************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 14:43:11 2019 Host name : nazare070.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/CO/TZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=6.0 Atoms=1 C 0.0000000 0.0000000000 0.000 Charge=8.0 Atoms=1 O 0.00000000 0.0000000000 2.700 ******************************************************************* *********** 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: 6.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 6 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" Atomic type no. 2 -------------------- Nuclear charge: 8.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 8 : "/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 ---------------------------- 8 : 0.00000000 0.00000000 1.15735304 Isotope 1 6 : 0.00000000 0.00000000 -1.54264696 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 --------------- C 12.000000 O 15.994915 Total mass: 27.994915 amu Natural abundance: 98.663 % 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 ---------------------------------------------------------------------- C 1 6.0000 47 35 [10s5p2d1f|4s3p2d1f] O 1 8.0000 47 35 [10s5p2d1f|4s3p2d1f] ---------------------------------------------------------------------- total: 2 14.0000 94 70 ---------------------------------------------------------------------- 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 C : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.5426469593 O : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.1573530407 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 C z 3 2 O z 6 Symmetry B1 ( 2) 3 C x 1 4 O x 4 Symmetry B2 ( 3) 5 C y 2 6 O y 5 Interatomic separations (in Angstrom): -------------------------------------- C O ------ ------ C : 0.000000 O : 1.428778 0.000000 Max interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr) between atoms 2 and 1, "O " and "C ". Min YX interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: O C 1.428778 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 13.996319 0.000000 1.000000 0.000000 IC 13.996319 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 36107.99 MHz ( 1.204433 cm-1) @ Nuclear repulsion energy : 17.777777777778 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 32 16 16 6 Symmetry A1 ( 1) 1 C s 1 2 C s 2 3 C s 3 4 C s 4 5 C pz 7 6 C pz 10 7 C pz 13 8 C dxx 14 9 C dyy 17 10 C dzz 19 11 C dxx 20 12 C dyy 23 13 C dzz 25 14 C fxxz 28 15 C fyyz 33 16 C fzzz 35 17 O s 36 18 O s 37 19 O s 38 20 O s 39 21 O pz 42 22 O pz 45 23 O pz 48 24 O dxx 49 25 O dyy 52 26 O dzz 54 27 O dxx 55 28 O dyy 58 29 O dzz 60 30 O fxxz 63 31 O fyyz 68 32 O fzzz 70 Symmetry B1 ( 2) 33 C px 5 34 C px 8 35 C px 11 36 C dxz 16 37 C dxz 22 38 C fxxx 26 39 C fxyy 29 40 C fxzz 31 41 O px 40 42 O px 43 43 O px 46 44 O dxz 51 45 O dxz 57 46 O fxxx 61 47 O fxyy 64 48 O fxzz 66 Symmetry B2 ( 3) 49 C py 6 50 C py 9 51 C py 12 52 C dyz 18 53 C dyz 24 54 C fxxy 27 55 C fyyy 32 56 C fyzz 34 57 O py 41 58 O py 44 59 O py 47 60 O dyz 53 61 O dyz 59 62 O fxxy 62 63 O fyyy 67 64 O fyzz 69 Symmetry A2 ( 4) 65 C dxy 15 66 C dxy 21 67 C fxyz 30 68 O dxy 50 69 O dxy 56 70 O fxyz 65 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 0.00294257 0.00747927 0.02494815 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 757487 ( 24.5% ) HERMIT - Megabytes written: 8.677 Time used in TWOINT is 0.63 seconds Total CPU time used in HERMIT: 0.66 seconds Total wall time used in HERMIT: 0.16 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: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -20.682591 -11.341144 -1.451340 -0.805453 -0.502728 -0.221644 Huckel EWMO eigenvalues for symmetry : 2 -0.669854 -0.353246 Huckel EWMO eigenvalues for symmetry : 3 -0.669854 -0.353246 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 14:43:11 2019 Host name : nazare070.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 14 @ 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 70 | 32 16 16 6 @ Number of basis functions 70 | 32 16 16 6 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.22 seconds WALL time used in FORMSUP is 0.04 seconds @ 1 -112.429690064 1.91D+00 -1.12D+02 5 1 1 0 Virial theorem: -V/T = 2.001171 @ MULPOP C 0.74; O -0.74; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -112.569197613 1.14D+00 -1.40D-01 5 1 1 0 Virial theorem: -V/T = 2.016881 @ MULPOP C -0.01; O 0.01; 2 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 3 -112.629116055 2.58D-01 -5.99D-02 5 1 1 0 Virial theorem: -V/T = 2.006186 @ MULPOP C 0.34; O -0.34; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -112.632663635 7.26D-02 -3.55D-03 5 1 1 0 Virial theorem: -V/T = 2.008490 @ MULPOP C 0.33; O -0.33; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -112.633390939 2.87D-02 -7.27D-04 5 1 1 0 Virial theorem: -V/T = 2.008470 @ MULPOP C 0.33; O -0.33; 5 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 6 -112.633608937 1.62D-02 -2.18D-04 5 1 1 0 Virial theorem: -V/T = 2.008398 @ MULPOP C 0.33; O -0.33; 6 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 7 -112.633658464 1.81D-03 -4.95D-05 5 1 1 0 Virial theorem: -V/T = 2.008431 @ MULPOP C 0.33; O -0.33; ----------------------------------------------------------------------------- @ 8 -112.633659265 2.88D-04 -8.01D-07 5 1 1 0 Virial theorem: -V/T = 2.008427 @ MULPOP C 0.33; O -0.33; ----------------------------------------------------------------------------- @ 9 -112.633659279 2.32D-05 -1.37D-08 5 1 1 0 Virial theorem: -V/T = 2.008426 @ MULPOP C 0.33; O -0.33; ----------------------------------------------------------------------------- @ 10 -112.633659279 3.46D-06 -6.11D-11 5 1 1 0 Virial theorem: -V/T = 2.008426 @ MULPOP C 0.33; O -0.33; ----------------------------------------------------------------------------- @ 11 -112.633659279 5.91D-07 -7.39D-13 5 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -112.633659278946 5.91D-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 : 14 Orbital occupations : 5 1 1 0 Sym Hartree-Fock orbital energies 1 A1 -20.65784816 -11.47546144 -1.34435065 -0.79225174 -0.55634288 0.25077868 0.28109883 0.50767719 0.66966039 0.80577090 0.99864230 1.17318603 1.29291540 1.75102967 2.20989767 2.50128880 2.71029411 2.96321896 3.19407686 3.30185014 3.56879858 4.28706552 5.07870733 5.66078966 5.94154789 2 B1 -0.53359092 0.04165046 0.41267245 0.79882518 0.95259212 1.78930445 2.10296673 2.87819792 3.08905057 3.35532614 3.69365049 3.87048423 5.54652153 6.06235988 7.03711157 7.33124957 3 B2 -0.53359092 0.04165046 0.41267245 0.79882518 0.95259212 1.78930445 2.10296673 2.87819792 3.08905057 3.35532614 3.69365049 3.87048423 5.54652153 6.06235988 7.03711157 7.33124957 4 A2 0.80577090 1.75102967 2.96321896 3.19407686 5.66078966 6.72520693 E(LUMO) : 0.04165046 au (symmetry 3) - E(HOMO) : -0.53359092 au (symmetry 2) ------------------------------------------ gap : 0.57524138 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.399 0.081 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -112.633659278946 @ Nuclear repulsion: 17.777777777778 @ Electronic energy: -130.411437056724 @ Final gradient norm: 0.000000591011 Date and time (Linux) : Wed Oct 9 14:43:11 2019 Host name : nazare070.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :s 0.0008 0.9970 -0.0118 -0.0032 0.0084 0.0166 0.0075 2 C :s 0.0026 -0.0129 0.3003 0.8166 0.4449 0.2053 -0.4160 3 C :s -0.0008 0.0037 -0.0002 0.0247 -0.0036 -0.1874 -0.8958 4 C :s 0.0006 -0.0008 -0.0649 -0.1334 0.1594 2.1240 3.9078 5 C :pz -0.0007 0.0072 0.2080 0.0128 -0.7039 0.3229 0.0302 6 C :pz 0.0025 -0.0076 -0.0316 0.0022 0.0441 -0.0734 0.3259 7 C :pz 0.0012 -0.0026 -0.0562 -0.0364 0.1273 1.6917 -0.3960 8 C :dxx -0.0001 0.0009 -0.0034 0.0015 0.0039 -0.0118 -0.1108 9 C :dyy -0.0001 0.0009 -0.0034 0.0015 0.0039 -0.0118 -0.1108 10 C :dzz 0.0001 0.0012 0.0102 0.0069 -0.0126 -0.0458 -0.0993 11 C :dxx -0.0003 0.0019 -0.0066 0.0081 -0.0005 -0.1671 -0.6696 12 C :dyy -0.0003 0.0019 -0.0066 0.0081 -0.0005 -0.1671 -0.6696 13 C :dzz 0.0007 0.0011 0.0105 0.0157 -0.0168 -0.0139 -0.6836 14 C :fxxz -0.0002 0.0003 0.0000 -0.0008 -0.0013 0.0146 -0.0206 15 C :fyyz -0.0002 0.0003 0.0000 -0.0008 -0.0013 0.0146 -0.0206 16 C :fzzz 0.0001 0.0001 0.0034 0.0011 -0.0017 0.0256 -0.0193 17 O :s 0.9956 0.0002 -0.0076 -0.0017 0.0010 0.0354 0.0097 18 O :s -0.0160 0.0012 0.8579 -0.4099 0.0867 -0.2063 0.0173 19 O :s 0.0054 -0.0003 0.0013 -0.0042 0.0007 0.1473 0.0124 20 O :s -0.0025 0.0022 -0.0467 -0.0878 0.0583 -2.3679 -0.1386 21 O :pz -0.0044 -0.0001 -0.1116 -0.4707 0.5922 0.2930 -0.1329 22 O :pz 0.0049 -0.0020 -0.0038 0.0203 -0.0221 -0.0534 -0.0380 23 O :pz 0.0025 -0.0010 0.0231 0.0347 0.0098 0.8304 -0.0724 26 O :dzz 0.0013 -0.0000 0.0035 0.0034 -0.0040 0.0156 -0.0011 27 O :dxx 0.0026 -0.0002 -0.0006 -0.0032 0.0024 0.1422 0.0184 28 O :dyy 0.0026 -0.0002 -0.0006 -0.0032 0.0024 0.1422 0.0184 29 O :dzz 0.0019 0.0002 0.0091 0.0104 -0.0156 0.0731 -0.0122 Orbital 8 9 10 11 12 13 14 1 C :s -0.0397 0.1269 0.0000 0.0029 -0.4713 -0.3465 0.0000 2 C :s -0.4677 0.4498 0.0000 -0.1012 -2.5643 -1.7657 0.0000 3 C :s -0.1610 0.1918 -0.0000 0.2164 1.1574 0.7892 -0.0000 4 C :s 1.2474 -0.5130 0.0000 2.5076 -3.0054 -0.2365 0.0000 5 C :pz -0.7393 -0.2321 -0.0000 -0.1857 -0.3803 1.2065 -0.0000 6 C :pz -0.8084 0.9242 0.0000 1.0623 0.3934 -0.7702 0.0000 7 C :pz 1.5923 0.0837 0.0000 1.7737 -0.7678 0.8469 0.0000 8 C :dxx -0.0170 0.0124 