2 | 16 33 | (-) 2937 | -0.002912 | | 3 1 2 1 | 3 21 1 2 | 11 42 | (-) 3184 | 0.004742 | | 3 1 2 1 | 4 21 1 2 | 12 42 | (-) 3185 | 0.004603 | | 2 1 3 1 | 3 20 1 1 | 21 20 | (+) 2578 | 0.003153 | | 2 1 3 1 | 3 21 1 1 | 21 21 | (-) 2606 | -0.004013 | | 2 1 3 1 | 4 21 1 1 | 22 21 | (+) 2607 | 0.004643 | | 2 1 3 1 | 5 21 1 1 | 23 21 | (+) 2608 | -0.003658 | | 2 1 3 1 | 5 21 1 1 | 23 21 | (-) 2608 | -0.006445 | | 2 1 3 1 | 7 21 1 1 | 25 21 | (-) 2610 | 0.003449 | | 2 1 3 1 | 8 21 1 1 | 26 21 | (+) 2611 | 0.002851 | | 2 1 3 1 | 5 1 1 2 | 23 22 | (-) 2636 | -0.002791 | | 2 1 3 1 | 7 1 1 2 | 25 22 | (+) 2638 | 0.004908 | | 2 1 3 1 | 10 1 1 2 | 28 22 | (-) 2641 | 0.006242 | | 2 1 3 1 | 9 2 1 2 | 27 23 | (+) 2668 | -0.003041 | | 2 1 3 1 | 9 2 1 2 | 27 23 | (-) 2668 | 0.003316 | | 2 1 3 1 | 10 2 1 2 | 28 23 | (+) 2669 | 0.003406 | | 2 1 3 1 | 10 2 1 2 | 28 23 | (-) 2669 | -0.004146 | | 2 1 3 1 | 2 3 1 2 | 20 24 | (-) 2689 | 0.005380 | | 2 1 3 1 | 6 11 1 2 | 24 32 | (-) 2917 | 0.003812 | | 2 1 3 1 | 8 12 1 2 | 26 33 | (-) 2947 | -0.003904 | | 2 1 3 1 | 1 20 1 2 | 19 41 | (+) 3164 | -0.003115 | | 2 1 3 1 | 1 20 1 2 | 19 41 | (-) 3164 | 0.003493 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.004830 | | 2 1 3 1 | 4 21 1 2 | 22 42 | (-) 3195 | 0.003368 | | 4 2 1 2 | 2 1 2 1 | 6 43 | (+) 3207 | -0.005302 | | 4 2 1 2 | 2 1 2 1 | 6 43 | (-) 3207 | -0.006800 | | 4 2 1 2 | 3 1 2 1 | 7 43 | (-) 3208 | 0.004139 | | 4 2 1 2 | 1 2 1 1 | 1 44 | (-) 3230 | 0.003449 | | 4 2 1 2 | 2 2 1 1 | 2 44 | (+) 3231 | 0.002851 | | 4 2 1 2 | 2 2 2 1 | 6 44 | (+) 3235 | 0.003022 | | 4 2 1 2 | 2 2 2 1 | 6 44 | (-) 3235 | 0.004311 | | 4 2 1 2 | 1 3 1 1 | 1 45 | (-) 3258 | 0.003890 | | 4 2 1 2 | 4 3 1 1 | 4 45 | (-) 3261 | -0.004198 | | 4 2 1 2 | 3 4 1 1 | 3 46 | (+) 3288 | -0.003041 | | 4 2 1 2 | 3 4 1 1 | 3 46 | (-) 3288 | 0.003316 | | 4 2 1 2 | 4 4 1 1 | 4 46 | (+) 3289 | 0.003407 | | 4 2 1 2 | 4 4 1 1 | 4 46 | (-) 3289 | -0.004146 | | 4 2 1 2 | 2 4 2 1 | 6 46 | (-) 3291 | 0.004238 | | 4 2 1 2 | 2 5 2 1 | 6 47 | (-) 3319 | 0.005380 | | 4 2 1 2 | 3 9 2 1 | 7 51 | (+) 3432 | -0.003153 | | 4 2 1 2 | 3 9 2 1 | 7 51 | (-) 3432 | 0.004900 | | 3 2 2 2 | 9 2 1 1 | 17 44 | (+) 3246 | 0.004656 | | 3 2 2 2 | 9 2 1 1 | 17 44 | (-) 3246 | -0.002791 | | 3 2 2 2 | 7 8 1 1 | 15 50 | (-) 3412 | 0.003230 | | 3 2 2 2 | 8 8 1 1 | 16 50 | (-) 3413 | 0.003058 | | 3 2 2 2 | 2 9 1 1 | 10 51 | (-) 3435 | 0.003663 | | 3 2 2 2 | 9 9 1 1 | 17 51 | (-) 3442 | 0.003682 | | 2 2 3 2 | 7 1 1 1 | 25 43 | (-) 3226 | -0.004013 | | 2 2 3 2 | 8 1 1 1 | 26 43 | (+) 3227 | 0.004643 | | 2 2 3 2 | 9 1 1 1 | 27 43 | (+) 3228 | 0.003658 | | 2 2 3 2 | 9 1 1 1 | 27 43 | (-) 3228 | 0.006446 | | 2 2 3 2 | 4 2 1 1 | 22 44 | (-) 3251 | 0.006242 | | 2 2 3 2 | 9 2 1 1 | 27 44 | (-) 3256 | -0.008076 | | 2 2 3 2 | 6 4 1 1 | 24 46 | (+) 3309 | -0.004908 | | 2 2 3 2 | 6 4 1 1 | 24 46 | (-) 3309 | 0.007024 | | 2 2 3 2 | 3 8 1 1 | 21 50 | (-) 3418 | -0.003317 | | 4 3 1 3 | 2 4 1 1 | 2 56 | (-) 3567 | -0.002912 | | 2 3 3 3 | 10 2 1 1 | 28 54 | (-) 3537 | 0.003812 | | 2 3 3 3 | 2 3 1 1 | 20 55 | (+) 3557 | 0.002759 | | 2 3 3 3 | 2 3 1 1 | 20 55 | (-) 3557 | -0.003904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.199547 Printed all double excitations greater than 0.002690 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 62 Number of t2 amplitudes : 4429 Total number of amplitudes in ccsd : 4491 Iter. 1: Coupled cluster RSTAR energy : -458.8293882465105185 Iter. 1: Coupled cluster CCSD energy : -458.8452194501902568 Iter. 2: Coupled cluster CCSD energy : -458.8491346292843787 Iter. 3: Coupled cluster CCSD energy : -458.8491068395664456 Iter. 4: Coupled cluster CCSD energy : -458.8490963634304762 Iter. 5: Coupled cluster CCSD energy : -458.8490951730674965 Iter. 6: Coupled cluster CCSD energy : -458.8490957137510122 Iter. 7: Coupled cluster CCSD energy : -458.8490959450643913 Iter. 8: Coupled cluster CCSD energy : -458.8490959080529592 Iter. 9: Coupled cluster CCSD energy : -458.8490959104986473 CCSD energy converged to within 0.10D-07 is -458.849095910499 Final 2-norm of the CC vector function: 1.89863691D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -458.6218185726 Total RSTAR energy: -458.8293882465 Total CCSD energy: -458.8490959105 +--------------------------------------------+ ! 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: 4491 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 0.5743619623 15.6291840323 2 0.6156019060 16.7513799832 3 0.6575833537 17.8937532873 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -458.274733948178209 @@ 1 2 -458.233494004547651 @@ 1 3 -458.191512556808163 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0127 % Double Excitation Contribution : 5.9873 % ||T1||/||T2|| : 3.9626 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 | 22 | | 0.955321 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | 0.076052 | | 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | 0.062276 | | 2 1 2 1 | 2 1 1 2 | 44 22 | 968 | -0.064561 | | 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | 0.062276 | | 3 1 3 1 | 2 1 1 2 | 54 22 | 1453 | -0.064561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.193920 Printed all double excitations greater than 0.048938 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9331 % Double Excitation Contribution : 3.0669 % ||T1||/||T2|| : 5.6219 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 43 | | 0.690706 | | 3 3 | 1 1 | 53 | | -0.690706 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | 0.052634 | | 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | -0.052634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.196909 Printed all double excitations greater than 0.035025 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4269 % Double Excitation Contribution : 4.5731 % ||T1||/||T2|| : 4.5681 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 | 23 | | -0.653863 | | 2 2 | 1 1 | 43 | | 0.477302 | | 3 3 | 1 1 | 53 | | 0.477302 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 2 2 | 24 23 | 299 | -0.043946 | | 3 2 3 2 | 1 1 1 1 | 53 43 | 1421 | 0.050069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9421 Printed all single excitations greater than 0.195373 Printed all double excitations greater than 0.042769 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8920 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 0.5551500438 15.1064011370 2 0.5728882329 15.5890818137 3 0.5975910500 16.2612796611 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -458.293945866662170 @@ 1 2 -458.276207677640457 @@ 1 3 -458.251504860532577 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1064 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8303 % Double Excitation Contribution (+/-): 0.2392 % / 0.9305 % ||T1||/||T2|| : 9.1920 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 | 22 | | 0.807036 | | 1 1 | 3 2 | 24 | | -0.200381 | | 2 2 | 1 1 | 43 | | -0.376413 | | 3 3 | 1 1 | 53 | | -0.376413 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | 0.027748 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.025195 | | 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | -0.027416 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.025195 | | 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | -0.027416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.198827 Printed all double excitations greater than 0.021630 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0284 % Double Excitation Contribution (+/-): 0.2247 % / 0.7469 % ||T1||/||T2|| : 10.0955 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 | 22 | | 0.434157 | | 1 1 | 2 2 | 23 | | 0.287375 | | 2 2 | 1 1 | 43 | | 0.519250 | | 2 2 | 2 1 | 44 | | 0.262558 | | 3 3 | 1 1 | 53 | | 0.519250 | | 3 3 | 2 1 | 54 | | 0.262558 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | 0.021712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.199026 Printed all double excitations greater than 0.019714 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1508 % Double Excitation Contribution (+/-): 0.1445 % / 0.7047 % ||T1||/||T2|| : 10.8056 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 43 | | -0.686650 | | 3 3 | 1 1 | 53 | | 0.686650 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 53 43 | (-) 1421 | -0.037141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.199149 Printed all double excitations greater than 0.018430 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4095 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 0.3936363244 10.7113892634 2 0.5114666693 13.9177160502 3 0.6212723996 16.9056819655 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -458.455459586054985 @@ 2 2 -458.337629241150069 @@ 2 3 -458.227823510864539 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4691 % Double Excitation Contribution : 3.5309 % ||T1||/||T2|| : 5.2270 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.968708 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | 0.086899 | | 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | 0.060184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.196437 Printed all double excitations greater than 0.037581 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5550 % Double Excitation Contribution : 3.4450 % ||T1||/||T2|| : 5.2941 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.926898 | | 1 2 | 3 1 | 23 | | -0.224214 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 9 2 2 | 20 30 | 1325 | 0.059446 | | 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | 0.040211 | | 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | 0.057672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.196525 Printed all double excitations greater than 0.037122 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0401 % Double Excitation Contribution : 3.9599 % ||T1||/||T2|| : 4.9247 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.265171 | | 1 2 | 3 1 | 23 | | 0.914376 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | 0.067071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.196000 Printed all double excitations greater than 0.039799 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8145 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 0.3815292976 10.3819403036 2 0.4728477543 12.8668419146 3 0.6012336626 16.3604001939 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -458.467566612924713 @@ 2 2 -458.376248156215524 @@ 2 3 -458.247862247866294 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0312 % Double Excitation Contribution (+/-): 0.2048 % / 0.7640 % ||T1||/||T2|| : 10.1107 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.966547 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | -0.033510 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (+) 1293 | 0.020807 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | -0.030462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.199029 Printed all double excitations greater than 0.019685 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2249 % Double Excitation Contribution (+/-): 0.1329 % / 0.6422 % ||T1||/||T2|| : 11.3141 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.878553 | | 1 2 | 3 1 | 23 | | -0.347673 | | 1 2 | 5 1 | 25 | | 0.218568 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 1 2 | 5 31 | (-) 1355 | -0.017821 | | 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | -0.025673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.199223 Printed all double excitations greater than 0.017608 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9820 % Double Excitation Contribution (+/-): 0.1847 % / 0.8333 % ||T1||/||T2|| : 9.8606 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.408995 | | 1 2 | 3 1 | 23 | | 0.871178 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | -0.022676 | | 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | -0.020941 | | 1 1 2 1 | 17 10 1 2 | 37 31 | (-) 1387 | -0.022633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.198979 Printed all double excitations greater than 0.020179 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4095 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 0.3936363244 10.7113892634 2 0.5114666693 13.9177160502 3 0.6212723996 16.9056819655 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -458.455459586054985 @@ 3 2 -458.337629241150069 @@ 3 3 -458.227823510864539 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4691 % Double Excitation Contribution : 3.5309 % ||T1||/||T2|| : 5.2270 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.968708 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | 0.060184 | | 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | 0.086899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.196437 Printed all double excitations greater than 0.037581 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5550 % Double Excitation Contribution : 3.4450 % ||T1||/||T2|| : 5.2941 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.926898 | | 1 3 | 3 1 | 27 | | -0.224214 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | 0.040211 | | 1 1 3 1 | 19 14 1 2 | 43 35 | 1573 | 0.059446 | | 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | 0.057672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.196525 Printed all double excitations greater than 0.037122 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0401 % Double Excitation Contribution : 3.9599 % ||T1||/||T2|| : 4.9247 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.265171 | | 1 3 | 3 1 | 27 | | 0.914376 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | 0.067071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.196000 Printed all double excitations greater than 0.039799 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8145 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 0.3815292976 10.3819403036 2 0.4728477543 12.8668419146 3 0.6012336626 16.3604001939 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -458.467566612924713 @@ 3 2 -458.376248156215524 @@ 3 3 -458.247862247866294 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0312 % Double Excitation Contribution (+/-): 0.2048 % / 0.7640 % ||T1||/||T2|| : 10.1107 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.966547 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | -0.030462 | | 