0.0140 0.0220 0.1508 0.1152 -0.0032 9 C :dyy -0.0170 0.0124 -0.0140 0.0220 0.1508 0.1152 0.0032 10 C :dzz -0.0167 0.0268 0.0000 0.0127 0.1693 0.0883 0.0000 11 C :dxx -0.1980 0.0531 -0.4990 0.0862 1.2585 0.4101 -0.1229 12 C :dyy -0.1980 0.0531 0.4990 0.0862 1.2585 0.4101 0.1229 13 C :dzz 0.1426 0.5672 -0.0000 0.3593 0.4920 1.6563 0.0000 14 C :fxxz 0.0449 -0.0509 -0.0048 -0.0402 -0.0285 0.0716 0.0660 15 C :fyyz 0.0449 -0.0509 0.0048 -0.0402 -0.0285 0.0716 -0.0660 16 C :fzzz 0.0775 -0.0128 0.0000 -0.0326 -0.0365 0.1224 0.0000 17 O :s 0.0245 0.0584 0.0000 0.1967 -0.0356 0.0028 0.0000 18 O :s 0.2825 -0.0296 0.0000 1.0248 -0.1366 -0.0620 0.0000 19 O :s 0.1360 -0.4225 0.0000 1.0582 -0.2173 0.0553 0.0000 20 O :s -1.5244 0.7797 -0.0000 -8.1778 2.2006 -2.5042 -0.0000 21 O :pz -0.6020 -0.3365 -0.0000 -0.0352 -0.1920 0.0690 -0.0000 22 O :pz 0.1715 -0.5103 0.0000 -0.6428 -0.3729 1.1751 0.0000 23 O :pz 0.1251 1.6852 0.0000 2.4771 0.0715 0.5216 0.0000 24 O :dxx 0.0149 -0.0545 -0.0012 0.0805 -0.0167 0.0020 -0.0071 25 O :dyy 0.0149 -0.0545 0.0012 0.0805 -0.0167 0.0020 0.0071 26 O :dzz 0.0079 -0.0317 -0.0000 0.1017 -0.0211 0.0186 -0.0000 27 O :dxx 0.1303 -0.2755 -0.0384 0.8467 -0.1503 0.0706 0.4935 28 O :dyy 0.1303 -0.2755 0.0384 0.8467 -0.1503 0.0706 -0.4935 29 O :dzz 0.0194 -0.3989 -0.0000 0.8447 -0.1800 -0.0990 -0.0000 30 O :fxxz -0.0152 0.0364 0.0008 0.0389 0.0207 -0.0697 -0.0042 31 O :fyyz -0.0152 0.0364 -0.0008 0.0389 0.0207 -0.0697 0.0042 32 O :fzzz -0.0045 0.0426 -0.0000 0.0387 0.0174 -0.0570 -0.0000 Orbital 15 1 C :s -0.1742 2 C :s -0.9204 3 C :s 0.0880 4 C :s 0.0279 5 C :pz -3.2312 6 C :pz 4.4818 7 C :pz 0.5923 8 C :dxx -0.0273 9 C :dyy -0.0273 10 C :dzz 0.0637 11 C :dxx 0.1129 12 C :dyy 0.1129 13 C :dzz 0.1869 14 C :fxxz -0.2164 15 C :fyyz -0.2164 16 C :fzzz -0.4160 17 O :s -0.0615 18 O :s -0.3361 19 O :s -0.1219 20 O :s 0.6568 21 O :pz -0.1289 22 O :pz 0.4923 23 O :pz -0.2412 24 O :dxx -0.0111 25 O :dyy -0.0111 27 O :dxx -0.3020 28 O :dyy -0.3020 29 O :dzz 0.4736 30 O :fxxz -0.0408 31 O :fyyz -0.0408 32 O :fzzz -0.0478 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :px -0.3643 -0.8029 0.2355 0.2038 -0.0362 -4.2275 1.8211 2 C :px 0.0155 0.1307 1.6385 -0.2143 -0.1035 6.3025 -3.1877 3 C :px 0.0089 -0.3385 -1.4771 -0.5504 0.4538 0.3993 -0.4016 4 C :dxz -0.0163 0.0062 0.0093 0.0039 -0.0198 0.0203 0.1232 5 C :dxz -0.0425 0.0156 0.0188 -0.0065 1.1722 -0.2420 -0.6916 6 C :fxxx -0.0003 -0.0112 -0.1098 0.0202 0.0055 -0.4368 0.1792 7 C :fxyy -0.0003 -0.0112 -0.1098 0.0202 0.0055 -0.4368 0.1792 8 C :fxzz -0.0077 -0.0068 -0.1122 -0.0007 0.0187 -0.4390 0.3382 9 O :px -0.8159 0.4935 0.0055 -0.2651 -0.1387 -0.1722 -0.0243 10 O :px 0.0092 -0.0848 0.0154 -1.4589 0.1064 0.0209 -0.0858 11 O :px -0.0356 0.1927 0.0956 1.6329 -0.7107 0.3330 0.5345 12 O :dxz 0.0056 0.0039 -0.0017 0.0079 -0.0236 0.0026 -0.0023 13 O :dxz 0.0252 0.0088 -0.0286 0.0037 -0.0336 -0.3504 -1.0214 14 O :fxxx -0.0005 0.0066 -0.0023 0.1012 -0.0051 -0.0057 0.0074 15 O :fxyy -0.0005 0.0066 -0.0023 0.1012 -0.0051 -0.0057 0.0074 16 O :fxzz -0.0039 0.0057 0.0009 0.1021 -0.0147 -0.0052 0.0094 Orbital 8 9 10 11 1 C :px 0.0000 -0.1963 -0.1125 -0.1965 2 C :px -0.0000 0.3572 0.3255 3.5724 3 C :px 0.0000 0.1761 0.3100 -0.3919 4 C :dxz -0.0000 0.7261 -0.9370 0.0247 5 C :dxz 0.0000 -0.2132 0.8171 -0.3417 6 C :fxxx -0.2040 -0.0915 -0.1112 -0.4916 7 C :fxyy 0.6120 -0.0915 -0.1112 -0.4916 8 C :fxzz 0.0000 0.2567 0.3090 -0.9823 9 O :px 0.0000 -2.2664 -1.8314 -2.0237 10 O :px -0.0000 3.5006 2.7601 3.4416 11 O :px -0.0000 0.1329 -0.2553 0.3742 12 O :dxz 0.0000 -0.0051 -0.0112 0.0298 13 O :dxz 0.0000 0.4151 0.3488 -0.4439 14 O :fxxx -0.0043 -0.2637 -0.1832 -0.2239 15 O :fxyy 0.0128 -0.2637 -0.1832 -0.2239 16 O :fxzz 0.0000 -0.1914 -0.2421 -0.3193 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :py -0.3643 -0.8029 0.2355 0.2038 -0.0362 -4.2275 1.8211 2 C :py 0.0155 0.1307 1.6385 -0.2143 -0.1035 6.3025 -3.1877 3 C :py 0.0089 -0.3385 -1.4771 -0.5504 0.4538 0.3993 -0.4016 4 C :dyz -0.0163 0.0062 0.0093 0.0039 -0.0198 0.0203 0.1232 5 C :dyz -0.0425 0.0156 0.0188 -0.0065 1.1722 -0.2420 -0.6916 6 C :fxxy -0.0003 -0.0112 -0.1098 0.0202 0.0055 -0.4368 0.1792 7 C :fyyy -0.0003 -0.0112 -0.1098 0.0202 0.0055 -0.4368 0.1792 8 C :fyzz -0.0077 -0.0068 -0.1122 -0.0007 0.0187 -0.4390 0.3382 9 O :py -0.8159 0.4935 0.0055 -0.2651 -0.1387 -0.1722 -0.0243 10 O :py 0.0092 -0.0848 0.0154 -1.4589 0.1064 0.0209 -0.0858 11 O :py -0.0356 0.1927 0.0956 1.6329 -0.7107 0.3330 0.5345 12 O :dyz 0.0056 0.0039 -0.0017 0.0079 -0.0236 0.0026 -0.0023 13 O :dyz 0.0252 0.0088 -0.0286 0.0037 -0.0336 -0.3504 -1.0214 14 O :fxxy -0.0005 0.0066 -0.0023 0.1012 -0.0051 -0.0057 0.0074 15 O :fyyy -0.0005 0.0066 -0.0023 0.1012 -0.0051 -0.0057 0.0074 16 O :fyzz -0.0039 0.0057 0.0009 0.1021 -0.0147 -0.0052 0.0094 Orbital 8 9 10 11 1 C :py 0.0000 -0.1963 -0.1125 -0.1965 2 C :py -0.0000 0.3572 0.3255 3.5724 3 C :py 0.0000 0.1761 0.3100 -0.3919 4 C :dyz 0.0000 0.7261 -0.9370 0.0247 5 C :dyz 0.0000 -0.2132 0.8171 -0.3417 6 C :fxxy 0.6120 -0.0915 -0.1112 -0.4916 7 C :fyyy -0.2040 -0.0915 -0.1112 -0.4916 8 C :fyzz 0.0000 0.2567 0.3090 -0.9823 9 O :py -0.0000 -2.2664 -1.8314 -2.0237 10 O :py 0.0000 3.5006 2.7601 3.4416 11 O :py -0.0000 0.1329 -0.2553 0.3742 12 O :dyz 0.0000 -0.0051 -0.0112 0.0298 13 O :dyz 0.0000 0.4151 0.3488 -0.4439 14 O :fxxy 0.0128 -0.2637 -0.1832 -0.2239 15 O :fyyy -0.0043 -0.2637 -0.1832 -0.2239 16 O :fyzz 0.0000 -0.1914 -0.2421 -0.3193 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 C :dxy -0.0280 -0.0065 0.2056 1.1640 0.0010 -0.0239 2 C :dxy 0.9981 -0.2458 -0.0612 -0.6155 0.0763 0.0878 3 C :fxyz 0.0096 0.1320 0.9737 -0.1817 0.2165 0.0968 4 O :dxy 0.0024 -0.0142 -0.0102 0.0060 -0.0928 1.1656 5 O :dxy 0.0767 0.9870 -0.2835 0.1130 -0.0048 -0.6168 6 O :fxyz -0.0017 -0.0084 -0.0820 0.0028 1.0049 0.0938 Total CPU time used in SIRIUS : 0.45 seconds Total wall time used in SIRIUS : 0.09 seconds Date and time (Linux) : Wed Oct 9 14:43:11 2019 Host name : nazare070.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 165 Number of t2 amplitudes : 27297 Total number of amplitudes in ccsd : 27462 Iter. 1: Coupled cluster MP2 energy : -113.0701945033311517 Iter. 1: Coupled cluster CC2 energy : -113.0662859339565500 Iter. 2: Coupled cluster CC2 energy : -113.0884749610934676 Iter. 3: Coupled cluster CC2 energy : -113.1060375737097274 Iter. 4: Coupled cluster CC2 energy : -113.1054336903421245 Iter. 5: Coupled cluster CC2 energy : -113.1049868778164722 Iter. 6: Coupled cluster CC2 energy : -113.1052460710520080 Iter. 7: Coupled cluster CC2 energy : -113.1052207426091627 Iter. 8: Coupled cluster CC2 energy : -113.1052049647262123 Iter. 9: Coupled cluster CC2 energy : -113.1052057217188889 Iter. 10: Coupled cluster CC2 energy : -113.1052059266520899 Iter. 11: Coupled cluster CC2 energy : -113.1052063698569299 Iter. 12: Coupled cluster CC2 energy : -113.1052063121686615 Iter. 13: Coupled cluster CC2 energy : -113.1052063818474238 Iter. 14: Coupled cluster CC2 energy : -113.1052063873114406 CC2 energy converged to within 0.10D-07 is -113.105206387311 Final 2-norm of the CC vector function: 1.64075956D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.6336592789 Total MP2 energy: -113.0701945033 Total CC2 energy: -113.1052063873 +--------------------------------------------+ ! 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: 27462 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.136 Start vector guessed from diagonal ... selected element no.151 Start vector guessed from diagonal ... selected element no.109 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2379140237 6.4739699078 2 0.3012369672 8.1970748529 3 0.5046374759 13.7318842438 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.867292363613359 @@ 1 2 -112.803969420103670 @@ 1 3 -112.600568911397247 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4740 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7336 % Double Excitation Contribution : 6.2664 % ||T1||/||T2|| : 3.8676 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 | 136 | | -0.672316 | | 3 3 | 1 1 | 151 | | 0.672316 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.113586 | | 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | -0.054148 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.113586 | | 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | 0.054148 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.193632 Printed all double excitations greater than 0.050065 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2550 % Double Excitation Contribution : 10.7450 % ||T1||/||T2|| : 2.8821 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.215360 | | 1 1 | 3 5 | 111 | | -0.206707 | | 2 2 | 1 1 | 136 | | 0.615684 | | 3 3 | 1 1 | 151 | | 0.615684 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.118531 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.196998 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.118531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9561 Printed all single excitations greater than 0.188950 Printed all double excitations greater than 0.065559 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4283 % Double Excitation Contribution : 6.5717 % ||T1||/||T2|| : 3.7705 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.897401 | | 1 1 | 2 5 | 110 | | -0.230350 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 4 | 111 