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | -0.033510 | | 2 1 3 2 | 1 10 1 1 | 19 30 | (+) 3621 | -0.020807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.199029 Printed all double excitations greater than 0.019685 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2249 % Double Excitation Contribution (+/-): 0.1329 % / 0.6422 % ||T1||/||T2|| : 11.3141 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.878553 | | 1 3 | 3 1 | 27 | | -0.347673 | | 1 3 | 5 1 | 29 | | 0.218568 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | (-) 1593 | -0.017821 | | 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | -0.025673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.199223 Printed all double excitations greater than 0.017608 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9820 % Double Excitation Contribution (+/-): 0.1847 % / 0.8333 % ||T1||/||T2|| : 9.8606 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.408995 | | 1 3 | 3 1 | 27 | | 0.871178 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 16 2 2 | 15 37 | (-) 1635 | -0.022633 | | 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | -0.020941 | | 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | -0.022676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.198979 Printed all double excitations greater than 0.020179 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3789 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 0.6156018781 16.7513792241 2 0.6178818624 16.8134207535 3 0.6855880730 18.6558004628 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -458.233494032444924 @@ 4 2 -458.231214048120364 @@ 4 3 -458.163507837548138 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2779 % Double Excitation Contribution : 3.7221 % ||T1||/||T2|| : 5.0859 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.688367 | | 3 2 | 1 1 | 9 | | 0.688367 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.057423 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.047488 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.047488 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.057423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.196243 Printed all double excitations greater than 0.038586 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8134 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4820 % Double Excitation Contribution : 3.5180 % ||T1||/||T2|| : 5.2369 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | -0.684222 | | 3 2 | 1 1 | 9 | | 0.684222 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.044356 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.044356 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.044356 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.044356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.196451 Printed all double excitations greater than 0.037513 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.6558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4579 % Double Excitation Contribution : 3.5421 % ||T1||/||T2|| : 5.2184 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 20 | | 0.685201 | | 3 2 | 2 1 | 10 | | -0.685199 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.009764 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 46 | -0.009764 | | 3 2 1 1 | 2 2 2 1 | 12 2 | 57 | -0.009305 | | 3 2 1 1 | 2 2 1 2 | 2 12 | 497 | 0.009306 | | 4 2 2 1 | 2 2 1 1 | 22 2 | 67 | 0.010661 | | 4 2 2 1 | 3 2 1 1 | 23 2 | 68 | -0.010950 | | 4 2 2 1 | 4 2 1 1 | 24 2 | 69 | 0.031662 | | 4 2 2 1 | 2 2 1 2 | 22 12 | 517 | -0.014416 | | 4 2 2 1 | 3 2 1 2 | 23 12 | 518 | 0.018598 | | 4 2 2 1 | 4 2 1 2 | 24 12 | 519 | -0.030165 | | 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | 0.013919 | | 1 2 3 1 | 6 2 1 1 | 30 2 | 75 | 0.009594 | | 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | -0.031662 | | 1 2 3 1 | 19 2 1 1 | 43 2 | 88 | 0.009594 | | 1 2 3 1 | 1 2 1 2 | 25 12 | 520 | -0.009982 | | 1 2 3 1 | 7 2 1 2 | 31 12 | 526 | -0.018751 | | 1 2 3 1 | 18 2 1 2 | 42 12 | 537 | 0.030165 | | 1 2 3 1 | 20 2 1 2 | 44 12 | 539 | 0.018751 | | 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | 0.031662 | | 3 1 1 2 | 2 1 2 1 | 12 21 | 912 | -0.030165 | | 3 1 1 2 | 2 2 1 1 | 2 22 | 947 | -0.009594 | | 3 1 1 2 | 2 3 2 1 | 12 23 | 1002 | -0.018751 | | 3 1 1 2 | 2 6 1 1 | 2 26 | 1127 | -0.010661 | | 3 1 1 2 | 2 6 2 1 | 12 26 | 1137 | 0.014416 | | 3 1 1 2 | 2 7 1 1 | 2 27 | 1172 | 0.010950 | | 3 1 1 2 | 2 7 2 1 | 12 27 | 1182 | -0.018598 | | 3 1 1 2 | 2 8 1 1 | 2 28 | 1217 | 0.031662 | | 3 1 1 2 | 2 8 2 1 | 12 28 | 1227 | -0.030165 | | 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | -0.013919 | | 3 1 1 2 | 2 9 2 1 | 12 29 | 1272 | 0.009982 | | 3 1 1 2 | 2 14 1 1 | 2 34 | 1487 | 0.009594 | | 3 1 1 2 | 2 15 2 1 | 12 35 | 1542 | -0.018751 | | 4 1 2 2 | 1 1 1 1 | 21 21 | 921 | -0.012723 | | 4 1 2 2 | 3 1 1 1 | 23 21 | 923 | 0.014949 | | 4 1 2 2 | 4 5 1 1 | 24 25 | 1104 | -0.012723 | | 4 1 2 2 | 4 7 1 1 | 24 27 | 1194 | 0.014949 | | 4 1 2 2 | 1 8 1 1 | 21 28 | 1236 | -0.012723 | | 4 1 2 2 | 3 8 1 1 | 23 28 | 1238 | 0.014949 | | 4 1 2 2 | 4 11 1 1 | 24 31 | 1374 | 0.014878 | | 4 1 2 2 | 4 12 1 1 | 24 32 | 1419 | 0.007533 | | 4 1 2 2 | 4 15 1 1 | 24 35 | 1554 | 0.007529 | | 1 1 3 2 | 3 1 1 1 | 27 21 | 927 | 0.014878 | | 1 1 3 2 | 4 1 1 1 | 28 21 | 928 | 0.007533 | | 1 1 3 2 | 20 1 1 1 | 44 21 | 944 | 0.007529 | | 1 1 3 2 | 18 3 1 1 | 42 23 | 1032 | -0.007529 | | 1 1 3 2 | 18 5 1 1 | 42 25 | 1122 | 0.012723 | | 1 1 3 2 | 18 7 1 1 | 42 27 | 1212 | -0.014949 | | 1 1 3 2 | 3 8 1 1 | 27 28 | 1242 | 0.014878 | | 1 1 3 2 | 4 8 1 1 | 28 28 | 1243 | 0.007533 | | 1 1 3 2 | 7 8 1 1 | 31 28 | 1246 | -0.007529 | | 1 1 3 2 | 18 11 1 1 | 42 31 | 1392 | -0.014878 | | 1 1 3 2 | 18 12 1 1 | 42 32 | 1437 | -0.007533 | | 4 1 1 1 | 4 5 1 1 | 4 5 | 2141 | 0.007571 | | 4 1 1 1 | 2 16 2 1 | 6 16 | 2451 | 0.011570 | | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.010853 | | 4 1 1 1 | 4 20 2 1 | 8 20 | 2565 | 0.017308 | | 4 1 1 1 | 2 21 1 1 | 2 21 | 2587 | 0.021101 | | 4 1 1 1 | 3 21 1 1 | 3 21 | 2588 | 0.011984 | | 4 1 1 1 | 4 21 2 1 | 8 21 | 2593 | 0.007571 | | 4 1 1 1 | 2 1 1 2 | 2 22 | 2615 | -0.011570 | | 4 1 1 1 | 2 3 1 2 | 2 24 | 2671 | 0.010135 | | 4 1 1 1 | 2 4 1 2 | 2 25 | 2699 | 0.021171 | | 4 1 1 1 | 3 8 1 2 | 3 29 | 2812 | 0.008640 | | 3 1 2 1 | 8 2 1 1 | 16 2 | 2069 | 0.021101 | | 3 1 2 1 | 4 11 1 1 | 12 11 | 2317 | -0.023311 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.010853 | | 3 1 2 1 | 5 1 1 2 | 13 22 | 2626 | -0.022326 | | 3 1 2 1 | 7 1 1 2 | 15 22 | 2628 | 0.017060 | | 3 1 2 1 | 10 1 1 2 | 18 22 | 2631 | -0.018323 | | 3 1 2 1 | 5 8 1 2 | 13 29 | 2822 | 0.010772 | | 3 1 2 1 | 8 8 1 2 | 16 29 | 2825 | 0.007914 | | 3 1 2 1 | 2 10 1 2 | 10 31 | 2875 | -0.018323 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.010853 | | 2 1 3 1 | 8 2 1 1 | 26 2 | 2079 | -0.021101 | | 2 1 3 1 | 4 4 1 1 | 22 4 | 2131 | -0.007571 | | 2 1 3 1 | 4 11 1 1 | 22 11 | 2327 | 0.023311 | | 2 1 3 1 | 6 15 1 1 | 24 15 | 2441 | -0.011570 | | 2 1 3 1 | 3 21 1 1 | 21 21 | 2606 | -0.013679 | | 2 1 3 1 | 4 21 1 1 | 22 21 | 2607 | 0.010625 | | 2 1 3 1 | 5 21 1 1 | 23 21 | 2608 | -0.023311 | | 2 1 3 1 | 6 21 1 1 | 24 21 | 2609 | -0.008935 | | 2 1 3 1 | 7 21 1 1 | 25 21 | 2610 | 0.009823 | | 2 1 3 1 | 1 1 1 2 | 19 22 | 2632 | -0.009674 | | 2 1 3 1 | 10 1 1 2 | 28 22 | 2641 | 0.018323 | | 2 1 3 1 | 9 2 1 2 | 27 23 | 2668 | 0.007959 | | 2 1 3 1 | 10 2 1 2 | 28 23 | 2669 | -0.009374 | | 2 1 3 1 | 2 3 1 2 | 20 24 | 2689 | 0.011634 | | 2 1 3 1 | 2 10 1 2 | 20 31 | 2885 | 0.018323 | | 2 1 3 1 | 6 11 1 2 | 24 32 | 2917 | 0.008549 | | 2 1 3 1 | 8 12 1 2 | 26 33 | 2947 | -0.011293 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.010853 | | 2 1 3 1 | 4 21 1 2 | 22 42 | 3195 | -0.017308 | | 4 2 1 2 | 2 1 2 1 | 6 43 | 3207 | 0.021101 | | 4 2 1 2 | 3 1 2 1 | 7 43 | 3208 | -0.011984 | | 4 2 1 2 | 1 2 1 1 | 1 44 | 3230 | -0.009823 | | 4 2 1 2 | 2 2 2 1 | 6 44 | 3235 | -0.011570 | | 4 2 1 2 | 1 3 1 1 | 1 45 | 3258 | -0.017060 | | 4 2 1 2 | 4 3 1 1 | 4 45 | 3261 | 0.018323 | | 4 2 1 2 | 1 3 2 1 | 5 45 | 3262 | 0.009674 | | 4 2 1 2 | 3 4 1 1 | 3 46 | 3288 | -0.007959 | | 4 2 1 2 | 4 4 1 1 | 4 46 | 3289 | 0.009374 | | 4 2 1 2 | 2 4 2 1 | 6 46 | 3291 | -0.010135 | | 4 2 1 2 | 2 5 2 1 | 6 47 | 3319 | -0.011634 | | 4 2 1 2 | 3 9 2 1 | 7 51 | 3432 | -0.010772 | | 3 2 2 2 | 4 1 1 1 | 12 43 | 3213 | 0.007571 | | 3 2 2 2 | 2 9 1 1 | 10 51 | 3435 | -0.007914 | | 3 2 2 2 | 9 9 1 1 | 17 51 | 3442 | -0.008640 | | 2 2 3 2 | 7 1 1 1 | 25 43 | 3226 | 0.013679 | | 2 2 3 2 | 8 1 1 1 | 26 43 | 3227 | -0.010625 | | 2 2 3 2 | 9 1 1 1 | 27 43 | 3228 | -0.023311 | | 2 2 3 2 | 10 1 1 1 | 28 43 | 3229 | 0.008935 | | 2 2 3 2 | 4 2 1 1 | 22 44 | 3251 | -0.018323 | | 2 2 3 2 | 9 2 1 1 | 27 44 | 3256 | 0.022326 | | 2 2 3 2 | 6 4 1 1 | 24 46 | 3309 | -0.021171 | | 3 3 2 3 | 6 1 1 1 | 14 53 | 3495 | -0.018323 | | 2 3 3 3 | 6 1 1 1 | 24 53 | 3505 | 0.018323 | | 2 3 3 3 | 10 2 1 1 | 28 54 | 3537 | -0.008549 | | 2 3 3 3 | 2 3 1 1 | 20 55 | 3557 | 0.011293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.196426 Printed all double excitations greater than 0.007528 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7550 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 0.5975910491 16.2612796365 2 0.6191531847 16.8480151929 3 0.6548462588 17.8192731480 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -458.251504861433546 @@ 4 2 -458.229942725828039 @@ 4 3 -458.194249651651091 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1508 % Double Excitation Contribution (+/-): 0.1446 % / 0.7046 % ||T1||/||T2|| : 10.8058 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.686646 | | 3 2 | 1 1 | 9 | | 0.686646 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.020431 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.020431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.199149 Printed all double excitations greater than 0.018430 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9289 % Double Excitation Contribution (+/-): 0.1581 % / 0.9130 % ||T1||/||T2|| : 9.6107 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.695213 | | 3 2 | 1 1 | 9 | | -0.695213 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.027111 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.027111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198926 Printed all double excitations greater than 0.020698 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2869 % Double Excitation Contribution (+/-): 0.1056 % / 0.6075 % ||T1||/||T2|| : 11.7997 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 20 | | 0.684957 | | 3 2 | 2 1 | 10 | | 0.684957 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.005007 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 46 | -0.005007 | | 3 2 1 1 | 2 2 2 1 | 12 2 | (-) 57 | -0.005361 | | 3 2 1 1 | 5 2 2 1 | 15 2 | (-) 60 | -0.003479 | | 3 2 1 1 | 2 2 1 2 | 2 12 | (-) 497 | 0.005361 | | 3 2 1 1 | 2 5 1 2 | 2 15 | (-) 632 | 0.003479 | | 4 2 2 1 | 2 2 1 1 | 22 2 | (-) 67 | 0.006224 | | 4 2 2 1 | 3 2 1 1 | 23 2 | (-) 68 | -0.003743 | | 4 2 2 1 | 4 2 1 1 | 24 2 | (-) 69 | 0.006761 | | 4 2 2 1 | 1 2 1 2 | 21 12 | (-) 516 | 0.003674 | | 4 2 2 1 | 2 2 1 2 | 22 12 | (-) 517 | -0.004299 | | 4 2 2 1 | 3 2 1 2 | 23 12 | (-) 518 | -0.004005 | | 4 2 2 1 | 4 2 1 2 | 24 12 | (-) 519 | -0.004626 | | 1 2 3 1 | 3 2 1 1 | 27 2 | (-) 72 | -0.004039 | | 1 2 3 1 | 18 2 1 1 | 42 2 | (+) 87 | 0.004067 | | 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | -0.015641 | | 1 2 3 1 | 19 2 1 1 | 43 2 | (-) 88 | 0.004718 | | 1 2 3 1 | 3 2 1 2 | 27 12 | (-) 522 | -0.004131 | | 1 2 3 1 | 7 2 1 2 | 31 12 | (-) 526 | 0.003601 | | 1 2 3 1 | 18 2 1 2 | 42 12 | (+) 537 | -0.004418 | | 1 2 3 1 | 18 2 1 2 | 42 12 | (-) 537 | 0.013738 | | 1 2 3 1 | 20 2 1 2 | 44 12 | (-) 539 | 0.008642 | | 3 1 1 2 | 2 1 1 1 | 2 21 | (+) 902 | 0.004067 | | 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | 0.015641 | | 3 1 1 2 | 2 1 2 1 | 12 21 | (+) 912 | -0.004418 | | 3 1 1 2 | 2 1 2 1 | 12 21 | (-) 912 | -0.013738 | | 3 1 1 2 | 2 2 1 1 | 2 22 | (-) 947 | -0.004718 | | 3 1 1 2 | 2 3 2 1 | 12 23 | (-) 1002 | -0.008642 | | 3 1 1 2 | 2 5 2 1 | 12 25 | (-) 1092 | -0.003674 | | 3 1 1 2 | 2 6 1 1 | 2 26 | (-) 1127 | -0.006224 | | 3 1 1 2 | 2 6 2 1 | 12 26 | (-) 1137 | 0.004299 | | 3 1 1 2 | 2 7 1 1 | 2 27 | (-) 1172 | 0.003743 | | 3 1 1 2 | 2 7 2 1 | 12 27 | (-) 1182 | 0.004005 | | 3 1 1 2 | 2 8 1 1 | 2 28 | (-) 1217 | 0.006761 | | 3 1 1 2 | 2 8 2 1 | 12 28 | (-) 1227 | -0.004626 | | 3 1 1 2 | 2 11 1 1 | 2 31 | (-) 1352 | 0.004039 | | 3 1 1 2 | 2 11 2 1 | 12 31 | (-) 1362 | 0.004131 | | 3 1 1 2 | 2 15 2 1 | 12 35 | (-) 1542 | 0.003601 | | 4 1 2 2 | 4 3 1 1 | 24 23 | (-) 1014 | 0.004683 | | 4 1 2 2 | 4 5 1 1 | 24 25 | (-) 1104 | 0.007107 | | 4 1 2 2 | 4 7 1 1 | 24 27 | (-) 1194 | -0.007808 | | 4 1 2 2 | 1 8 1 1 | 21 28 | (+) 1236 | 0.005827 | | 4 1 2 2 | 1 8 1 1 | 21 28 | (-) 1236 | 0.007107 | | 4 1 2 2 | 2 8 1 1 | 22 28 | (+) 1237 | 0.003910 | | 4 1 2 2 | 3 8 1 1 | 23 28 | (+) 1238 | -0.006833 | | 4 1 2 2 | 3 8 1 1 | 23 28 | (-) 1238 | -0.007808 | | 4 1 2 2 | 4 11 1 1 | 24 31 | (+) 1374 | 0.004821 | | 4 1 2 2 | 4 11 1 1 | 24 31 | (-) 1374 | -0.007475 | | 4 1 2 2 | 4 12 1 1 | 24 32 | (-) 1419 | -0.003663 | | 4 1 2 2 | 2 15 1 1 | 22 35 | (+) 1552 | 0.003653 | | 4 1 2 2 | 3 15 1 1 | 23 35 | (+) 1553 | -0.004188 | | 4 1 2 2 | 4 15 1 1 | 24 35 | (-) 1554 | -0.004021 | | 4 1 2 2 | 4 16 1 1 | 24 36 | (-) 1599 | -0.003774 | | 1 1 3 2 | 7 1 1 1 | 31 21 | (-) 931 | 0.005156 | | 1 1 3 2 | 20 1 1 1 | 44 21 | (-) 944 | 0.003548 | | 1 1 3 2 | 18 3 1 1 | 42 23 | (-) 1032 | -0.003548 | | 1 1 3 2 | 3 8 1 1 | 27 28 | (-) 1242 | -0.007475 | | 1 1 3 2 | 4 8 1 1 | 28 28 | (-) 1243 | -0.003663 | | 1 1 3 2 | 7 8 1 1 | 31 28 | (-) 1246 | 0.004021 | | 1 1 3 2 | 8 8 1 1 | 32 28 | (-) 1247 | -0.003774 | | 1 1 3 2 | 20 8 1 1 | 44 28 | (-) 1259 | 0.004683 | | 1 1 3 2 | 1 15 1 1 | 25 35 | (+) 1555 | 0.003660 | | 1 1 3 2 | 18 15 1 1 | 42 35 | (-) 1572 | 0.005156 | | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.005669 | | 4 1 1 1 | 4 20 2 1 | 8 20 | (-) 2565 | 0.004652 | | 4 1 1 1 | 1 21 1 1 | 1 21 | (-) 2586 | -0.003420 | | 4 1 1 1 | 2 21 1 1 | 2 21 | (+) 2587 | 0.005698 | | 4 1 1 1 | 2 21 1 1 | 2 21 | (-) 2587 | 0.010898 | | 4 1 1 1 | 3 21 1 1 | 3 21 | (-) 2588 | 0.006016 | | 4 1 1 1 | 4 21 2 1 | 8 21 | (-) 2593 | 0.003826 | | 4 1 1 1 | 2 1 1 2 | 2 22 | (-) 2615 | -0.005973 | | 4 1 1 1 | 2 3 1 2 | 2 24 | (-) 2671 | 0.005065 | | 4 1 1 1 | 2 4 1 2 | 2 25 | (-) 2699 | 0.007957 | | 3 1 2 1 | 7 19 1 1 | 15 19 | (-) 2544 | 0.003901 | | 3 1 2 1 | 9 20 1 1 | 17 20 | (-) 2574 | 0.005627 | | 3 1 2 1 | 10 20 1 1 | 18 20 | (+) 2575 | -0.003620 | | 3 1 2 1 | 10 20 1 1 | 18 20 | (-) 2575 | 0.007091 | | 3 1 2 1 | 5 1 1 2 | 13 22 | (-) 2626 | -0.012374 | | 3 1 2 1 | 7 1 1 2 | 15 22 | (-) 2628 | 0.005448 | | 3 1 2 1 | 10 1 1 2 | 18 22 | (-) 2631 | -0.005769 | | 3 1 2 1 | 3 7 1 2 | 11 28 | (-) 2792 | 0.003446 | | 3 1 2 1 | 4 7 1 2 | 12 28 | (-) 2793 | 0.003887 | | 3 1 2 1 | 9 7 1 2 | 17 28 | (-) 2798 | -0.003728 | | 3 1 2 1 | 5 8 1 2 | 13 29 | (-) 2822 | 0.005462 | | 3 1 2 1 | 8 8 1 2 | 16 29 | (-) 2825 | 0.004031 | | 3 1 2 1 | 2 10 1 2 | 10 31 | (-) 2875 | -0.003498 | | 3 1 2 1 | 3 21 1 2 | 11 42 | (-) 3184 | 0.005627 | | 3 1 2 1 | 4 21 1 2 | 12 42 | (-) 3185 | 0.007091 | | 2 1 3 1 | 10 20 1 1 | 28 20 | (-) 2585 | 0.003404 | | 2 1 3 1 | 3 21 1 1 | 21 21 | (-) 2606 | -0.006448 | | 2 1 3 1 | 4 21 1 1 | 22 21 | (+) 2607 | 0.004855 | | 2 1 3 1 | 4 21 1 1 | 22 21 | (-) 2607 | 0.005612 | | 2 1 3 1 | 5 21 1 1 | 23 21 | (+) 2608 | -0.004572 | | 2 1 3 1 | 5 21 1 1 | 23 21 | (-) 2608 | -0.011990 | | 2 1 3 1 | 6 21 1 1 | 24 21 | (-) 2609 | -0.004569 | | 2 1 3 1 | 7 21 1 1 | 25 21 | (-) 2610 | 0.004972 | | 2 1 3 1 | 7 1 1 2 | 25 22 | (+) 2638 | 0.005306 | | 2 1 3 1 | 7 1 1 2 | 25 22 | (-) 2638 | 0.003682 | | 2 1 3 1 | 10 1 1 2 | 28 22 | (-) 2641 | 0.009221 | | 2 1 3 1 | 9 2 1 2 | 27 23 | (-) 2668 | 0.003921 | | 2 1 3 1 | 10 2 1 2 | 28 23 | (+) 2669 | 0.003449 | | 2 1 3 1 | 10 2 1 2 | 28 23 | (-) 2669 | -0.004756 | | 2 1 3 1 | 2 3 1 2 | 20 24 | (-) 2689 | 0.005704 | | 2 1 3 1 | 6 11 1 2 | 24 32 | (-) 2917 | 0.004494 | | 2 1 3 1 | 8 12 1 2 | 26 33 | (-) 2947 | -0.004114 | | 2 1 3 1 | 1 20 1 2 | 19 41 | (-) 3164 | 0.003901 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.005669 | | 2 1 3 1 | 4 21 1 2 | 22 42 | (-) 3195 | 0.004652 | | 4 2 1 2 | 4 1 1 1 | 4 43 | (-) 3205 | 0.003404 | | 4 2 1 2 | 1 1 2 1 | 5 43 | (-) 3206 | -0.003420 | | 4 2 1 2 | 2 1 2 1 | 6 43 | (+) 3207 | -0.005698 | | 4 2 1 2 | 2 1 2 1 | 6 43 | (-) 3207 | -0.010898 | | 4 2 1 2 | 3 1 2 1 | 7 43 | (-) 3208 | 0.006016 | | 4 2 1 2 | 1 2 1 1 | 1 44 | (-) 3230 | 0.004972 | | 4 2 1 2 | 2 2 2 1 | 6 44 | (-) 3235 | 0.005973 | | 4 2 1 2 | 1 3 1 1 | 1 45 | (-) 3258 | 0.005448 | | 4 2 1 2 | 4 3 1 1 | 4 45 | (-) 3261 | -0.005769 | | 4 2 1 2 | 3 4 1 1 | 3 46 | (-) 3288 | 0.003921 | | 4 2 1 2 | 4 4 1 1 | 4 46 | (+) 3289 | 0.003449 | | 4 2 1 2 | 4 4 1 1 | 4 46 | (-) 3289 | -0.004756 | | 4 2 1 2 | 2 4 2 1 | 6 46 | (-) 3291 | 0.005065 | | 4 2 1 2 | 2 5 2 1 | 6 47 | (-) 3319 | 0.005704 | | 4 2 1 2 | 3 9 2 1 | 7 51 | (-) 3432 | 0.005462 | | 3 2 2 2 | 4 1 1 1 | 12 43 | (-) 3213 | -0.003826 | | 3 2 2 2 | 9 2 1 1 | 17 44 | (+) 3246 | 0.003620 | | 3 2 2 2 | 7 8 1 1 | 15 50 | (-) 3412 | 0.003446 | | 3 2 2 2 | 8 8 1 1 | 16 50 | (-) 3413 | 0.003887 | | 3 2 2 2 | 2 9 1 1 | 10 51 | (-) 3435 | 0.004031 | | 2 2 3 2 | 7 1 1 1 | 25 43 | (-) 3226 | -0.006448 | | 2 2 3 2 | 8 1 1 1 | 26 43 | (+) 3227 | 0.004855 | | 2 2 3 2 | 8 1 1 1 | 26 43 | (-) 3227 | 0.005612 | | 2 2 3 2 | 9 1 1 1 | 27 43 | (+) 3228 | 0.004572 | | 2 2 3 2 | 9 1 1 1 | 27 43 | (-) 3228 | 0.011990 | | 2 2 3 2 | 10 1 1 1 | 28 43 | (-) 3229 | -0.004569 | | 2 2 3 2 | 1 2 1 1 | 19 44 | (-) 3248 | 0.003682 | | 2 2 3 2 | 4 2 1 1 | 22 44 | (-) 3251 | 0.009221 | | 2 2 3 2 | 9 2 1 1 | 27 44 | (-) 3256 | -0.012374 | | 2 2 3 2 | 6 4 1 1 | 24 46 | (+) 3309 | -0.005306 | | 2 2 3 2 | 6 4 1 1 | 24 46 | (-) 3309 | 0.007957 | | 2 2 3 2 | 3 8 1 1 | 21 50 | (-) 3418 | -0.003728 | | 2 3 3 3 | 6 1 1 1 | 24 53 | (-) 3505 | -0.003498 | | 2 3 3 3 | 10 2 1 1 | 28 54 | (-) 3537 | 0.004494 | | 2 3 3 3 | 2 3 1 1 | 20 55 | (-) 3557 | -0.004114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.199286 Printed all double excitations greater than 0.003378 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 62 Number of t2 amplitudes : 4429 Total number of amplitudes in ccsd : 4491 Iter. 1: Coupled cluster RSTAR energy : -458.8490959104986473 Iter. 1: Coupled cluster CC3 energy : -458.8558772479728418 Iter. 2: Coupled cluster CC3 energy : -458.8562771013789643 Iter. 3: Coupled cluster CC3 energy : -458.8563477729630335 Iter. 4: Coupled cluster CC3 energy : -458.8563494535115410 Iter. 5: Coupled cluster CC3 energy : -458.8563489000155187 Iter. 6: Coupled cluster CC3 energy : -458.8563490498996202 Iter. 7: Coupled cluster CC3 energy : -458.8563490708566519 Iter. 8: Coupled cluster CC3 energy : -458.8563490686733530 CC3 energy converged to within 0.10D-07 is -458.856349068673 Final 2-norm of the CC vector function: 2.53033271D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -458.6218185726 Total RSTAR energy: -458.8490959105 Total CC3 energy: -458.8563490687 +--------------------------------------------+ ! 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: 4491 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= 0.657583 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5714424306 15.5497395341 2 0.6137155512 16.7000496581 3 0.6552957839 17.8315053468 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -458.284906638029156 @@ 1 2 -458.242633517518300 @@ 1 3 -458.201053284777629 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6271 % Double Excitation Contribution : 7.3729 % ||T1||/||T2|| : 3.5445 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 | 22 | | 0.948405 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | 0.085212 | | 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | 0.072747 | | 2 1 2 1 | 2 1 1 2 | 44 22 | 968 | -0.072561 | | 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | 0.072747 | | 3 1 3 1 | 2 1 1 2 | 54 22 | 1453 | -0.072561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.192486 Printed all double excitations greater than 0.054306 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4817 % Double Excitation Contribution : 3.5183 % ||T1||/||T2|| : 5.2367 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 43 | | 0.689403 | | 3 3 | 1 1 | 53 | | -0.689403 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | 0.056761 | | 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | -0.056761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.196450 Printed all double excitations greater than 0.037514 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6490 % Double Excitation Contribution : 5.3510 % ||T1||/||T2|| : 4.2057 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 | 23 | | -0.641912 | | 2 2 | 1 1 | 43 | | 0.483963 | | 3 3 | 1 1 | 53 | | 0.483963 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 2 2 | 24 23 | 299 | -0.047473 | | 3 2 3 2 | 1 1 1 1 | 53 43 | 1421 | 0.057932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9413 Printed all single excitations greater than 0.194575 Printed all double excitations greater than 0.046265 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= 0.655296 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.571443 15.549761 2 0.613717 16.700089 3 0.655297 17.831539 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -458.201052035559371 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6271 % Double Excitation Contribution : 7.3729 % ||T1||/||T2|| : 3.5445 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 | 22 | | 0.948405 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | 0.085212 | | 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | 0.072747 | | 2 1 2 1 | 2 1 1 2 | 44 22 | 968 | -0.072561 | | 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | 0.072747 | | 3 1 3 1 | 2 1 1 2 | 54 22 | 1453 | -0.072561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.192486 Printed all double excitations greater than 0.054306 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4817 % Double Excitation Contribution : 3.5183 % ||T1||/||T2|| : 5.2367 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 43 | | 0.689403 | | 3 3 | 1 1 | 53 | | -0.689403 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | 0.056761 | | 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | -0.056761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.196450 Printed all double excitations greater than 0.037514 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6490 % Double Excitation Contribution : 5.3510 % ||T1||/||T2|| : 4.2057 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 | 23 | | -0.641912 | | 2 2 | 1 1 | 43 | | 0.483963 | | 3 3 | 1 1 | 53 | | 0.483963 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 2 2 | 24 23 | 299 | -0.047473 | | 3 2 3 2 | 1 1 1 1 | 53 43 | 1421 | 0.057932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9413 Printed all single excitations greater than 0.194575 Printed all double excitations greater than 0.046265 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= 0.613717 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.571491 15.551063 2 0.613765 16.701391 Converged root to diff. -0.000048 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -458.242584226001327 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6515 % Double Excitation Contribution : 7.3485 % ||T1||/||T2|| : 3.5508 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 | 22 | | 0.948534 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | 0.085059 | | 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | 0.072527 | | 2 1 2 1 | 2 1 1 2 | 44 22 | 968 | -0.072429 | | 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | 0.072527 | | 3 1 3 1 | 2 1 1 2 | 54 22 | 1453 | -0.072429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.192511 Printed all double excitations greater than 0.054216 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4893 % Double Excitation Contribution : 3.5107 % ||T1||/||T2|| : 5.2426 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 43 | | 0.689432 | | 3 3 | 1 1 | 53 | | -0.689432 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | 0.056679 | | 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | -0.056679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.196458 Printed all double excitations greater than 0.037474 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.571491 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.571539 15.552358 Converged root to diff. -0.000048 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -458.284810424145917 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6749 % Double Excitation Contribution : 7.3251 % ||T1||/||T2|| : 3.5569 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 | 22 | | 0.948655 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | 0.084914 | | 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | 0.072329 | | 2 1 2 1 | 2 1 1 2 | 44 22 | 968 | -0.072305 | | 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | 0.072329 | | 3 1 3 1 | 2 1 1 2 | 54 22 | 1453 | -0.072305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.192536 Printed all double excitations greater than 0.054130 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8920 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= 0.597591 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5536258712 15.0649262910 2 0.5717945351 15.5593207842 3 0.5962662152 16.2252290724 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -458.302723197428804 @@ 1 2 -458.284554533556957 @@ 1 3 -458.260082853505310 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5203 % Double Excitation Contribution (+/-): 0.2995 % / 1.1802 % ||T1||/||T2|| : 8.1598 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 | 22 | | 0.825556 | | 1 1 | 3 2 | 24 | | -0.202510 | | 2 2 | 1 1 | 43 | | -0.353456 | | 3 3 | 1 1 | 53 | | -0.353456 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | 0.031935 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.030303 | | 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | -0.031483 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.030303 | | 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | -0.031483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.198515 Printed all double excitations greater than 0.024328 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8883 % Double Excitation Contribution (+/-): 0.2653 % / 0.8464 % ||T1||/||T2|| : 9.4316 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 | 22 | | 0.405565 | | 1 1 | 2 2 | 23 | | 0.280809 | | 2 2 | 1 1 | 43 | | 0.537005 | | 2 2 | 2 1 | 44 | | 0.255424 | | 3 3 | 1 1 | 53 | | 0.537005 | | 3 3 | 2 1 | 54 | | 0.255424 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | 0.025389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.198885 Printed all double excitations greater than 0.021087 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0238 % Double Excitation Contribution (+/-): 0.1660 % / 0.8102 % ||T1||/||T2|| : 10.0716 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 43 | | -0.687188 | | 3 3 | 1 1 | 53 | | 0.687188 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 53 43 | (-) 1421 | -0.041526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.199021 Printed all double excitations greater than 0.019761 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= 0.596266 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.553625 15.064894 2 0.571794 15.559312 3 0.596266 16.225232 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 -458.260082742381883 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5203 % Double Excitation Contribution (+/-): 0.2995 % / 1.1802 % ||T1||/||T2|| : 8.1597 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 | 22 | | 0.825575 | | 1 1 | 3 2 | 24 | | -0.202517 | | 2 2 | 1 1 | 43 | | -0.353432 | | 3 3 | 1 1 | 53 | | -0.353432 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | 0.031936 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.030304 | | 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | -0.031483 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.030304 | | 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | -0.031483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.198515 Printed all double excitations greater than 0.024329 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8884 % Double Excitation Contribution (+/-): 0.2653 % / 0.8463 % ||T1||/||T2|| : 9.4318 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 | 22 | | 0.405526 | | 1 1 | 2 2 | 23 | | 0.280808 | | 2 2 | 1 1 | 43 | | 0.537021 | | 2 2 | 2 1 | 44 | | 0.255424 | | 3 3 | 1 1 | 53 | | 0.537021 | | 3 3 | 2 1 | 54 | | 0.255424 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | 0.025390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.198885 Printed all double excitations greater than 0.021087 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0238 % Double Excitation Contribution (+/-): 0.1660 % / 0.8102 % ||T1||/||T2|| : 10.0716 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 43 | | -0.687188 | | 3 3 | 1 1 | 53 | | 0.687188 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 53 43 | (-) 1421 | -0.041526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.199021 Printed all double excitations greater than 0.019761 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= 0.571794 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.553643 15.065384 2 0.571813 15.559835 Converged root to diff. -0.000019 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -458.284535631138681 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0654 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5230 % Double Excitation Contribution (+/-): 0.2989 % / 1.1781 % ||T1||/||T2|| : 8.1673 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 | 22 | | 0.825509 | | 1 1 | 3 2 | 24 | | -0.202466 | | 2 2 | 1 1 | 43 | | -0.353541 | | 3 3 | 1 1 | 53 | | -0.353541 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | 0.031901 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.030253 | | 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | -0.031453 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.030253 | | 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | -0.031453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.198517 Printed all double excitations greater than 0.024306 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8896 % Double Excitation Contribution (+/-): 0.2650 % / 0.8455 % ||T1||/||T2|| : 9.4369 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 | 22 | | 0.405686 | | 1 1 | 2 2 | 23 | | 0.280814 | | 2 2 | 1 1 | 43 | | 0.536969 | | 2 2 | 2 1 | 44 | | 0.255413 | | 3 3 | 1 1 | 53 | | 0.536969 | | 3 3 | 2 1 | 54 | | 0.255413 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | 0.025360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.198886 Printed all double excitations greater than 0.021075 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.553643 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.553657 15.065778 Converged root to diff. -0.000014 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -458.302691908039719 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5250 % Double Excitation Contribution (+/-): 0.2984 % / 1.1766 % ||T1||/||T2|| : 8.1730 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 | 22 | | 0.825537 | | 1 1 | 3 2 | 24 | | -0.202469 | | 2 2 | 1 1 | 43 | | -0.353521 | | 3 3 | 1 1 | 53 | | -0.353521 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | 0.031877 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | 0.030214 | | 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | -0.031430 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | 0.030214 | | 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | -0.031430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.198520 Printed all double excitations greater than 0.024290 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4095 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= 0.621272 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3915428291 10.6544223566 2 0.5098333809 13.8732720120 3 0.6194608785 16.8563879672 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -458.464806239599341 @@ 2 2 -458.346515687728413 @@ 2 3 -458.236888190200432 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8489 % Double Excitation Contribution : 4.1511 % ||T1||/||T2|| : 4.8052 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.965702 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | 0.096584 | | 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | 0.069786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.195805 Printed all double excitations greater than 0.040749 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1271 % Double Excitation Contribution : 3.8729 % ||T1||/||T2|| : 4.9820 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.926182 | | 1 2 | 3 1 | 23 | | -0.220919 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 9 2 2 | 20 30 | 1325 | 0.065838 | | 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | 0.045897 | | 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | 0.062763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.196089 Printed all double excitations greater than 0.039359 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8564 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4655 % Double Excitation Contribution : 4.5345 % ||T1||/||T2|| : 4.5884 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.259998 | | 1 2 | 3 1 | 23 | | 0.912698 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | 0.072916 | | 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | 0.044253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9528 Printed all single excitations greater than 0.195413 Printed all double excitations greater than 0.042589 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= 0.619461 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.391544 10.654443 2 0.509835 13.873311 3 0.619462 16.856417 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -458.236887106022039 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8489 % Double Excitation Contribution : 4.1511 % ||T1||/||T2|| : 4.8052 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.965702 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | 0.096584 | | 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | 0.069786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.195805 Printed all double excitations greater than 0.040749 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1271 % Double Excitation Contribution : 3.8729 % ||T1||/||T2|| : 4.9820 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.926183 | | 1 2 | 3 1 | 23 | | -0.220918 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 9 2 2 | 20 30 | 1325 | 0.065838 | | 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | 0.045897 | | 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | 0.062763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.196089 Printed all double excitations greater than 0.039359 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8564 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4655 % Double Excitation Contribution : 4.5345 % ||T1||/||T2|| : 4.5884 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.259995 | | 1 2 | 3 1 | 23 | | 0.912698 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | 0.072916 | | 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | 0.044253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9528 Printed all single excitations greater than 0.195413 Printed all double excitations greater than 0.042589 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= 0.509835 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.391643 10.657137 2 0.509946 13.876331 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= 0.509946 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.391643 10.657136 2 0.509946 13.876329 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -458.346403342248095 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8771 % Double Excitation Contribution : 4.1229 % ||T1||/||T2|| : 4.8223 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.965853 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | 0.096099 | | 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | 0.069307 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.195834 Printed all double excitations greater than 0.040610 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1434 % Double Excitation Contribution : 3.8566 % ||T1||/||T2|| : 4.9930 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.926288 | | 1 2 | 3 1 | 23 | | -0.220888 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 9 2 2 | 20 30 | 1325 | 0.065578 | | 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | 0.045654 | | 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | 0.062554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.196105 Printed all double excitations greater than 0.039276 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.391643 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.391746 10.659949 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.391746 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.391746 10.659948 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -458.464603166078916 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9042 % Double Excitation Contribution : 4.0958 % ||T1||/||T2|| : 4.8389 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.965995 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | 0.095639 | | 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | 0.068845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.195861 Printed all double excitations greater than 0.040476 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8145 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= 0.601234 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3799121244 10.3379347832 2 0.4720125998 12.8441162045 3 0.5998779732 16.3235100083 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -458.476436944269665 @@ 2 2 -458.384336468894730 @@ 2 3 -458.256471095454799 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8520 % Double Excitation Contribution (+/-): 0.2507 % / 0.8973 % ||T1||/||T2|| : 9.2794 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.966175 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | -0.037369 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (+) 1293 | 0.024600 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | -0.035218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.198849 Printed all double excitations greater than 0.021429 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1260 % Double Excitation Contribution (+/-): 0.1525 % / 0.7215 % ||T1||/||T2|| : 10.6495 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.880457 | | 1 2 | 3 1 | 23 | | -0.344796 | | 1 2 | 5 1 | 25 | | 0.216901 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 1 2 | 5 31 | (-) 1355 | -0.020193 | | 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | -0.028226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.199124 Printed all double excitations greater than 0.018698 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8110 % Double Excitation Contribution (+/-): 0.2226 % / 0.9664 % ||T1||/||T2|| : 9.1161 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.405445 | | 1 2 | 3 1 | 23 | | 0.872055 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | -0.024626 | | 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | -0.023275 | | 1 1 2 1 | 17 10 1 2 | 37 31 | (-) 1387 | -0.025079 | | 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | -0.022386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.198807 Printed all double excitations greater than 0.021808 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= 0.599878 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.379911 10.337917 2 0.472013 12.844122 3 0.599878 16.323499 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 -458.256471487130625 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8520 % Double Excitation Contribution (+/-): 0.2507 % / 0.8973 % ||T1||/||T2|| : 9.2794 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.966175 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | -0.037369 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (+) 1293 | 0.024600 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | -0.035218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.198849 Printed all double excitations greater than 0.021429 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1260 % Double Excitation Contribution (+/-): 0.1525 % / 0.7215 % ||T1||/||T2|| : 10.6495 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.880458 | | 1 2 | 3 1 | 23 | | -0.344796 | | 1 2 | 5 1 | 25 | | 0.216900 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 1 2 | 5 31 | (-) 1355 | -0.020193 | | 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | -0.028226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.199124 Printed all double excitations greater than 0.018698 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8110 % Double Excitation Contribution (+/-): 0.2226 % / 0.9664 % ||T1||/||T2|| : 9.1161 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.405442 | | 1 2 | 3 1 | 23 | | 0.872056 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | -0.024626 | | 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | -0.023275 | | 1 1 2 1 | 17 10 1 2 | 37 31 | (-) 1387 | -0.025079 | | 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | -0.022386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.198807 Printed all double excitations greater than 0.021808 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= 0.472013 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.380010 10.340591 2 0.472115 12.846899 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= 0.472115 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.380010 10.340593 2 0.472115 12.846899 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -458.384234212172657 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8612 % Double Excitation Contribution (+/-): 0.2483 % / 0.8905 % ||T1||/||T2|| : 9.3174 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.966234 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | -0.037145 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (+) 1293 | 0.024373 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | -0.034945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.198858 