82 | 6187 | 0.061461 | | 2 1 2 1 | 1 1 1 4 | 136 82 | 9262 | 0.101407 | | 3 1 3 1 | 1 1 1 4 | 151 82 | 11407 | 0.101407 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | 0.063893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9417 Printed all single excitations greater than 0.193317 Printed all double excitations greater than 0.051271 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 54759 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.136 Start vector guessed from diagonal ... selected element no.151 Start vector guessed from diagonal ... selected element no.109 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1764703699 4.8020030381 2 0.2036981279 5.5429080209 3 0.4235356609 11.5249915961 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.928736017371676 @@ 1 2 -112.901508259421419 @@ 1 3 -112.681670726385647 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8020 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3157 % Double Excitation Contribution (+/-): 1.0401 % / 0.6442 % ||T1||/||T2|| : 7.6402 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 | 136 | | 0.684698 | | 3 3 | 1 1 | 151 | | 0.684698 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.078020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.198309 Printed all double excitations greater than 0.025956 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0171 % Double Excitation Contribution (+/-): 0.3692 % / 1.6138 % ||T1||/||T2|| : 7.0307 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 | 136 | | 0.686022 | | 3 3 | 1 1 | 151 | | -0.686022 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.090848 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.198007 Printed all double excitations greater than 0.028163 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.5250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4078 % Double Excitation Contribution (+/-): 0.5176 % / 1.0746 % ||T1||/||T2|| : 7.8617 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.887446 | | 1 1 | 3 5 | 111 | | -0.412144 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 136 82 | (+) 9262 | 0.034897 | | 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.043989 | | 3 1 3 1 | 1 1 1 4 | 151 82 | (+) 11407 | 0.034897 | | 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.043989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.198401 Printed all double excitations greater than 0.025236 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 76 Start vector guessed from diagonal ... selected element no. 77 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2327748179 6.3341250034 2 0.4426177701 12.0442422014 3 0.4874833302 13.2650961928 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.872431569445311 @@ 2 2 -112.662588617172787 @@ 2 3 -112.617723057155786 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9260 % Double Excitation Contribution : 6.0740 % ||T1||/||T2|| : 3.9324 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.947009 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.122211 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.102574 | | 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | -0.051188 | | 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | 0.067514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.193831 Printed all double excitations greater than 0.049291 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0442 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.4840 % Double Excitation Contribution : 11.5160 % ||T1||/||T2|| : 2.7719 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 | 76 | | -0.288640 | | 2 1 | 1 4 | 46 | | 0.862053 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 21 1 2 | 10 48 | 5086 | 0.069483 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.077146 | | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.152800 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.191699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9473 Printed all single excitations greater than 0.188132 Printed all double excitations greater than 0.067870 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5241 % Double Excitation Contribution : 6.4759 % ||T1||/||T2|| : 3.8003 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 | 76 | | 0.896928 | | 1 2 | 3 1 | 78 | | -0.276900 | | 2 1 | 1 4 | 46 | | 0.202942 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.128995 | | 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | -0.108830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.193416 Printed all double excitations greater than 0.050895 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 76 Start vector guessed from diagonal ... selected element no. 77 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1787883145 4.8650775181 2 0.3592369564 9.7753348429 3 0.4527194597 12.3191231583 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.926418072811657 @@ 2 2 -112.745969430915366 @@ 2 3 -112.652486927571360 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7041 % Double Excitation Contribution (+/-): 0.3798 % / 0.9162 % ||T1||/||T2|| : 8.7272 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.961139 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.034272 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | 0.034646 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.045162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.198700 Printed all double excitations greater than 0.022768 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1348 % Double Excitation Contribution (+/-): 0.7653 % / 2.0999 % ||T1||/||T2|| : 5.8225 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | -0.944497 | | 2 1 | 2 4 | 47 | | 0.203140 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.036151 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | -0.055345 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.072443 | | 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.057190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.197114 Printed all double excitations greater than 0.033854 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3191 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2165 % Double Excitation Contribution (+/-): 0.4662 % / 1.3172 % ||T1||/||T2|| : 7.4209 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 | 76 | | 0.906955 | | 1 2 | 3 1 | 78 | | -0.364800 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 16 8 1 5 | 91 116 | (-) 12511 | 0.058610 | | 4 1 3 1 | 4 8 1 5 | 106 116 | (+) 12526 | -0.045346 | | 4 1 3 1 | 4 8 1 5 | 106 116 | (-) 12526 | 0.051876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.198208 Printed all double excitations greater than 0.026709 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no. 83 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2327748179 6.3341250034 2 0.4426177701 12.0442422014 3 0.4874833302 13.2650961928 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.872431569445325 @@ 3 2 -112.662588617172801 @@ 3 3 -112.617723057155786 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9260 % Double Excitation Contribution : 6.0740 % ||T1||/||T2|| : 3.9324 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.947009 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.102574 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.122211 | | 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | -0.051188 | | 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | 0.067514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.193831 Printed all double excitations greater than 0.049291 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0442 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.4840 % Double Excitation Contribution : 11.5160 % ||T1||/||T2|| : 2.7719 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 | 82 | | -0.288640 | | 3 1 | 1 4 | 46 | | 0.862053 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 21 2 2 | 25 48 | 5101 | 0.069483 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.077146 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.191699 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.152800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9473 Printed all single excitations greater than 0.188132 Printed all double excitations greater than 0.067870 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5241 % Double Excitation Contribution : 6.4759 % ||T1||/||T2|| : 3.8003 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 | 82 | | 0.896928 | | 1 3 | 3 1 | 84 | | -0.276900 | | 3 1 | 1 4 | 46 | | 0.202942 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | -0.108830 | | 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.128995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.193416 Printed all double excitations greater than 0.050895 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no. 83 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1787883145 4.8650775181 2 0.3592369564 9.7753348429 3 0.4527194597 12.3191231583 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.926418072811671 @@ 3 2 -112.745969430915395 @@ 3 3 -112.652486927571360 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7041 % Double Excitation Contribution (+/-): 0.3798 % / 0.9162 % ||T1||/||T2|| : 8.7272 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.961139 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.045162 | | 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.034272 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | -0.034646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.198700 Printed all double excitations greater than 0.022768 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1348 % Double Excitation Contribution (+/-): 0.7653 % / 2.0999 % ||T1||/||T2|| : 5.8225 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | -0.944497 | | 3 1 | 2 4 | 47 | | 0.203140 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.036151 | | 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.057190 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | 0.072443 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | 0.055345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.197114 Printed all double excitations greater than 0.033854 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3191 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2165 % Double Excitation Contribution (+/-): 0.4662 % / 1.3172 % ||T1||/||T2|| : 7.4209 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 | 82 | | 0.906955 | | 1 3 | 3 1 | 84 | | -0.364800 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 18 1 5 | 1 126 | (-) 13501 | 0.051876 | | 3 1 1 1 | 1 18 2 5 | 16 126 | (-) 13516 | 0.058610 | | 4 1 1 2 | 4 8 3 1 | 16 83 | (+) 22756 | 0.045346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.198208 Printed all double excitations greater than 0.026709 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 21624 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2267139192 6.1691995609 2 0.2379149636 6.4739954840 3 0.6248068103 17.0018581725 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.878492468116889 @@ 4 2 -112.867291423703804 @@ 4 3 -112.480399576996547 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5406 % Double Excitation Contribution : 7.4594 % ||T1||/||T2|| : 3.5222 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.667678 | | 3 2 | 1 1 | 31 | | 0.667703 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.101107 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.101103 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.101104 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.101106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.192396 Printed all double excitations greater than 0.054624 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4740 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1972 % Double Excitation Contribution : 8.8028 % ||T1||/||T2|| : 3.2187 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.663165 | | 3 2 | 1 1 | 31 | | 0.663148 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.108127 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.108131 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.115939 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.115935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.190994 Printed all double excitations greater than 0.059339 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2734 % Double Excitation Contribution : 10.7266 % ||T1||/||T2|| : 2.8849 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | 0.651815 | | 3 2 | 2 1 | 32 | | 0.651787 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 22 1 5 | 1 130 | 19405 | -0.131665 | | 3 1 2 1 | 1 7 1 4 | 31 88 | 16915 | -0.131660 | | 2 1 3 1 | 1 7 1 4 | 46 88 | 16930 | -0.126714 | | 2 1 3 1 | 1 21 1 5 | 46 129 | 19390 | -0.126718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.188969 Printed all double excitations greater than 0.065503 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 43188 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2036969590 5.5428762143 2 0.2248127514 6.1174661528 3 0.6256340566 17.0243686896 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.901509428292954 @@ 4 2 -112.880393635942454 @@ 4 3 -112.479572330688796 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0170 % Double Excitation Contribution (+/-): 0.3692 % / 1.6138 % ||T1||/||T2|| : 7.0306 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.686043 | | 3 2 | 1 1 | 31 | | 0.686002 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.043415 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.043420 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.047428 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.047425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.198007 Printed all double excitations greater than 0.028164 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5657 % Double Excitation Contribution (+/-): 0.4065 % / 2.0278 % ||T1||/||T2|| : 6.3308 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.685676 | | 3 2 | 1 1 | 31 | | -0.685657 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.047732 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.047732 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.055785 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.055782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.197551 Printed all double excitations greater than 0.031205 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4901 % Double Excitation Contribution (+/-): 0.9055 % / 2.6044 % ||T1||/||T2|| : 5.2432 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | 0.678915 | | 3 2 | 2 1 | 32 | | 0.679032 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 4 | 2 86 | (+) 16766 | 0.046846 | | 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | 0.065684 | | 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | 0.065692 | | 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | 0.063117 | | 2 1 3 1 | 1 21 1 5 | 46 129 | (+) 19390 | -0.046839 | | 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | 0.063109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.196459 Printed all double excitations greater than 0.037469 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 165 Number of t2 amplitudes : 27297 Total number of amplitudes in ccsd : 27462 Iter. 1: Coupled cluster RSTAR energy : -113.1052063873114406 Iter. 1: Coupled cluster CCSD energy : -113.0216112825858090 Iter. 2: Coupled cluster CCSD energy : -113.0488852718646484 Iter. 3: Coupled cluster CCSD energy : -113.0573712129155979 Iter. 4: Coupled cluster CCSD energy : -113.0573964838569196 Iter. 5: Coupled cluster CCSD energy : -113.0571068064706708 Iter. 6: Coupled cluster CCSD energy : -113.0568278305562160 Iter. 7: Coupled cluster CCSD energy : -113.0566963998039114 Iter. 8: Coupled cluster CCSD energy : -113.0566922951058615 Iter. 9: Coupled cluster CCSD energy : -113.0566843397293013 Iter. 10: Coupled cluster CCSD energy : -113.0566868367952651 Iter. 11: Coupled cluster CCSD energy : -113.0566850950950339 Iter. 12: Coupled cluster CCSD energy : -113.0566850533016492 Iter. 13: Coupled cluster CCSD energy : -113.0566849611760176 Iter. 14: Coupled cluster CCSD energy : -113.0566849521626125 CCSD energy converged to within 0.10D-07 is -113.056684952163 Final 2-norm of the CC vector function: 4.03251513D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.6336592789 Total RSTAR energy: -113.1052063873 Total CCSD energy: -113.0566849522 +--------------------------------------------+ ! 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: 27462 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 0.1996018340 5.4314421953 2 0.3281799454 8.9302305856 3 0.5211025499 14.1799216986 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.857083118115000 @@ 1 2 -112.728505006713860 @@ 1 3 -112.535582402244586 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3910 % Double Excitation Contribution : 7.6090 % ||T1||/||T2|| : 3.4846 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 | 136 | | -0.667562 | | 3 3 | 1 1 | 151 | | 0.667562 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.130720 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.130720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.192240 Printed all double excitations greater than 0.055169 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7528 % Double Excitation Contribution : 8.2472 % ||T1||/||T2|| : 3.3355 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.297780 | | 1 1 | 3 5 | 111 | | -0.270750 | | 2 2 | 1 1 | 136 | | 0.596813 | | 3 3 | 1 1 | 151 | | 0.596813 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.115660 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.117804 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.115660 | | 2 3 3 2 | 1 1 1 1 | 46 31 | 26533 | -0.073022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.191575 Printed all double excitations greater than 0.057436 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5741 % Double Excitation Contribution : 9.4259 % ||T1||/||T2|| : 3.0999 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.831006 | | 1 1 | 2 5 | 110 | | -0.275346 | | 2 2 | 1 1 | 136 | | -0.197868 | | 3 3 | 1 1 | 151 | | -0.197868 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 136 82 | 9262 | 0.083868 | | 3 1 3 1 | 1 1 1 4 | 151 82 | 11407 | 0.083868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9267 Printed all single excitations greater than 0.190341 Printed all double excitations greater than 0.061403 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 54759 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 0.1441690568 3.9230395946 2 0.1727897676 4.7018487547 3 0.4165566095 11.3350819474 