Printed all double excitations greater than 0.021343 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1300 % Double Excitation Contribution (+/-): 0.1516 % / 0.7184 % ||T1||/||T2|| : 10.6743 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.880514 | | 1 2 | 3 1 | 23 | | -0.344773 | | 1 2 | 5 1 | 25 | | 0.216861 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 1 2 | 5 31 | (-) 1355 | -0.020098 | | 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | -0.028121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.199128 Printed all double excitations greater than 0.018655 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.380010 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.380079 10.342474 Converged root to diff. -0.000069 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -458.476270136382368 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8669 % Double Excitation Contribution (+/-): 0.2467 % / 0.8863 % ||T1||/||T2|| : 9.3412 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.966274 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | -0.037015 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (+) 1293 | 0.024246 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | -0.034792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.198864 Printed all double excitations greater than 0.021289 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4095 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= 0.621272 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3915428291 10.6544223566 2 0.5098333809 13.8732720120 3 0.6194608785 16.8563879672 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -458.464806239599341 @@ 3 2 -458.346515687728356 @@ 3 3 -458.236888190200432 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8489 % Double Excitation Contribution : 4.1511 % ||T1||/||T2|| : 4.8052 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.965702 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | 0.069786 | | 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | 0.096584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.195805 Printed all double excitations greater than 0.040749 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1271 % Double Excitation Contribution : 3.8729 % ||T1||/||T2|| : 4.9820 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.926182 | | 1 3 | 3 1 | 27 | | -0.220919 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | 0.045897 | | 1 1 3 1 | 19 14 1 2 | 43 35 | 1573 | 0.065838 | | 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | 0.062763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.196089 Printed all double excitations greater than 0.039359 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8564 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4655 % Double Excitation Contribution : 4.5345 % ||T1||/||T2|| : 4.5884 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.259998 | | 1 3 | 3 1 | 27 | | 0.912698 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | 0.044253 | | 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | 0.072916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9528 Printed all single excitations greater than 0.195413 Printed all double excitations greater than 0.042589 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= 0.619461 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.391544 10.654443 2 0.509835 13.873311 3 0.619462 16.856417 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -458.236887106022039 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8489 % Double Excitation Contribution : 4.1511 % ||T1||/||T2|| : 4.8052 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.965702 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | 0.069786 | | 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | 0.096584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.195805 Printed all double excitations greater than 0.040749 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1271 % Double Excitation Contribution : 3.8729 % ||T1||/||T2|| : 4.9820 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.926183 | | 1 3 | 3 1 | 27 | | -0.220918 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | 0.045897 | | 1 1 3 1 | 19 14 1 2 | 43 35 | 1573 | 0.065838 | | 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | 0.062763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.196089 Printed all double excitations greater than 0.039359 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8564 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4655 % Double Excitation Contribution : 4.5345 % ||T1||/||T2|| : 4.5884 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.259995 | | 1 3 | 3 1 | 27 | | 0.912698 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | 0.044253 | | 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | 0.072916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9528 Printed all single excitations greater than 0.195413 Printed all double excitations greater than 0.042589 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= 0.509835 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.391643 10.657137 2 0.509946 13.876331 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= 0.509946 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.391643 10.657136 2 0.509946 13.876329 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -458.346403342248095 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8771 % Double Excitation Contribution : 4.1229 % ||T1||/||T2|| : 4.8223 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.965853 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | 0.069307 | | 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | 0.096099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.195834 Printed all double excitations greater than 0.040610 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1434 % Double Excitation Contribution : 3.8566 % ||T1||/||T2|| : 4.9930 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.926288 | | 1 3 | 3 1 | 27 | | -0.220888 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | 0.045654 | | 1 1 3 1 | 19 14 1 2 | 43 35 | 1573 | 0.065578 | | 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | 0.062554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.196105 Printed all double excitations greater than 0.039276 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.391643 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.391746 10.659949 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.391746 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.391746 10.659948 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -458.464603166078916 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9042 % Double Excitation Contribution : 4.0958 % ||T1||/||T2|| : 4.8389 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.965995 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | 0.068845 | | 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | 0.095639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.195861 Printed all double excitations greater than 0.040476 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8145 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= 0.601234 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3799121244 10.3379347832 2 0.4720125998 12.8441162045 3 0.5998779732 16.3235100083 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -458.476436944269665 @@ 3 2 -458.384336468894730 @@ 3 3 -458.256471095454799 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8520 % Double Excitation Contribution (+/-): 0.2507 % / 0.8973 % ||T1||/||T2|| : 9.2794 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.966175 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | -0.035218 | | 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | -0.037369 | | 2 1 3 2 | 1 10 1 1 | 19 30 | (+) 3621 | -0.024600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.198849 Printed all double excitations greater than 0.021429 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1260 % Double Excitation Contribution (+/-): 0.1525 % / 0.7215 % ||T1||/||T2|| : 10.6495 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.880457 | | 1 3 | 3 1 | 27 | | -0.344796 | | 1 3 | 5 1 | 29 | | 0.216901 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | (-) 1593 | -0.020193 | | 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | -0.028226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.199124 Printed all double excitations greater than 0.018698 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8110 % Double Excitation Contribution (+/-): 0.2226 % / 0.9664 % ||T1||/||T2|| : 9.1161 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.405445 | | 1 3 | 3 1 | 27 | | 0.872055 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 16 2 2 | 15 37 | (-) 1635 | -0.025079 | | 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | -0.023275 | | 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | -0.022386 | | 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | -0.024626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.198807 Printed all double excitations greater than 0.021808 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= 0.599878 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.379911 10.337917 2 0.472013 12.844122 3 0.599878 16.323499 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 -458.256471487130625 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8520 % Double Excitation Contribution (+/-): 0.2507 % / 0.8973 % ||T1||/||T2|| : 9.2794 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.966175 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | -0.035218 | | 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | -0.037369 | | 2 1 3 2 | 1 10 1 1 | 19 30 | (+) 3621 | -0.024600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.198849 Printed all double excitations greater than 0.021429 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1260 % Double Excitation Contribution (+/-): 0.1525 % / 0.7215 % ||T1||/||T2|| : 10.6495 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.880458 | | 1 3 | 3 1 | 27 | | -0.344796 | | 1 3 | 5 1 | 29 | | 0.216900 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | (-) 1593 | -0.020193 | | 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | -0.028226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.199124 Printed all double excitations greater than 0.018698 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8110 % Double Excitation Contribution (+/-): 0.2226 % / 0.9664 % ||T1||/||T2|| : 9.1161 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.405442 | | 1 3 | 3 1 | 27 | | 0.872056 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 16 2 2 | 15 37 | (-) 1635 | -0.025079 | | 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | -0.023275 | | 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | -0.022386 | | 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | -0.024626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.198807 Printed all double excitations greater than 0.021808 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= 0.472013 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.380010 10.340591 2 0.472115 12.846899 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= 0.472115 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.380010 10.340593 2 0.472115 12.846899 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -458.384234212172657 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8612 % Double Excitation Contribution (+/-): 0.2483 % / 0.8905 % ||T1||/||T2|| : 9.3174 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.966234 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | -0.034945 | | 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | -0.037145 | | 2 1 3 2 | 1 10 1 1 | 19 30 | (+) 3621 | -0.024373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.198858 Printed all double excitations greater than 0.021343 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1300 % Double Excitation Contribution (+/-): 0.1516 % / 0.7184 % ||T1||/||T2|| : 10.6743 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.880514 | | 1 3 | 3 1 | 27 | | -0.344773 | | 1 3 | 5 1 | 29 | | 0.216861 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | (-) 1593 | -0.020098 | | 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | -0.028121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.199128 Printed all double excitations greater than 0.018655 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.380010 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.380079 10.342474 Converged root to diff. -0.000069 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -458.476270136382368 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8669 % Double Excitation Contribution (+/-): 0.2467 % / 0.8863 % ||T1||/||T2|| : 9.3412 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.966274 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | -0.034792 | | 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | -0.037015 | | 2 1 3 2 | 1 10 1 1 | 19 30 | (+) 3621 | -0.024246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.198864 Printed all double excitations greater than 0.021289 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3789 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= 0.685588 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6136846645 16.6992091882 2 0.6161305571 16.7657653122 3 0.6848779770 18.6364777683 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -458.242664404220704 @@ 4 2 -458.240218511592730 @@ 4 3 -458.171471091702870 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7054 % Double Excitation Contribution : 4.2946 % ||T1||/||T2|| : 4.7207 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.686627 | | 3 2 | 1 1 | 9 | | 0.686627 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.060792 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.052360 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.052360 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.060792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.195658 Printed all double excitations greater than 0.041447 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9558 % Double Excitation Contribution : 4.0442 % ||T1||/||T2|| : 4.8710 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | -0.682870 | | 3 2 | 1 1 | 9 | | 0.682870 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.049358 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.049358 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.049358 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.049358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.195914 Printed all double excitations greater than 0.040220 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.6365 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1394 % Double Excitation Contribution : 3.8606 % ||T1||/||T2|| : 4.9902 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 20 | | 0.684559 | | 3 2 | 2 1 | 10 | | -0.684559 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.009893 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 46 | -0.009893 | | 3 2 1 1 | 2 2 2 1 | 12 2 | 57 | -0.009560 | | 3 2 1 1 | 2 2 1 2 | 2 12 | 497 | 0.009560 | | 4 2 2 1 | 2 2 1 1 | 22 2 | 67 | 0.011319 | | 4 2 2 1 | 3 2 1 1 | 23 2 | 68 | -0.011506 | | 4 2 2 1 | 4 2 1 1 | 24 2 | 69 | 0.033069 | | 4 2 2 1 | 2 2 1 2 | 22 12 | 517 | -0.015706 | | 4 2 2 1 | 3 2 1 2 | 23 12 | 518 | 0.020103 | | 4 2 2 1 | 4 2 1 2 | 24 12 | 519 | -0.031944 | | 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | 0.014476 | | 1 2 3 1 | 6 2 1 1 | 30 2 | 75 | 0.009752 | | 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | -0.033069 | | 1 2 3 1 | 19 2 1 1 | 43 2 | 88 | 0.009752 | | 1 2 3 1 | 1 2 1 2 | 25 12 | 520 | -0.010463 | | 1 2 3 1 | 7 2 1 2 | 31 12 | 526 | -0.019037 | | 1 2 3 1 | 18 2 1 2 | 42 12 | 537 | 0.031944 | | 1 2 3 1 | 20 2 1 2 | 44 12 | 539 | 0.019037 | | 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | 0.033069 | | 3 1 1 2 | 2 1 2 1 | 12 21 | 912 | -0.031944 | | 3 1 1 2 | 2 2 1 1 | 2 22 | 947 | -0.009752 | | 3 1 1 2 | 2 3 2 1 | 12 23 | 1002 | -0.019037 | | 3 1 1 2 | 2 6 1 1 | 2 26 | 1127 | -0.011319 | | 3 1 1 2 | 2 6 2 1 | 12 26 | 1137 | 0.015706 | | 3 1 1 2 | 2 7 1 1 | 2 27 | 1172 | 0.011506 | | 3 1 1 2 | 2 7 2 1 | 12 27 | 1182 | -0.020103 | | 3 1 1 2 | 2 8 1 1 | 2 28 | 1217 | 0.033069 | | 3 1 1 2 | 2 8 2 1 | 12 28 | 1227 | -0.031944 | | 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | -0.014476 | | 3 1 1 2 | 2 9 2 1 | 12 29 | 1272 | 0.010463 | | 3 1 1 2 | 2 14 1 1 | 2 34 | 1487 | 0.009752 | | 3 1 1 2 | 2 15 2 1 | 12 35 | 1542 | -0.019037 | | 4 1 2 2 | 1 1 1 1 | 21 21 | 921 | -0.014185 | | 4 1 2 2 | 3 1 1 1 | 23 21 | 923 | 0.016027 | | 4 1 2 2 | 4 5 1 1 | 24 25 | 1104 | -0.014185 | | 4 1 2 2 | 4 7 1 1 | 24 27 | 1194 | 0.016027 | | 4 1 2 2 | 1 8 1 1 | 21 28 | 1236 | -0.014185 | | 4 1 2 2 | 3 8 1 1 | 23 28 | 1238 | 0.016027 | | 4 1 2 2 | 4 11 1 1 | 24 31 | 1374 | 0.015437 | | 1 1 3 2 | 3 1 1 1 | 27 21 | 927 | 0.015437 | | 1 1 3 2 | 18 5 1 1 | 42 25 | 1122 | 0.014185 | | 1 1 3 2 | 18 7 1 1 | 42 27 | 1212 | -0.016027 | | 1 1 3 2 | 3 8 1 1 | 27 28 | 1242 | 0.015437 | | 1 1 3 2 | 18 11 1 1 | 42 31 | 1392 | -0.015437 | | 4 1 1 1 | 2 16 2 1 | 6 16 | 2451 | 0.011718 | | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.011938 | | 4 1 1 1 | 4 20 2 1 | 8 20 | 2565 | 0.017989 | | 4 1 1 1 | 2 21 1 1 | 2 21 | 2587 | 0.022091 | | 4 1 1 1 | 3 21 1 1 | 3 21 | 2588 | 0.012561 | | 4 1 1 1 | 2 1 1 2 | 2 22 | 2615 | -0.011718 | | 4 1 1 1 | 2 3 1 2 | 2 24 | 2671 | 0.010646 | | 4 1 1 1 | 2 4 1 2 | 2 25 | 2699 | 0.022255 | | 4 1 1 1 | 3 8 1 2 | 3 29 | 2812 | 0.008774 | | 3 1 2 1 | 8 2 1 1 | 16 2 | 2069 | 0.022091 | | 3 1 2 1 | 4 11 1 1 | 12 11 | 2317 | -0.024794 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.011938 | | 3 1 2 1 | 5 1 1 2 | 13 22 | 2626 | -0.023710 | | 3 1 2 1 | 7 1 1 2 | 15 22 | 2628 | 0.017744 | | 3 1 2 1 | 10 1 1 2 | 18 22 | 2631 | -0.018426 | | 3 1 2 1 | 5 8 1 2 | 13 29 | 2822 | 0.011061 | | 3 1 2 1 | 8 8 1 2 | 16 29 | 2825 | 0.008080 | | 3 1 2 1 | 2 10 1 2 | 10 31 | 2875 | -0.018426 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.011938 | | 2 1 3 1 | 8 2 1 1 | 26 2 | 2079 | -0.022091 | | 2 1 3 1 | 4 11 1 1 | 22 11 | 2327 | 0.024794 | | 2 1 3 1 | 6 15 1 1 | 24 15 | 2441 | -0.011718 | | 2 1 3 1 | 3 21 1 1 | 21 21 | 2606 | -0.014931 | | 2 1 3 1 | 4 21 1 1 | 22 21 | 2607 | 0.011229 | | 2 1 3 1 | 5 21 1 1 | 23 21 | 2608 | -0.024794 | | 2 1 3 1 | 6 21 1 1 | 24 21 | 2609 | -0.009345 | | 2 1 3 1 | 7 21 1 1 | 25 21 | 2610 | 0.010279 | | 2 1 3 1 | 1 1 1 2 | 19 22 | 2632 | -0.009792 | | 2 1 3 1 | 10 1 1 2 | 28 22 | 2641 | 0.018426 | | 2 1 3 1 | 9 2 1 2 | 27 23 | 2668 | 0.008469 | | 2 1 3 1 | 10 2 1 2 | 28 23 | 2669 | -0.009890 | | 2 1 3 1 | 2 3 1 2 | 20 24 | 2689 | 0.012211 | | 2 1 3 1 | 2 10 1 2 | 20 31 | 2885 | 0.018426 | | 2 1 3 1 | 6 11 1 2 | 24 32 | 2917 | 0.008682 | | 2 1 3 1 | 8 12 1 2 | 26 33 | 2947 | -0.011571 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.011938 | | 2 1 3 1 | 4 21 1 2 | 22 42 | 3195 | -0.017989 | | 4 2 1 2 | 2 1 2 1 | 6 43 | 3207 | 0.022091 | | 4 2 1 2 | 3 1 2 1 | 7 43 | 3208 | -0.012561 | | 4 2 1 2 | 1 2 1 1 | 1 44 | 3230 | -0.010279 | | 4 2 1 2 | 2 2 2 1 | 6 44 | 3235 | -0.011718 | | 4 2 1 2 | 1 3 1 1 | 1 45 | 3258 | -0.017744 | | 4 2 1 2 | 4 3 1 1 | 4 45 | 3261 | 0.018426 | | 4 2 1 2 | 1 3 2 1 | 5 45 | 3262 | 0.009792 | | 4 2 1 2 | 3 4 1 1 | 3 46 | 3288 | -0.008469 | | 4 2 1 2 | 4 4 1 1 | 4 46 | 3289 | 0.009890 | | 4 2 1 2 | 2 4 2 1 | 6 46 | 3291 | -0.010646 | | 4 2 1 2 | 2 5 2 1 | 6 47 | 3319 | -0.012211 | | 4 2 1 2 | 3 9 2 1 | 7 51 | 3432 | -0.011061 | | 3 2 2 2 | 2 9 1 1 | 10 51 | 3435 | -0.008080 | | 3 2 2 2 | 9 9 1 1 | 17 51 | 3442 | -0.008774 | | 2 2 3 2 | 7 1 1 1 | 25 43 | 3226 | 0.014931 | | 2 2 3 2 | 8 1 1 1 | 26 43 | 3227 | -0.011229 | | 2 2 3 2 | 9 1 1 1 | 27 43 | 3228 | -0.024794 | | 2 2 3 2 | 10 1 1 1 | 28 43 | 3229 | 0.009345 | | 2 2 3 2 | 4 2 1 1 | 22 44 | 3251 | -0.018426 | | 2 2 3 2 | 9 2 1 1 | 27 44 | 3256 | 0.023710 | | 2 2 3 2 | 6 4 1 1 | 24 46 | 3309 | -0.022255 | | 3 3 2 3 | 6 1 1 1 | 14 53 | 3495 | -0.018426 | | 2 3 3 3 | 6 1 1 1 | 24 53 | 3505 | 0.018426 | | 2 3 3 3 | 10 2 1 1 | 28 54 | 3537 | -0.008682 | | 2 3 3 3 | 2 3 1 1 | 20 55 | 3557 | 0.011571 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.196101 Printed all double excitations greater than 0.007859 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= 0.684878 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.613685 16.699226 2 0.616131 16.765778 3 0.684879 18.636493 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -458.171470543431610 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7054 % Double Excitation Contribution : 4.2946 % ||T1||/||T2|| : 4.7207 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.686627 | | 3 2 | 1 1 | 9 | | 0.686627 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.060792 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.052360 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.052360 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.060792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.195658 Printed all double excitations greater than 0.041447 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9558 % Double Excitation Contribution : 4.0442 % ||T1||/||T2|| : 4.8710 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | -0.682870 | | 3 2 | 1 1 | 9 | | 0.682870 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.049358 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.049358 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.049358 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.049358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.195914 Printed all double excitations greater than 0.040220 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.6365 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1394 % Double Excitation Contribution : 3.8606 % ||T1||/||T2|| : 4.9902 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 20 | | 0.684559 | | 3 2 | 2 1 | 10 | | -0.684559 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.009893 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 46 | -0.009893 | | 3 2 1 1 | 2 2 2 1 | 12 2 | 57 | -0.009560 | | 3 2 1 1 | 2 2 1 2 | 2 12 | 497 | 0.009560 | | 4 2 2 1 | 2 2 1 1 | 22 2 | 67 | 0.011319 | | 4 2 2 1 | 3 2 1 1 | 23 2 | 68 | -0.011506 | | 4 2 2 1 | 4 2 1 1 | 24 2 | 69 | 0.033069 | | 4 2 2 1 | 2 2 1 2 | 22 12 | 517 | -0.015706 | | 4 2 2 1 | 3 2 1 2 | 23 12 | 518 | 0.020103 | | 4 2 2 1 | 4 2 1 2 | 24 12 | 519 | -0.031944 | | 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | 0.014476 | | 1 2 3 1 | 6 2 1 1 | 30 2 | 75 | 0.009752 | | 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | -0.033069 | | 1 2 3 1 | 19 2 1 1 | 43 2 | 88 | 0.009752 | | 1 2 3 1 | 1 2 1 2 | 25 12 | 520 | -0.010463 | | 1 2 3 1 | 7 2 1 2 | 31 12 | 526 | -0.019037 | | 1 2 3 1 | 18 2 1 2 | 42 12 | 537 | 0.031944 | | 1 2 3 1 | 20 2 1 2 | 44 12 | 539 | 0.019037 | | 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | 0.033069 | | 3 1 1 2 | 2 1 2 1 | 12 21 | 912 | -0.031944 | | 3 1 1 2 | 2 2 1 1 | 2 22 | 947 | -0.009752 | | 3 1 1 2 | 2 3 2 1 | 12 23 | 1002 | -0.019037 | | 3 1 1 2 | 2 6 1 1 | 2 26 | 1127 | -0.011319 | | 3 1 1 2 | 2 6 2 1 | 12 26 | 1137 | 0.015706 | | 3 1 1 2 | 2 7 1 1 | 2 27 | 1172 | 0.011506 | | 3 1 1 2 | 2 7 2 1 | 12 27 | 1182 | -0.020103 | | 3 1 1 2 | 2 8 1 1 | 2 28 | 1217 | 0.033069 | | 3 1 1 2 | 2 8 2 1 | 12 28 | 1227 | -0.031944 | | 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | -0.014476 | | 3 1 1 2 | 2 9 2 1 | 12 29 | 1272 | 0.010463 | | 3 1 1 2 | 2 14 1 1 | 2 34 | 1487 | 0.009752 | | 3 1 1 2 | 2 15 2 1 | 12 35 | 1542 | -0.019037 | | 4 1 2 2 | 1 1 1 1 | 21 21 | 921 | -0.014185 | | 4 1 2 2 | 3 1 1 1 | 23 21 | 923 | 0.016027 | | 4 1 2 2 | 4 5 1 1 | 24 25 | 1104 | -0.014185 | | 4 1 2 2 | 4 7 1 1 | 24 27 | 1194 | 0.016027 | | 4 1 2 2 | 1 8 1 1 | 21 28 | 1236 | -0.014185 | | 4 1 2 2 | 3 8 1 1 | 23 28 | 1238 | 0.016027 | | 4 1 2 2 | 4 11 1 1 | 24 31 | 1374 | 0.015437 | | 1 1 3 2 | 3 1 1 1 | 27 21 | 927 | 0.015437 | | 1 1 3 2 | 18 5 1 1 | 42 25 | 1122 | 0.014185 | | 1 1 3 2 | 18 7 1 1 | 42 27 | 1212 | -0.016027 | | 1 1 3 2 | 3 8 1 1 | 27 28 | 1242 | 0.015437 | | 1 1 3 2 | 18 11 1 1 | 42 31 | 1392 | -0.015437 | | 4 1 1 1 | 2 16 2 1 | 6 16 | 2451 | 0.011718 | | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.011938 | | 4 1 1 1 | 4 20 2 1 | 8 20 | 2565 | 0.017989 | | 4 1 1 1 | 2 21 1 1 | 2 21 | 2587 | 0.022091 | | 4 1 1 1 | 3 21 1 1 | 3 21 | 2588 | 0.012561 | | 4 1 1 1 | 2 1 1 2 | 2 22 | 2615 | -0.011718 | | 4 1 1 1 | 2 3 1 2 | 2 24 | 2671 | 0.010646 | | 4 1 1 1 | 2 4 1 2 | 2 25 | 2699 | 0.022255 | | 4 1 1 1 | 3 8 1 2 | 3 29 | 2812 | 0.008774 | | 3 1 2 1 | 8 2 1 1 | 16 2 | 2069 | 0.022091 | | 3 1 2 1 | 4 11 1 1 | 12 11 | 2317 | -0.024794 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.011938 | | 3 1 2 1 | 5 1 1 2 | 13 22 | 2626 | -0.023710 | | 3 1 2 1 | 7 1 1 2 | 15 22 | 2628 | 0.017744 | | 3 1 2 1 | 10 1 1 2 | 18 22 | 2631 | -0.018426 | | 3 1 2 1 | 5 8 1 2 | 13 29 | 2822 | 0.011061 | | 3 1 2 1 | 8 8 1 2 | 16 29 | 2825 | 0.008080 | | 3 1 2 1 | 2 10 1 2 | 10 31 | 2875 | -0.018426 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.011938 | | 2 1 3 1 | 8 2 1 1 | 26 2 | 2079 | -0.022091 | | 2 1 3 1 | 4 11 1 1 | 22 11 | 2327 | 0.024794 | | 2 1 3 1 | 6 15 1 1 | 24 15 | 2441 | -0.011718 | | 2 1 3 1 | 3 21 1 1 | 21 21 | 2606 | -0.014931 | | 2 1 3 1 | 4 21 1 1 | 22 21 | 2607 | 0.011229 | | 2 1 3 1 | 5 21 1 1 | 23 21 | 2608 | -0.024794 | | 2 1 3 1 | 6 21 1 1 | 24 21 | 2609 | -0.009345 | | 2 1 3 1 | 7 21 1 1 | 25 21 | 2610 | 0.010279 | | 2 1 3 1 | 1 1 1 2 | 19 22 | 2632 | -0.009792 | | 2 1 3 1 | 10 1 1 2 | 28 22 | 2641 | 0.018426 | | 2 1 3 1 | 9 2 1 2 | 27 23 | 2668 | 0.008469 | | 2 1 3 1 | 10 2 1 2 | 28 23 | 2669 | -0.009890 | | 2 1 3 1 | 2 3 1 2 | 20 24 | 2689 | 0.012211 | | 2 1 3 1 | 2 10 1 2 | 20 31 | 2885 | 0.018426 | | 2 1 3 1 | 6 11 1 2 | 24 32 | 2917 | 0.008682 | | 2 1 3 1 | 8 12 1 2 | 26 33 | 2947 | -0.011571 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.011938 | | 2 1 3 1 | 4 21 1 2 | 22 42 | 3195 | -0.017989 | | 4 2 1 2 | 2 1 2 1 | 6 43 | 3207 | 0.022091 | | 4 2 1 2 | 3 1 2 1 | 7 43 | 3208 | -0.012561 | | 4 2 1 2 | 1 2 1 1 | 1 44 | 3230 | -0.010279 | | 4 2 1 2 | 2 2 2 1 | 6 44 | 3235 | -0.011718 | | 4 2 1 2 | 1 3 1 1 | 1 45 | 3258 | -0.017744 | | 4 2 1 2 | 4 3 1 1 | 4 45 | 3261 | 0.018426 | | 4 2 1 2 | 1 3 2 1 | 5 45 | 3262 | 0.009792 | | 4 2 1 2 | 3 4 1 1 | 3 46 | 3288 | -0.008469 | | 4 2 1 2 | 4 4 1 1 | 4 46 | 3289 | 0.009890 | | 4 2 1 2 | 2 4 2 1 | 6 46 | 3291 | -0.010646 | | 4 2 1 2 | 2 5 2 1 | 6 47 | 3319 | -0.012211 | | 4 2 1 2 | 3 9 2 1 | 7 51 | 3432 | -0.011061 | | 3 2 2 2 | 2 9 1 1 | 10 51 | 3435 | -0.008080 | | 3 2 2 2 | 9 9 1 1 | 17 51 | 3442 | -0.008774 | | 2 2 3 2 | 7 1 1 1 | 25 43 | 3226 | 0.014931 | | 2 2 3 2 | 8 1 1 1 | 26 43 | 3227 | -0.011229 | | 2 2 3 2 | 9 1 1 1 | 27 43 | 3228 | -0.024794 | | 2 2 3 2 | 10 1 1 1 | 28 43 | 3229 | 0.009345 | | 2 2 3 2 | 4 2 1 1 | 22 44 | 3251 | -0.018426 | | 2 2 3 2 | 9 2 1 1 | 27 44 | 3256 | 0.023710 | | 2 2 3 2 | 6 4 1 1 | 24 46 | 3309 | -0.022255 | | 3 3 2 3 | 6 1 1 1 | 14 53 | 3495 | -0.018426 | | 2 3 3 3 | 6 1 1 1 | 24 53 | 3505 | 0.018426 | | 2 3 3 3 | 10 2 1 1 | 28 54 | 3537 | -0.008682 | | 2 3 3 3 | 2 3 1 1 | 20 55 | 3557 | 0.011571 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.196101 Printed all double excitations greater than 0.007859 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= 0.616131 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.613761 16.701299 2 0.616193 16.767474 Converged root to diff. -0.000062 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -458.240155735660608 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7013 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7211 % Double Excitation Contribution : 4.2789 % ||T1||/||T2|| : 4.7297 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.686685 | | 3 2 | 1 1 | 9 | | 0.686685 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.060685 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.052223 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.052223 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.060685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.195674 Printed all double excitations greater than 0.041371 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9685 % Double Excitation