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.912515895404127 @@ 1 2 -112.883895184527134 @@ 1 3 -112.640128342620841 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5625 % Double Excitation Contribution (+/-): 0.7254 % / 0.7121 % ||T1||/||T2|| : 8.2804 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 | 136 | | 0.685412 | | 3 3 | 1 1 | 151 | | 0.685412 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.061938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.198557 Printed all double excitations greater than 0.023979 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.7018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1651 % Double Excitation Contribution (+/-): 0.2276 % / 1.6073 % ||T1||/||T2|| : 7.3144 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 | 136 | | 0.686759 | | 3 3 | 1 1 | 151 | | -0.686759 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.087165 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.198157 Printed all double excitations greater than 0.027091 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3329 % Double Excitation Contribution (+/-): 0.2823 % / 1.3848 % ||T1||/||T2|| : 7.6801 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.860186 | | 1 1 | 3 5 | 111 | | -0.459834 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.038824 | | 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.038824 | | 2 2 1 1 | 1 1 5 4 | 61 46 | (-) 15571 | 0.026294 | | 3 3 1 1 | 1 1 5 4 | 61 46 | (-) 21457 | 0.026294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.198326 Printed all double excitations greater than 0.025823 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 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 0.2209995855 6.0137046314 2 0.4185062763 11.3881350780 3 0.4623226926 12.5804404171 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.835685366658652 @@ 2 2 -112.638178675886067 @@ 2 3 -112.594362259570943 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2871 % Double Excitation Contribution : 5.7129 % ||T1||/||T2|| : 4.0625 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.947220 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.106024 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.073280 | | 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | -0.053236 | | 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | 0.067193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.194203 Printed all double excitations greater than 0.047803 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.1242 % Double Excitation Contribution : 28.8758 % ||T1||/||T2|| : 1.5694 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 | 76 | | -0.318478 | | 2 1 | 1 4 | 46 | | 0.747967 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.126193 | | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.163787 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.366603 | | 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.206846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9385 Printed all single excitations greater than 0.168670 Printed all double excitations greater than 0.107472 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0838 % Double Excitation Contribution : 10.9162 % ||T1||/||T2|| : 2.8567 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 | 76 | | 0.836441 | | 1 2 | 3 1 | 78 | | -0.340762 | | 2 1 | 1 4 | 46 | | 0.241529 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.077675 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.112643 | | 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.131042 | | 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | -0.079251 | | 4 3 1 1 | 1 11 1 4 | 1 56 | 21121 | -0.074478 | | 2 3 3 1 | 1 10 1 4 | 46 55 | 21106 | -0.068526 | | 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.109446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.188768 Printed all double excitations greater than 0.066079 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 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 0.1630825132 4.4377009253 2 0.3492471130 9.5034973750 3 0.4201874029 11.4338808616 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.893602438936725 @@ 2 2 -112.707437839201120 @@ 2 3 -112.636497549221900 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7111 % Double Excitation Contribution (+/-): 0.2237 % / 1.0652 % ||T1||/||T2|| : 8.7514 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.960497 | | 2 1 | 2 5 | 62 | | -0.199879 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | 0.025112 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.040720 | | 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.029661 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.023860 | | 2 1 3 3 | 1 1 1 1 | 46 82 | (-) 22726 | -0.022924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.198707 Printed all double excitations greater than 0.022706 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2904 % Double Excitation Contribution (+/-): 0.3977 % / 3.3119 % ||T1||/||T2|| : 5.0948 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | -0.933067 | | 2 1 | 2 4 | 47 | | 0.200805 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.041638 | | 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.042831 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | -0.045779 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.096957 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | 0.082657 | | 2 1 3 3 | 1 1 1 1 | 46 82 | (-) 22726 | 0.048173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.196255 Printed all double excitations greater than 0.038520 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.4339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3614 % Double Excitation Contribution (+/-): 0.2963 % / 2.3423 % ||T1||/||T2|| : 6.0744 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 | 76 | | 0.869046 | | 1 2 | 3 1 | 78 | | -0.424791 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.043848 | | 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | -0.043196 | | 1 1 2 1 | 16 8 1 5 | 91 116 | (-) 12511 | 0.064901 | | 4 1 3 1 | 4 8 1 5 | 106 116 | (-) 12526 | 0.042579 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | 0.042977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.197344 Printed all double excitations greater than 0.032488 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 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 0.2209995855 6.0137046314 2 0.4185062763 11.3881350780 3 0.4623226926 12.5804404171 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.835685366658637 @@ 3 2 -112.638178675886053 @@ 3 3 -112.594362259570957 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2871 % Double Excitation Contribution : 5.7129 % ||T1||/||T2|| : 4.0625 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.947220 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.073280 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.106024 | | 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | -0.053236 | | 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | 0.067193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.194203 Printed all double excitations greater than 0.047803 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.1242 % Double Excitation Contribution : 28.8758 % ||T1||/||T2|| : 1.5694 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 | 82 | | -0.318478 | | 3 1 | 1 4 | 46 | | 0.747967 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.126193 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.366603 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.163787 | | 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.206846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9385 Printed all single excitations greater than 0.168670 Printed all double excitations greater than 0.107472 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0838 % Double Excitation Contribution : 10.9162 % ||T1||/||T2|| : 2.8567 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 | 82 | | 0.836441 | | 1 3 | 3 1 | 84 | | -0.340762 | | 3 1 | 1 4 | 46 | | 0.241529 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.112643 | | 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | -0.079251 | | 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.131042 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.077675 | | 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.109446 | | 4 1 1 2 | 1 8 1 1 | 1 83 | 22741 | -0.074478 | | 2 1 3 2 | 1 7 1 1 | 46 82 | 22726 | -0.068526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.188768 Printed all double excitations greater than 0.066079 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 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 0.1630825132 4.4377009253 2 0.3492471130 9.5034973750 3 0.4201874029 11.4338808616 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.893602438936725 @@ 3 2 -112.707437839201106 @@ 3 3 -112.636497549221900 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7111 % Double Excitation Contribution (+/-): 0.2237 % / 1.0652 % ||T1||/||T2|| : 8.7514 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.960497 | | 3 1 | 2 5 | 62 | | -0.199879 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.040720 | | 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.029661 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.023860 