Contribution : 4.0315 % ||T1||/||T2|| : 4.8790 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | -0.682918 | | 3 2 | 1 1 | 9 | | 0.682918 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.049234 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.049234 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.049234 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.049234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.195927 Printed all double excitations greater than 0.040157 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.613761 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.613763 16.701353 Converged root to diff. -0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -458.242585629690154 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7211 % Double Excitation Contribution : 4.2789 % ||T1||/||T2|| : 4.7297 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.686685 | | 3 2 | 1 1 | 9 | | 0.686685 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.060685 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.052223 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | 0.052223 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | 0.060685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.195674 Printed all double excitations greater than 0.041371 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7550 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= 0.654846 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5962174904 16.2239032043 2 0.6176306766 16.8065856407 3 0.6546416073 17.8137042961 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -458.260131578261849 @@ 4 2 -458.238718392078056 @@ 4 3 -458.201707461371655 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0212 % Double Excitation Contribution (+/-): 0.1664 % / 0.8124 % ||T1||/||T2|| : 10.0581 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.687177 | | 3 2 | 1 1 | 9 | | 0.687177 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.022909 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.022909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.199019 Printed all double excitations greater than 0.019787 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7430 % Double Excitation Contribution (+/-): 0.1881 % / 1.0689 % ||T1||/||T2|| : 8.8632 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.694943 | | 3 2 | 1 1 | 9 | | -0.694943 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.028967 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.028967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198739 Printed all double excitations greater than 0.022423 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2172 % Double Excitation Contribution (+/-): 0.1173 % / 0.6655 % ||T1||/||T2|| : 11.2583 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 20 | | 0.685894 | | 3 2 | 2 1 | 10 | | 0.685894 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.005110 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 46 | -0.005110 | | 3 2 1 1 | 2 2 2 1 | 12 2 | (-) 57 | -0.005489 | | 3 2 1 1 | 2 2 1 2 | 2 12 | (-) 497 | 0.005489 | | 4 2 2 1 | 2 2 1 1 | 22 2 | (-) 67 | 0.006488 | | 4 2 2 1 | 3 2 1 1 | 23 2 | (-) 68 | -0.004020 | | 4 2 2 1 | 4 2 1 1 | 24 2 | (-) 69 | 0.007078 | | 4 2 2 1 | 1 2 1 2 | 21 12 | (-) 516 | 0.004048 | | 4 2 2 1 | 2 2 1 2 | 22 12 | (-) 517 | -0.004615 | | 4 2 2 1 | 3 2 1 2 | 23 12 | (-) 518 | -0.004445 | | 4 2 2 1 | 4 2 1 2 | 24 12 | (-) 519 | -0.004985 | | 1 2 3 1 | 3 2 1 1 | 27 2 | (-) 72 | -0.004151 | | 1 2 3 1 | 18 2 1 1 | 42 2 | (+) 87 | 0.004204 | | 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | -0.016363 | | 1 2 3 1 | 19 2 1 1 | 43 2 | (-) 88 | 0.004811 | | 1 2 3 1 | 3 2 1 2 | 27 12 | (-) 522 | -0.004323 | | 1 2 3 1 | 7 2 1 2 | 31 12 | (-) 526 | 0.003722 | | 1 2 3 1 | 18 2 1 2 | 42 12 | (+) 537 | -0.004639 | | 1 2 3 1 | 18 2 1 2 | 42 12 | (-) 537 | 0.014577 | | 1 2 3 1 | 20 2 1 2 | 44 12 | (-) 539 | 0.008781 | | 3 1 1 2 | 2 1 1 1 | 2 21 | (+) 902 | 0.004204 | | 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | 0.016363 | | 3 1 1 2 | 2 1 2 1 | 12 21 | (+) 912 | -0.004639 | | 3 1 1 2 | 2 1 2 1 | 12 21 | (-) 912 | -0.014577 | | 3 1 1 2 | 2 2 1 1 | 2 22 | (-) 947 | -0.004811 | | 3 1 1 2 | 2 3 2 1 | 12 23 | (-) 1002 | -0.008781 | | 3 1 1 2 | 2 5 2 1 | 12 25 | (-) 1092 | -0.004048 | | 3 1 1 2 | 2 6 1 1 | 2 26 | (-) 1127 | -0.006488 | | 3 1 1 2 | 2 6 2 1 | 12 26 | (-) 1137 | 0.004615 | | 3 1 1 2 | 2 7 1 1 | 2 27 | (-) 1172 | 0.004020 | | 3 1 1 2 | 2 7 2 1 | 12 27 | (-) 1182 | 0.004445 | | 3 1 1 2 | 2 8 1 1 | 2 28 | (-) 1217 | 0.007078 | | 3 1 1 2 | 2 8 2 1 | 12 28 | (-) 1227 | -0.004985 | | 3 1 1 2 | 2 11 1 1 | 2 31 | (-) 1352 | 0.004151 | | 3 1 1 2 | 2 11 2 1 | 12 31 | (-) 1362 | 0.004323 | | 3 1 1 2 | 2 15 2 1 | 12 35 | (-) 1542 | 0.003722 | | 4 1 2 2 | 4 3 1 1 | 24 23 | (-) 1014 | 0.004796 | | 4 1 2 2 | 4 5 1 1 | 24 25 | (-) 1104 | 0.008048 | | 4 1 2 2 | 4 7 1 1 | 24 27 | (-) 1194 | -0.008436 | | 4 1 2 2 | 1 8 1 1 | 21 28 | (+) 1236 | 0.006546 | | 4 1 2 2 | 1 8 1 1 | 21 28 | (-) 1236 | 0.008048 | | 4 1 2 2 | 2 8 1 1 | 22 28 | (+) 1237 | 0.004481 | | 4 1 2 2 | 3 8 1 1 | 23 28 | (+) 1238 | -0.007555 | | 4 1 2 2 | 3 8 1 1 | 23 28 | (-) 1238 | -0.008436 | | 4 1 2 2 | 4 11 1 1 | 24 31 | (+) 1374 | 0.005127 | | 4 1 2 2 | 4 11 1 1 | 24 31 | (-) 1374 | -0.007813 | | 4 1 2 2 | 4 12 1 1 | 24 32 | (-) 1419 | -0.003820 | | 4 1 2 2 | 2 15 1 1 | 22 35 | (+) 1552 | 0.003733 | | 4 1 2 2 | 3 15 1 1 | 23 35 | (+) 1553 | -0.004346 | | 4 1 2 2 | 4 15 1 1 | 24 35 | (-) 1554 | -0.004082 | | 4 1 2 2 | 4 16 1 1 | 24 36 | (-) 1599 | -0.003831 | | 1 1 3 2 | 7 1 1 1 | 31 21 | (-) 931 | 0.005244 | | 1 1 3 2 | 20 1 1 1 | 44 21 | (-) 944 | 0.003635 | | 1 1 3 2 | 18 3 1 1 | 42 23 | (-) 1032 | -0.003635 | | 1 1 3 2 | 3 8 1 1 | 27 28 | (-) 1242 | -0.007813 | | 1 1 3 2 | 4 8 1 1 | 28 28 | (-) 1243 | -0.003820 | | 1 1 3 2 | 7 8 1 1 | 31 28 | (-) 1246 | 0.004082 | | 1 1 3 2 | 8 8 1 1 | 32 28 | (-) 1247 | -0.003831 | | 1 1 3 2 | 20 8 1 1 | 44 28 | (-) 1259 | 0.004796 | | 1 1 3 2 | 1 15 1 1 | 25 35 | (+) 1555 | 0.003773 | | 1 1 3 2 | 18 15 1 1 | 42 35 | (-) 1572 | 0.005244 | | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.006207 | | 4 1 1 1 | 4 20 2 1 | 8 20 | (-) 2565 | 0.004609 | | 4 1 1 1 | 1 21 1 1 | 1 21 | (-) 2586 | -0.003599 | | 4 1 1 1 | 2 21 1 1 | 2 21 | (+) 2587 | 0.005971 | | 4 1 1 1 | 2 21 1 1 | 2 21 | (-) 2587 | 0.011476 | | 4 1 1 1 | 3 21 1 1 | 3 21 | (-) 2588 | 0.006304 | | 4 1 1 1 | 4 21 2 1 | 8 21 | (-) 2593 | 0.003925 | | 4 1 1 1 | 2 1 1 2 | 2 22 | (-) 2615 | -0.006064 | | 4 1 1 1 | 2 3 1 2 | 2 24 | (-) 2671 | 0.005328 | | 4 1 1 1 | 2 4 1 2 | 2 25 | (-) 2699 | 0.008399 | | 3 1 2 1 | 7 19 1 1 | 15 19 | (-) 2544 | 0.004330 | | 3 1 2 1 | 9 20 1 1 | 17 20 | (-) 2574 | 0.006196 | | 3 1 2 1 | 10 20 1 1 | 18 20 | (+) 2575 | -0.004095 | | 3 1 2 1 | 10 20 1 1 | 18 20 | (-) 2575 | 0.007858 | | 3 1 2 1 | 5 1 1 2 | 13 22 | (-) 2626 | -0.013314 | | 3 1 2 1 | 7 1 1 2 | 15 22 | (-) 2628 | 0.005733 | | 3 1 2 1 | 10 1 1 2 | 18 22 | (-) 2631 | -0.005828 | | 3 1 2 1 | 4 7 1 2 | 12 28 | (-) 2793 | 0.003969 | | 3 1 2 1 | 9 7 1 2 | 17 28 | (-) 2798 | -0.003790 | | 3 1 2 1 | 5 8 1 2 | 13 29 | (-) 2822 | 0.005609 | | 3 1 2 1 | 8 8 1 2 | 16 29 | (-) 2825 | 0.004111 | | 3 1 2 1 | 3 21 1 2 | 11 42 | (-) 3184 | 0.006196 | | 3 1 2 1 | 4 21 1 2 | 12 42 | (-) 3185 | 0.007858 | | 2 1 3 1 | 10 20 1 1 | 28 20 | (-) 2585 | 0.003638 | | 2 1 3 1 | 3 21 1 1 | 21 21 | (-) 2606 | -0.007022 | | 2 1 3 1 | 4 21 1 1 | 22 21 | (+) 2607 | 0.005304 | | 2 1 3 1 | 4 21 1 1 | 22 21 | (-) 2607 | 0.005925 | | 2 1 3 1 | 5 21 1 1 | 23 21 | (+) 2608 | -0.004910 | | 2 1 3 1 | 5 21 1 1 | 23 21 | (-) 2608 | -0.012795 | | 2 1 3 1 | 6 21 1 1 | 24 21 | (-) 2609 | -0.004793 | | 2 1 3 1 | 7 21 1 1 | 25 21 | (-) 2610 | 0.005184 | | 2 1 3 1 | 7 1 1 2 | 25 22 | (+) 2638 | 0.005614 | | 2 1 3 1 | 7 1 1 2 | 25 22 | (-) 2638 | 0.003813 | | 2 1 3 1 | 10 1 1 2 | 28 22 | (-) 2641 | 0.009289 | | 2 1 3 1 | 9 2 1 2 | 27 23 | (-) 2668 | 0.004183 | | 2 1 3 1 | 10 2 1 2 | 28 23 | (+) 2669 | 0.003650 | | 2 1 3 1 | 10 2 1 2 | 28 23 | (-) 2669 | -0.005010 | | 2 1 3 1 | 2 3 1 2 | 20 24 | (-) 2689 | 0.005954 | | 2 1 3 1 | 6 11 1 2 | 24 32 | (-) 2917 | 0.004561 | | 2 1 3 1 | 8 12 1 2 | 26 33 | (-) 2947 | -0.004232 | | 2 1 3 1 | 1 20 1 2 | 19 41 | (-) 3164 | 0.004330 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.006207 | | 2 1 3 1 | 4 21 1 2 | 22 42 | (-) 3195 | 0.004609 | | 4 2 1 2 | 4 1 1 1 | 4 43 | (-) 3205 | 0.003638 | | 4 2 1 2 | 1 1 2 1 | 5 43 | (-) 3206 | -0.003599 | | 4 2 1 2 | 2 1 2 1 | 6 43 | (+) 3207 | -0.005971 | | 4 2 1 2 | 2 1 2 1 | 6 43 | (-) 3207 | -0.011476 | | 4 2 1 2 | 3 1 2 1 | 7 43 | (-) 3208 | 0.006304 | | 4 2 1 2 | 1 2 1 1 | 1 44 | (-) 3230 | 0.005184 | | 4 2 1 2 | 2 2 2 1 | 6 44 | (-) 3235 | 0.006064 | | 4 2 1 2 | 1 3 1 1 | 1 45 | (-) 3258 | 0.005733 | | 4 2 1 2 | 4 3 1 1 | 4 45 | (-) 3261 | -0.005828 | | 4 2 1 2 | 3 4 1 1 | 3 46 | (-) 3288 | 0.004183 | | 4 2 1 2 | 4 4 1 1 | 4 46 | (+) 3289 | 0.003650 | | 4 2 1 2 | 4 4 1 1 | 4 46 | (-) 3289 | -0.005010 | | 4 2 1 2 | 2 4 2 1 | 6 46 | (-) 3291 | 0.005328 | | 4 2 1 2 | 2 5 2 1 | 6 47 | (-) 3319 | 0.005954 | | 4 2 1 2 | 3 9 2 1 | 7 51 | (-) 3432 | 0.005609 | | 3 2 2 2 | 4 1 1 1 | 12 43 | (-) 3213 | -0.003925 | | 3 2 2 2 | 9 2 1 1 | 17 44 | (+) 3246 | 0.004095 | | 3 2 2 2 | 8 8 1 1 | 16 50 | (-) 3413 | 0.003969 | | 3 2 2 2 | 2 9 1 1 | 10 51 | (-) 3435 | 0.004111 | | 2 2 3 2 | 7 1 1 1 | 25 43 | (-) 3226 | -0.007022 | | 2 2 3 2 | 8 1 1 1 | 26 43 | (+) 3227 | 0.005304 | | 2 2 3 2 | 8 1 1 1 | 26 43 | (-) 3227 | 0.005925 | | 2 2 3 2 | 9 1 1 1 | 27 43 | (+) 3228 | 0.004910 | | 2 2 3 2 | 9 1 1 1 | 27 43 | (-) 3228 | 0.012795 | | 2 2 3 2 | 10 1 1 1 | 28 43 | (-) 3229 | -0.004793 | | 2 2 3 2 | 1 2 1 1 | 19 44 | (-) 3248 | 0.003813 | | 2 2 3 2 | 4 2 1 1 | 22 44 | (-) 3251 | 0.009289 | | 2 2 3 2 | 9 2 1 1 | 27 44 | (-) 3256 | -0.013314 | | 2 2 3 2 | 6 4 1 1 | 24 46 | (+) 3309 | -0.005614 | | 2 2 3 2 | 6 4 1 1 | 24 46 | (-) 3309 | 0.008399 | | 2 2 3 2 | 3 8 1 1 | 21 50 | (-) 3418 | -0.003790 | | 2 3 3 3 | 10 2 1 1 | 28 54 | (-) 3537 | 0.004561 | | 2 3 3 3 | 2 3 1 1 | 20 55 | (-) 3557 | -0.004232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.199216 Printed all double excitations greater than 0.003539 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= 0.654642 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.596218 16.223904 2 0.617631 16.806586 3 0.654642 17.813706 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -458.201707395225412 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0212 % Double Excitation Contribution (+/-): 0.1664 % / 0.8124 % ||T1||/||T2|| : 10.0581 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.687177 | | 3 2 | 1 1 | 9 | | 0.687177 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.022909 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.022909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.199019 Printed all double excitations greater than 0.019787 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7430 % Double Excitation Contribution (+/-): 0.1881 % / 1.0689 % ||T1||/||T2|| : 8.8632 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.694943 | | 3 2 | 1 1 | 9 | | -0.694943 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.028967 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.028967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198739 Printed all double excitations greater than 0.022423 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2172 % Double Excitation Contribution (+/-): 0.1173 % / 0.6655 % ||T1||/||T2|| : 11.2583 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 20 | | 0.685894 | | 3 2 | 2 1 | 10 | | 0.685894 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.005110 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 46 | -0.005110 | | 3 2 1 1 | 2 2 2 1 | 12 2 | (-) 57 | -0.005489 | | 3 2 1 1 | 2 2 1 2 | 2 12 | (-) 497 | 0.005489 | | 4 2 2 1 | 2 2 1 1 | 22 2 | (-) 67 | 0.006488 | | 4 2 2 1 | 3 2 1 1 | 23 2 | (-) 68 | -0.004020 | | 4 2 2 1 | 4 2 1 1 | 24 2 | (-) 69 | 0.007078 | | 4 2 2 1 | 1 2 1 2 | 21 12 | (-) 516 | 0.004048 | | 4 2 2 1 | 2 2 1 2 | 22 12 | (-) 517 | -0.004615 | | 4 2 2 1 | 3 2 1 2 | 23 12 | (-) 518 | -0.004445 | | 4 2 2 1 | 4 2 1 2 | 24 12 | (-) 519 | -0.004985 | | 1 2 3 1 | 3 2 1 1 | 27 2 | (-) 72 | -0.004151 | | 1 2 3 1 | 18 2 1 1 | 42 2 | (+) 87 | 0.004204 | | 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | -0.016363 | | 1 2 3 1 | 19 2 1 1 | 43 2 | (-) 88 | 0.004811 | | 1 2 3 1 | 3 2 1 2 | 27 12 | (-) 522 | -0.004323 | | 1 2 3 1 | 7 2 1 2 | 31 12 | (-) 526 | 0.003722 | | 1 2 3 1 | 18 2 1 2 | 42 12 | (+) 537 | -0.004639 | | 1 2 3 1 | 18 2 1 2 | 42 12 | (-) 537 | 0.014577 | | 1 2 3 1 | 20 2 1 2 | 44 12 | (-) 539 | 0.008781 | | 3 1 1 2 | 2 1 1 1 | 2 21 | (+) 902 | 0.004204 | | 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | 0.016363 | | 3 1 1 2 | 2 1 2 1 | 12 21 | (+) 912 | -0.004639 | | 3 1 1 2 | 2 1 2 1 | 12 21 | (-) 912 | -0.014577 | | 3 1 1 2 | 2 2 1 1 | 2 22 | (-) 947 | -0.004811 | | 3 1 1 2 | 2 3 2 1 | 12 23 | (-) 1002 | -0.008781 | | 3 1 1 2 | 2 5 2 1 | 12 25 | (-) 1092 | -0.004048 | | 3 1 1 2 | 2 6 1 1 | 2 26 | (-) 1127 | -0.006488 | | 3 1 1 2 | 2 6 2 1 | 12 26 | (-) 1137 | 0.004615 | | 3 1 1 2 | 2 7 1 1 | 2 27 | (-) 1172 | 0.004020 | | 3 1 1 2 | 2 7 2 1 | 12 27 | (-) 1182 | 0.004445 | | 3 1 1 2 | 2 8 1 1 | 2 28 | (-) 1217 | 0.007078 | | 3 1 1 2 | 2 8 2 1 | 12 28 | (-) 1227 | -0.004985 | | 3 1 1 2 | 2 11 1 1 | 2 31 | (-) 1352 | 0.004151 | | 3 1 1 2 | 2 11 2 1 | 12 31 | (-) 1362 | 0.004323 | | 3 1 1 2 | 2 15 2 1 | 12 35 | (-) 1542 | 0.003722 | | 4 1 2 2 | 4 3 1 1 | 24 23 | (-) 1014 | 0.004796 | | 4 1 2 2 | 4 5 1 1 | 24 25 | (-) 1104 | 0.008048 | | 4 1 2 2 | 4 7 1 1 | 24 27 | (-) 1194 | -0.008436 | | 4 1 2 2 | 1 8 1 1 | 21 28 | (+) 1236 | 0.006546 | | 4 1 2 2 | 1 8 1 1 | 21 28 | (-) 1236 | 0.008048 | | 4 1 2 2 | 2 8 1 1 | 22 28 | (+) 1237 | 0.004481 | | 4 1 2 2 | 3 8 1 1 | 23 28 | (+) 1238 | -0.007555 | | 4 1 2 2 | 3 8 1 1 | 23 28 | (-) 1238 | -0.008436 | | 4 1 2 2 | 4 11 1 1 | 24 31 | (+) 1374 | 0.005127 | | 4 1 2 2 | 4 11 1 1 | 24 31 | (-) 1374 | -0.007813 | | 4 1 2 2 | 4 12 1 1 | 24 32 | (-) 1419 | -0.003820 | | 4 1 2 2 | 2 15 1 1 | 22 35 | (+) 1552 | 0.003733 | | 4 1 2 2 | 3 15 1 1 | 23 35 | (+) 1553 | -0.004346 | | 4 1 2 2 | 4 15 1 1 | 24 35 | (-) 1554 | -0.004082 | | 4 1 2 2 | 4 16 1 1 | 24 36 | (-) 1599 | -0.003831 | | 1 1 3 2 | 7 1 1 1 | 31 21 | (-) 931 | 0.005244 | | 1 1 3 2 | 20 1 1 1 | 44 21 | (-) 944 | 0.003635 | | 1 1 3 2 | 18 3 1 1 | 42 23 | (-) 1032 | -0.003635 | | 1 1 3 2 | 3 8 1 1 | 27 28 | (-) 1242 | -0.007813 | | 1 1 3 2 | 4 8 1 1 | 28 28 | (-) 1243 | -0.003820 | | 1 1 3 2 | 7 8 1 1 | 31 28 | (-) 1246 | 0.004082 | | 1 1 3 2 | 8 8 1 1 | 32 28 | (-) 1247 | -0.003831 | | 1 1 3 2 | 20 8 1 1 | 44 28 | (-) 1259 | 0.004796 | | 1 1 3 2 | 1 15 1 1 | 25 35 | (+) 1555 | 0.003773 | | 1 1 3 2 | 18 15 1 1 | 42 35 | (-) 1572 | 0.005244 | | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.006207 | | 4 1 1 1 | 4 20 2 1 | 8 20 | (-) 2565 | 0.004609 | | 4 1 1 1 | 1 21 1 1 | 1 21 | (-) 2586 | -0.003599 | | 4 1 1 1 | 2 21 1 1 | 2 21 | (+) 2587 | 0.005971 | | 4 1 1 1 | 2 21 1 1 | 2 21 | (-) 2587 | 0.011476 | | 4 1 1 1 | 3 21 1 1 | 3 21 | (-) 2588 | 0.006304 | | 4 1 1 1 | 4 21 2 1 | 8 21 | (-) 2593 | 0.003925 | | 4 1 1 1 | 2 1 1 2 | 2 22 | (-) 2615 | -0.006064 | | 4 1 1 1 | 2 3 1 2 | 2 24 | (-) 2671 | 0.005328 | | 4 1 1 1 | 2 4 1 2 | 2 25 | (-) 2699 | 0.008399 | | 3 1 2 1 | 7 19 1 1 | 15 19 | (-) 2544 | 0.004330 | | 3 1 2 1 | 9 20 1 1 | 17 20 | (-) 2574 | 0.006196 | | 3 1 2 1 | 10 20 1 1 | 18 20 | (+) 2575 | -0.004095 | | 3 1 2 1 | 10 20 1 1 | 18 20 | (-) 2575 | 0.007858 | | 3 1 2 1 | 5 1 1 2 | 13 22 | (-) 2626 | -0.013314 | | 3 1 2 1 | 7 1 1 2 | 15 22 | (-) 2628 | 0.005733 | | 3 1 2 1 | 10 1 1 2 | 18 22 | (-) 2631 | -0.005828 | | 3 1 2 1 | 4 7 1 2 | 12 28 | (-) 2793 | 0.003969 | | 3 1 2 1 | 9 7 1 2 | 17 28 | (-) 2798 | -0.003790 | | 3 1 2 1 | 5 8 1 2 | 13 29 | (-) 2822 | 0.005609 | | 3 1 2 1 | 8 8 1 2 | 16 29 | (-) 2825 | 0.004111 | | 3 1 2 1 | 3 21 1 2 | 11 42 | (-) 3184 | 0.006196 | | 3 1 2 1 | 4 21 1 2 | 12 42 | (-) 3185 | 0.007858 | | 2 1 3 1 | 10 20 1 1 | 28 20 | (-) 2585 | 0.003638 | | 2 1 3 1 | 3 21 1 1 | 21 21 | (-) 2606 | -0.007022 | | 2 1 3 1 | 4 21 1 1 | 22 21 | (+) 2607 | 0.005304 | | 2 1 3 1 | 4 21 1 1 | 22 21 | (-) 2607 | 0.005925 | | 2 1 3 1 | 5 21 1 1 | 23 21 | (+) 2608 | -0.004910 | | 2 1 3 1 | 5 21 1 1 | 23 21 | (-) 2608 | -0.012795 | | 2 1 3 1 | 6 21 1 1 | 24 21 | (-) 2609 | -0.004793 | | 2 1 3 1 | 7 21 1 1 | 25 21 | (-) 2610 | 0.005184 | | 2 1 3 1 | 7 1 1 2 | 25 22 | (+) 2638 | 0.005614 | | 2 1 3 1 | 7 1 1 2 | 25 22 | (-) 2638 | 0.003813 | | 2 1 3 1 | 10 1 1 2 | 28 22 | (-) 2641 | 0.009289 | | 2 1 3 1 | 9 2 1 2 | 27 23 | (-) 2668 | 0.004183 | | 2 1 3 1 | 10 2 1 2 | 28 23 | (+) 2669 | 0.003650 | | 2 1 3 1 | 10 2 1 2 | 28 23 | (-) 2669 | -0.005010 | | 2 1 3 1 | 2 3 1 2 | 20 24 | (-) 2689 | 0.005954 | | 2 1 3 1 | 6 11 1 2 | 24 32 | (-) 2917 | 0.004561 | | 2 1 3 1 | 8 12 1 2 | 26 33 | (-) 2947 | -0.004232 | | 2 1 3 1 | 1 20 1 2 | 19 41 | (-) 3164 | 0.004330 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.006207 | | 2 1 3 1 | 4 21 1 2 | 22 42 | (-) 3195 | 0.004609 | | 4 2 1 2 | 4 1 1 1 | 4 43 | (-) 3205 | 0.003638 | | 4 2 1 2 | 1 1 2 1 | 5 43 | (-) 3206 | -0.003599 | | 4 2 1 2 | 2 1 2 1 | 6 43 | (+) 3207 | -0.005971 | | 4 2 1 2 | 2 1 2 1 | 6 43 | (-) 3207 | -0.011476 | | 4 2 1 2 | 3 1 2 1 | 7 43 | (-) 3208 | 0.006304 | | 4 2 1 2 | 1 2 1 1 | 1 44 | (-) 3230 | 0.005184 | | 4 2 1 2 | 2 2 2 1 | 6 44 | (-) 3235 | 0.006064 | | 4 2 1 2 | 1 3 1 1 | 1 45 | (-) 3258 | 0.005733 | | 4 2 1 2 | 4 3 1 1 | 4 45 | (-) 3261 | -0.005828 | | 4 2 1 2 | 3 4 1 1 | 3 46 | (-) 3288 | 0.004183 | | 4 2 1 2 | 4 4 1 1 | 4 46 | (+) 3289 | 0.003650 | | 4 2 1 2 | 4 4 1 1 | 4 46 | (-) 3289 | -0.005010 | | 4 2 1 2 | 2 4 2 1 | 6 46 | (-) 3291 | 0.005328 | | 4 2 1 2 | 2 5 2 1 | 6 47 | (-) 3319 | 0.005954 | | 4 2 1 2 | 3 9 2 1 | 7 51 | (-) 3432 | 0.005609 | | 3 2 2 2 | 4 1 1 1 | 12 43 | (-) 3213 | -0.003925 | | 3 2 2 2 | 9 2 1 1 | 17 44 | (+) 3246 | 0.004095 | | 3 2 2 2 | 8 8 1 1 | 16 50 | (-) 3413 | 0.003969 | | 3 2 2 2 | 2 9 1 1 | 10 51 | (-) 3435 | 0.004111 | | 2 2 3 2 | 7 1 1 1 | 25 43 | (-) 3226 | -0.007022 | | 2 2 3 2 | 8 1 1 1 | 26 43 | (+) 3227 | 0.005304 | | 2 2 3 2 | 8 1 1 1 | 26 43 | (-) 3227 | 0.005925 | | 2 2 3 2 | 9 1 1 1 | 27 43 | (+) 3228 | 0.004910 | | 2 2 3 2 | 9 1 1 1 | 27 43 | (-) 3228 | 0.012795 | | 2 2 3 2 | 10 1 1 1 | 28 43 | (-) 3229 | -0.004793 | | 2 2 3 2 | 1 2 1 1 | 19 44 | (-) 3248 | 0.003813 | | 2 2 3 2 | 4 2 1 1 | 22 44 | (-) 3251 | 0.009289 | | 2 2 3 2 | 9 2 1 1 | 27 44 | (-) 3256 | -0.013314 | | 2 2 3 2 | 6 4 1 1 | 24 46 | (+) 3309 | -0.005614 | | 2 2 3 2 | 6 4 1 1 | 24 46 | (-) 3309 | 0.008399 | | 2 2 3 2 | 3 8 1 1 | 21 50 | (-) 3418 | -0.003790 | | 2 3 3 3 | 10 2 1 1 | 28 54 | (-) 3537 | 0.004561 | | 2 3 3 3 | 2 3 1 1 | 20 55 | (-) 3557 | -0.004232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.199216 Printed all double excitations greater than 0.003539 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= 0.617631 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.596249 16.224773 2 0.617670 16.807653 Converged root to diff. -0.000039 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -458.238679172098500 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2248 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0228 % Double Excitation Contribution (+/-): 0.1661 % / 0.8112 % ||T1||/||T2|| : 10.0662 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.687185 | | 3 2 | 1 1 | 9 | | 0.687185 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.022880 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.022880 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.199020 Printed all double excitations greater than 0.019771 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8077 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7455 % Double Excitation Contribution (+/-): 0.1877 % / 1.0668 % ||T1||/||T2|| : 8.8721 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.694953 | | 3 2 | 1 1 | 9 | | -0.694953 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.028939 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.028939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198742 Printed all double excitations greater than 0.022401 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.596249 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.596251 16.224821 Converged root to diff. -0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -458.260097843305061 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2248 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0228 % Double Excitation Contribution (+/-): 0.1661 % / 0.8112 % ||T1||/||T2|| : 10.0662 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.687185 | | 3 2 | 1 1 | 9 | | 0.687185 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.022880 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | -0.022880 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.199020 Printed all double excitations greater than 0.019771 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -458.6218185726 Total MP2 energy: -458.8289242426 Total CC2 energy: -458.8293882465 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5824706 | 15.84983 | 127837.510 | 96.02 | | ^1A1 | 2 | 0.6204436 | 16.88313 | 136171.625 | 98.02 | | ^1A1 | 3 | 0.6650148 | 18.09597 | 145953.887 | 97.26 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5594233 | 15.22268 | 122779.229 | 99.28 | | ^3A1 | 2 | 0.5772196 | 15.70694 | 126685.057 | 99.21 | | ^3A1 | 3 | 0.6005879 | 16.34283 | 131813.814 | 99.39 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3955347 | 10.76305 | 86809.841 | 97.33 | | ^1B1 | 2 | 0.5156400 | 14.03128 | 113169.890 | 97.72 | | ^1B1 | 3 | 0.6268624 | 17.05779 | 137580.388 | 97.44 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3831911 | 10.42716 | 84100.720 | 99.22 | | ^3B1 | 2 | 0.4754962 | 12.93891 | 104359.346 | 99.44 | | ^3B1 | 3 | 0.6054641 | 16.47552 | 132884.011 | 99.28 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3955347 | 10.76305 | 86809.841 | 97.33 | | ^1B2 | 2 | 0.5156400 | 14.03128 | 113169.890 | 97.72 | | ^1B2 | 3 | 0.6268624 | 17.05779 | 137580.388 | 97.44 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3831911 | 10.42716 | 84100.720 | 99.22 | | ^3B2 | 2 | 0.4754962 | 12.93891 | 104359.346 | 99.44 | | ^3B2 | 3 | 0.6054641 | 16.47552 | 132884.011 | 99.28 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6204434 | 16.88312 | 136171.584 | 97.60 | | ^1A2 | 2 | 0.6229242 | 16.95063 | 136716.052 | 97.73 | | ^1A2 | 3 | 0.6932079 | 18.86315 | 152141.542 | 97.95 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.6005889 | 16.34285 | 131814.021 | 99.39 | | ^3A2 | 2 | 0.6247514 | 17.00035 | 137117.076 | 99.29 | | ^3A2 | 3 | 0.6588596 | 17.92848 | 144602.969 | 99.55 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -458.2469176892 2 ^1A1 -458.2089446656 3 ^1A1 -458.1643734006 1 ^3A1 -458.2699649138 2 ^3A1 -458.2521686481 3 ^3A1 -458.2288003148 1 ^1B1 -458.4338535020 2 ^1B1 -458.3137482845 3 ^1B1 -458.2025258704 1 ^3B1 -458.4461971684 2 ^3B1 -458.3538920762 3 ^3B1 -458.2239241391 1 ^1B2 -458.4338535020 2 ^1B2 -458.3137482845 3 ^1B2 -458.2025258704 1 ^3B2 -458.4461971684 2 ^3B2 -458.3538920762 3 ^3B2 -458.2239241391 1 ^1A2 -458.2089448544 2 ^1A2 -458.2064640752 3 ^1A2 -458.1361803669 1 ^3A2 -458.2287993722 2 ^3A2 -458.2046368715 3 ^3A2 -458.1705286364 Total SCF energy: -458.6218185726 Total RSTAR energy: -458.8293882465 Total CCSD energy: -458.8490959105 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5743620 | 15.62918 | 126057.879 | 94.01 | | ^1A1 | 2 | 0.6156019 | 16.75138 | 135109.000 | 96.93 | | ^1A1 | 3 | 0.6575834 | 17.89375 | 144322.863 | 95.43 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5551500 | 15.10640 | 121841.350 | 98.83 | | ^3A1 | 2 | 0.5728882 | 15.58908 | 125734.433 | 99.03 | | ^3A1 | 3 | 0.5975910 | 16.26128 | 131156.074 | 99.15 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3936363 | 10.71139 | 86393.186 | 96.47 | | ^1B1 | 2 | 0.5114667 | 13.91772 | 112253.958 | 96.55 | | ^1B1 | 3 | 0.6212724 | 16.90568 | 136353.530 | 96.04 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3815293 | 10.38194 | 83736.001 | 99.03 | | ^3B1 | 2 | 0.4728478 | 12.86684 | 103778.086 | 99.22 | | ^3B1 | 3 | 0.6012337 | 16.36040 | 131955.535 | 98.98 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3936363 | 10.71139 | 86393.186 | 96.47 | | ^1B2 | 2 | 0.5114667 | 13.91772 | 112253.958 | 96.55 | | ^1B2 | 3 | 0.6212724 | 16.90568 | 136353.530 | 96.04 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3815293 | 10.38194 | 83736.001 | 99.03 | | ^3B2 | 2 | 0.4728478 | 12.86684 | 103778.086 | 99.22 | | ^3B2 | 3 | 0.6012337 | 16.36040 | 131955.535 | 98.98 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6156019 | 16.75138 | 135108.994 | 96.28 | | ^1A2 | 2 | 0.6178819 | 16.81342 | 135609.393 | 96.48 | | ^1A2 | 3 | 0.6855881 | 18.65580 | 150469.188 | 96.46 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5975910 | 16.26128 | 131156.074 | 99.15 | | ^3A2 | 2 | 0.6191532 | 16.84802 | 135888.416 | 98.93 | | ^3A2 | 3 | 0.6548463 | 17.81927 | 143722.140 | 99.29 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -458.2747339482 2 ^1A1 -458.2334940045 3 ^1A1 -458.1915125568 1 ^3A1 -458.2939458667 2 ^3A1 -458.2762076776 3 ^3A1 -458.2515048605 1 ^1B1 -458.4554595861 2 ^1B1 -458.3376292412 3 ^1B1 -458.2278235109 1 ^3B1 -458.4675666129 2 ^3B1 -458.3762481562 3 ^3B1 -458.2478622479 1 ^1B2 -458.4554595861 2 ^1B2 -458.3376292412 3 ^1B2 -458.2278235109 1 ^3B2 -458.4675666129 2 ^3B2 -458.3762481562 3 ^3B2 -458.2478622479 1 ^1A2 -458.2334940324 2 ^1A2 -458.2312140481 3 ^1A2 -458.1635078375 1 ^3A2 -458.2515048614 2 ^3A2 -458.2299427258 3 ^3A2 -458.1942496517 Total SCF energy: -458.6218185726 Total RSTAR energy: -458.8490959105 Total CC3 energy: -458.8563490687 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5715386 | 15.55236 | 125438.232 | 92.67 | | ^1A1 | 2 | 0.6137648 | 16.70139 | 134705.811 | 96.49 | | ^1A1 | 3 | 0.6552970 | 17.83154 | 143821.073 | 94.65 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5536572 | 15.06578 | 121513.700 | 98.53 | | ^3A1 | 2 | 0.5718134 | 15.55984 | 125498.542 | 98.89 | | ^3A1 | 3 | 0.5962663 | 16.22523 | 130865.331 | 99.02 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3917459 | 10.65995 | 85978.287 | 95.90 | | ^1B1 | 2 | 0.5099457 | 13.87633 | 111920.149 | 96.14 | | ^1B1 | 3 | 0.6194620 | 16.85642 | 135956.185 | 95.47 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3800789 | 10.34247 | 83417.683 | 98.87 | | ^3B1 | 2 | 0.4721149 | 12.84690 | 103617.233 | 99.13 | | ^3B1 | 3 | 0.5998776 | 16.32350 | 131657.910 | 98.81 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3917459 | 10.65995 | 85978.287 | 95.90 | | ^1B2 | 2 | 0.5099457 | 13.87633 | 111920.149 | 96.14 | | ^1B2 | 3 | 0.6194620 | 16.85642 | 135956.185 | 95.47 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3800789 | 10.34247 | 83417.683 | 98.87 | | ^3B2 | 2 | 0.4721149 | 12.84690 | 103617.233 | 99.13 | | ^3B2 | 3 | 0.5998776 | 16.32350 | 131657.910 | 98.81 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6137634 | 16.70135 | 134705.503 | 95.72 | | ^1A2 | 2 | 0.6161933 | 16.76747 | 135238.803 | 95.97 | | ^1A2 | 3 | 0.6848785 | 18.63649 | 150313.460 | 96.14 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5962512 | 16.22482 | 130862.017 | 99.02 | | ^3A2 | 2 | 0.6176699 | 16.80765 | 135562.872 | 98.75 | | ^3A2 | 3 | 0.6546417 | 17.81371 | 143677.239 | 99.22 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -458.2848104241 2 ^1A1 -458.2425842260 3 ^1A1 -458.2010520356 1 ^3A1 -458.3026919080 2 ^3A1 -458.2845356311 3 ^3A1 -458.2600827424 1 ^1B1 -458.4646031661 2 ^1B1 -458.3464033422 3 ^1B1 -458.2368871060 1 ^3B1 -458.4762701364 2 ^3B1 -458.3842342122 3 ^3B1 -458.2564714871 1 ^1B2 -458.4646031661 2 ^1B2 -458.3464033422 3 ^1B2 -458.2368871060 1 ^3B2 -458.4762701364 2 ^3B2 -458.3842342122 3 ^3B2 -458.2564714871 1 ^1A2 -458.2425856297 2 ^1A2 -458.2401557357 3 ^1A2 -458.1714705434 1 ^3A2 -458.2600978433 2 ^3A2 -458.2386791721 3 ^3A2 -458.2017073952 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 822.613 226.555 Date and time (Linux) : Thu Jan 16 08:30:16 2020 Host name : nazare094.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 13 minutes 43 seconds Total wall time used in DALTON: 3 minutes 47 seconds Date and time (Linux) : Thu Jan 16 08:30:16 2020 Host name : nazare094.cluster