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | -0.025112 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (-) 21106 | -0.022924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.198707 Printed all double excitations greater than 0.022706 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2904 % Double Excitation Contribution (+/-): 0.3977 % / 3.3119 % ||T1||/||T2|| : 5.0948 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | -0.933067 | | 3 1 | 2 4 | 47 | | 0.200805 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.041638 | | 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.042831 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | 0.096957 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | 0.045779 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | 0.082657 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (-) 21106 | 0.048173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.196255 Printed all double excitations greater than 0.038520 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.4339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3614 % Double Excitation Contribution (+/-): 0.2963 % / 2.3423 % ||T1||/||T2|| : 6.0744 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 | 82 | | 0.869046 | | 1 3 | 3 1 | 84 | | -0.424791 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.043848 | | 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.043196 | | 3 1 1 1 | 1 18 1 5 | 1 126 | (-) 13501 | 0.042579 | | 3 1 1 1 | 1 18 2 5 | 16 126 | (-) 13516 | 0.064901 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | 0.042977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.197344 Printed all double excitations greater than 0.032488 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 21624 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 0.1959364676 5.3317025017 2 0.1996020133 5.4314470720 3 0.5669338338 15.4270543734 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.860748484524152 @@ 4 2 -112.857082938898557 @@ 4 3 -112.489751118352785 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0084 % Double Excitation Contribution : 7.9916 % ||T1||/||T2|| : 3.3931 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.666003 | | 3 2 | 1 1 | 31 | | 0.666003 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.107790 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.107790 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.107790 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.107790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.191842 Printed all double excitations greater than 0.056539 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1706 % Double Excitation Contribution : 10.8294 % ||T1||/||T2|| : 2.8695 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.655825 | | 3 2 | 1 1 | 31 | | 0.655825 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.122118 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.122119 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.134727 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.134727 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.188860 Printed all double excitations greater than 0.065816 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7560 % Double Excitation Contribution : 98.2440 % ||T1||/||T2|| : 0.1337 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | 0.123300 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.921461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9297 Printed all single excitations greater than 0.026503 Printed all double excitations greater than 0.198236 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 43188 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 0.1727907009 4.7018741496 2 0.1894545709 5.1553211204 3 0.5227412832 14.2245138998 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.883894251282427 @@ 4 2 -112.867230381215393 @@ 4 3 -112.533943668953739 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1652 % Double Excitation Contribution (+/-): 0.2276 % / 1.6072 % ||T1||/||T2|| : 7.3144 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.686758 | | 3 2 | 1 1 | 31 | | 0.686758 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.038166 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.038166 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.048993 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.048993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.198157 Printed all double excitations greater than 0.027091 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.1553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4267 % Double Excitation Contribution (+/-): 0.2243 % / 2.3490 % ||T1||/||T2|| : 6.1531 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.685446 | | 3 2 | 1 1 | 31 | | -0.685446 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.045393 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.045393 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.063103 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.063103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.197410 Printed all double excitations greater than 0.032083 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6342 % Double Excitation Contribution (+/-): 7.3697 % / 91.9960 % ||T1||/||T2|| : 0.0799 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.055098 | | 3 2 | 1 1 | 31 | | -0.055098 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 46 46 | (-) 4906 | 0.202586 | | 3 2 1 1 | 1 1 4 5 | 46 61 | (+) 6526 | -0.248461 | | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.881322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9410 Printed all single excitations greater than 0.015928 Printed all double excitations greater than 0.199365 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 165 Number of t2 amplitudes : 27297 Total number of amplitudes in ccsd : 27462 Iter. 1: Coupled cluster RSTAR energy : -113.0566849521626125 Iter. 1: Coupled cluster CC3 energy : -113.1000254961627860 Iter. 2: Coupled cluster CC3 energy : -113.0940831443330268 Iter. 3: Coupled cluster CC3 energy : -113.0962165419479817 Iter. 4: Coupled cluster CC3 energy : -113.0972635106644333 Iter. 5: Coupled cluster CC3 energy : -113.0972105717399359 Iter. 6: Coupled cluster CC3 energy : -113.0972678258037689 Iter. 7: Coupled cluster CC3 energy : -113.0972780098196608 Iter. 8: Coupled cluster CC3 energy : -113.0972779390267675 Iter. 9: Coupled cluster CC3 energy : -113.0972780770005102 Iter. 10: Coupled cluster CC3 energy : -113.0972779540606012 Iter. 11: Coupled cluster CC3 energy : -113.0972780864087781 Iter. 12: Coupled cluster CC3 energy : -113.0972781349808827 Iter. 13: Coupled cluster CC3 energy : -113.0972781588839950 Iter. 14: Coupled cluster CC3 energy : -113.0972781618070115 CC3 energy converged to within 0.10D-07 is -113.097278161807 Final 2-norm of the CC vector function: 5.77322249D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.6336592789 Total RSTAR energy: -113.0566849522 Total CC3 energy: -113.0972781618 +--------------------------------------------+ ! 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: 27462 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= 0.521103 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2077474010 5.6530943468 2 0.3273679874 8.9081360823 3 0.4898848646 13.3304452692 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.889530760823874 @@ 1 2 -112.769910174437967 @@ 1 3 -112.607393297208603 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5215 % Double Excitation Contribution : 11.4785 % ||T1||/||T2|| : 2.7770 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 | 136 | | -0.653444 | | 3 3 | 1 1 | 151 | | 0.653444 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.172681 | | 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | -0.080959 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.172681 | | 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | 0.080959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.188172 Printed all double excitations greater than 0.067760 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9081 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.8246 % Double Excitation Contribution : 20.1754 % ||T1||/||T2|| : 1.9891 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.310209 | | 1 1 | 3 5 | 111 | | -0.266290 | | 2 2 | 1 1 | 136 | | 0.540907 | | 3 3 | 1 1 | 151 | | 0.540907 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.189482 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.237331 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.189482 | | 2 3 3 2 | 1 1 1 1 | 46 31 | 26533 | -0.115809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9454 Printed all single excitations greater than 0.178689 Printed all double excitations greater than 0.089834 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 52.4391 % Double Excitation Contribution : 47.5609 % ||T1||/||T2|| : 1.0500 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.618991 | | 1 1 | 2 5 | 110 | | -0.317842 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.183746 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.183746 | | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | -0.268553 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.268551 | | 2 3 3 2 | 1 1 1 1 | 46 31 | 26533 | 0.374573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9145 Printed all single excitations greater than 0.144830 Printed all double excitations greater than 0.137929 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= 0.489885 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207980 5.659427 2 0.326869 8.894565 3 0.491244 13.367427 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= 0.491244 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207977 5.659332 2 0.326888 8.895084 3 0.491189 13.365923 Converged root to diff. 0.000055 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.606089524270828 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6654 % Double Excitation Contribution : 11.3346 % ||T1||/||T2|| : 2.7969 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 | 136 | | -0.653997 | | 3 3 | 1 1 | 151 | | 0.653997 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.171107 | | 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | -0.080166 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.171107 | | 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | 0.080166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.188325 Printed all double excitations greater than 0.067334 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.5858 % Double Excitation Contribution : 19.4142 % ||T1||/||T2|| : 2.0374 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.308435 | | 1 1 | 3 5 | 111 | | -0.265893 | | 2 2 | 1 1 | 136 | | 0.545190 | | 3 3 | 1 1 | 151 | | 0.545190 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.185957 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.229149 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.185957 | | 2 3 3 2 | 1 1 1 1 | 46 31 | 26533 | -0.116180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9463 Printed all single excitations greater than 0.179539 Printed all double excitations greater than 0.088123 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 54.5782 % Double Excitation Contribution : 45.4218 % ||T1||/||T2|| : 1.0962 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.628676 | | 1 1 | 2 5 | 110 | | -0.327931 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.176601 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.176601 | | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | -0.271714 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.271700 | | 2 3 3 2 | 1 1 1 1 | 46 31 | 26533 | 0.346612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9127 Printed all single excitations greater than 0.147754 Printed all double excitations greater than 0.134791 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= 0.326888 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209076 5.689256 2 0.325476 8.856643 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= 0.325476 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209087 5.689556 2 0.325472 8.856542 Converged root to diff. 0.000004 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.771806224410142 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2886 % Double Excitation Contribution : 10.7114 % ||T1||/||T2|| : 2.8872 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 | 136 | | -0.656382 | | 3 3 | 1 1 | 151 | | 0.656382 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.164235 | | 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | -0.076616 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.164235 | | 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | 0.076616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.188985 Printed all double excitations greater than 0.065456 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.4941 % Double Excitation Contribution : 16.5059 % ||T1||/||T2|| : 2.2491 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.301523 | | 1 1 | 3 5 | 111 | | -0.264155 | | 2 2 | 1 1 | 136 | | 0.561284 | | 3 3 | 1 1 | 151 | | 0.561284 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.171227 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.196864 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.171227 | | 2 3 3 2 | 1 1 1 1 | 46 31 | 26533 | -0.115915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9495 Printed all single excitations greater than 0.182750 Printed all double excitations greater than 0.081255 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.209087 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209773 5.708208 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.209773 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209772 5.708174 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.887506629660749 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6300 % Double Excitation Contribution : 10.3700 % ||T1||/||T2|| : 2.9399 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 | 136 | | -0.657684 | | 3 3 | 1 1 | 151 | | 0.657684 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.160405 | | 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | -0.074583 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.160405 | | 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | 0.074583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.189346 Printed all double excitations greater than 0.064405 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 54759 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= 0.416557 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1609974813 4.3809643202 2 0.1864060018 5.0723653347 3 0.4075704316 11.0905556059 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.936280680518763 @@ 1 2 -112.910872159981935 @@ 1 3 -112.689707730242816 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3810 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6613 % Double Excitation Contribution (+/-): 1.4980 % / 0.8406 % ||T1||/||T2|| : 6.4621 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 | 136 | | 0.682445 | | 3 3 | 1 1 | 151 | | 0.682445 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.099061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.197647 Printed all double excitations greater than 0.030585 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.0724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9394 % Double Excitation Contribution (+/-): 0.2570 % / 2.8036 % ||T1||/||T2|| : 5.6279 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 | 136 | | 0.682531 | | 3 3 | 1 1 | 151 | | -0.682531 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.128453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.196916 Printed all double excitations greater than 0.034989 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6206 % Double Excitation Contribution (+/-): 0.3617 % / 2.0176 % ||T1||/||T2|| : 6.4053 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.866534 | | 1 1 | 3 5 | 111 | | -0.434453 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.047082 | | 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.047082 | | 2 2 1 1 | 1 1 5 4 | 61 46 | (-) 15571 | 0.036709 | | 3 3 1 1 | 1 1 5 4 | 61 46 | (-) 21457 | 0.036709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.197606 Printed all double excitations greater than 0.030850 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= 0.407570 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160967 4.380135 2 0.186414 5.072571 3 0.407661 11.093017 Converged root to diff. -0.000090 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.689617264627458 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3801 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6729 % Double Excitation Contribution (+/-): 1.4871 % / 0.8400 % ||T1||/||T2|| : 6.4786 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 | 136 | | 0.682489 | | 3 3 | 1 1 | 151 | | 0.682489 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.098606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.197659 Printed all double excitations greater than 0.030510 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.0726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9536 % Double Excitation Contribution (+/-): 0.2566 % / 2.7898 % ||T1||/||T2|| : 5.6414 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 | 136 | | 0.682584 | | 3 3 | 1 1 | 151 | | -0.682584 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.128018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.196930 Printed all double excitations greater than 0.034908 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6245 % Double Excitation Contribution (+/-): 0.3610 % / 2.0146 % ||T1||/||T2|| : 6.4106 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.866562 | | 1 1 | 3 5 | 111 | | -0.434490 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.047016 | | 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.047016 | | 2 2 1 1 | 1 1 5 4 | 61 46 | (-) 15571 | 0.036675 | | 3 3 1 1 | 1 1 5 4 | 61 46 | (-) 21457 | 0.036675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.197610 Printed all double excitations greater than 0.030826 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= 0.186414 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160384 4.364263 2 0.186620 5.078184 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= 0.186620 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160385 4.364301 2 0.186621 5.078215 Converged root to diff. -0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.910657205041105 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8936 % Double Excitation Contribution (+/-): 1.2732 % / 0.8332 % ||T1||/||T2|| : 6.8172 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 | 136 | | 0.683312 | | 3 3 | 1 1 | 151 | | 0.683312 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.088968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.197882 Printed all double excitations greater than 0.029027 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.0782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2354 % Double Excitation Contribution (+/-): 0.2543 % / 2.5103 % ||T1||/||T2|| : 5.9306 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 | 136 | | 0.683656 | | 3 3 | 1 1 | 151 | | -0.683656 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.118570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.197216 Printed all double excitations greater than 0.033254 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.160385 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160339 4.363051 Converged root to diff. 0.000046 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.936938998140221 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9131 % Double Excitation Contribution (+/-): 1.2545 % / 0.8324 % ||T1||/||T2|| : 6.8496 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 | 136 | | 0.683384 | | 3 3 | 1 1 | 151 | | 0.683384 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.088088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.197902 Printed all double excitations greater than 0.028893 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 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= 0.462323 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2214805772 6.0267930823 2 0.3761491611 10.2355393435 3 0.4597281580 12.5098395399 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.875797584568573 @@ 2 2 -112.721129000688350 @@ 2 3 -112.637550003789741 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6109 % Double Excitation Contribution : 8.3891 % ||T1||/||T2|| : 3.3046 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.937522 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.143952 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.106350 | | 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | -0.060567 | | 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | 0.074967 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.061432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.191427 Printed all double excitations greater than 0.057928 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 41.3212 % Double Excitation Contribution : 58.6788 % ||T1||/||T2|| : 0.8392 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.613666 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.274171 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.546469 | | 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.341393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9311 Printed all single excitations greater than 0.128563 Printed all double excitations greater than 0.153204 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 66.5146 % Double Excitation Contribution : 33.4854 % ||T1||/||T2|| : 1.4094 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 | 76 | | 0.733344 | | 1 2 | 3 1 | 78 | | -0.315384 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.151257 | | 4 3 1 1 | 1 11 1 4 | 1 56 | 21121 | -0.366256 | | 2 3 3 1 | 1 10 1 4 | 46 55 | 21106 | -0.160771 | | 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.261579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9426 Printed all single excitations greater than 0.163113 Printed all double excitations greater than 0.115733 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= 0.459728 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.221498 6.027278 2 0.376244 10.238118 3 0.459763 12.510785 Converged root to diff. -0.000035 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.637515253849642 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6185 % Double Excitation Contribution : 8.3815 % ||T1||/||T2|| : 3.3062 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.937559 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.143873 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.106271 | | 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | -0.060557 | | 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | 0.074956 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.061338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.191435 Printed all double excitations greater than 0.057901 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 41.3560 % Double Excitation Contribution : 58.6440 % ||T1||/||T2|| : 0.8398 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.613896 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.273927 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.546252 | | 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.341361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9310 Printed all single excitations greater than 0.128617 Printed all double excitations greater than 0.153159 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 66.6525 % Double Excitation Contribution : 33.3475 % ||T1||/||T2|| : 1.4138 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 | 76 | | 0.734242 | | 1 2 | 3 1 | 78 | | -0.315681 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.151342 | | 4 3 1 1 | 1 11 1 4 | 1 56 | 21121 | -0.365090 | | 2 3 3 1 | 1 10 1 4 | 46 55 | 21106 | -0.160522 | | 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.260787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9427 Printed all single excitations greater than 0.163282 Printed all double excitations greater than 0.115495 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= 0.376244 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222062 6.042611 2 0.379104 10.315934 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= 0.379104 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222042 6.042079 2 0.379010 10.313400 Converged root to diff. 0.000093 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.718267669431995 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8388 % Double Excitation Contribution : 8.1612 % ||T1||/||T2|| : 3.3546 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.938571 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.141325 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.103714 | | 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | -0.060300 | | 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | 0.074747 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.059122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.191665 Printed all double excitations greater than 0.057135 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3134 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 42.3391 % Double Excitation Contribution : 57.6609 % ||T1||/||T2|| : 0.8569 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.620340 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.266413 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.540218 | | 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.340647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9293 Printed all single excitations greater than 0.130137 Printed all double excitations greater than 0.151870 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.222042 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223059 6.069750 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.223059 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223053 6.069586 Converged root to diff. 0.000006 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.874224983968787 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1766 % Double Excitation Contribution : 7.8234 % ||T1||/||T2|| : 3.4325 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.940083 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.137263 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.099736 | | 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | -0.059836 | | 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | 0.074353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.192017 Printed all double excitations greater than 0.055941 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 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= 0.420187 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1630992073 4.4381551951 2 0.3325189372 9.0483005562 3 0.3871393639 10.5345979734 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.934178954473225 @@ 2 2 -112.764759224643740 @@ 2 3 -112.710138797923946 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9912 % Double Excitation Contribution (+/-): 0.3528 % / 1.6560 % ||T1||/||T2|| : 6.9844 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.955212 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | 0.038261 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.057815 | | 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.038764 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.041714 | | 2 1 3 3 | 1 1 1 1 | 46 82 | (-) 22726 | -0.033702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.197981 Printed all double excitations greater than 0.028346 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.5047 % Double Excitation Contribution (+/-): 2.2392 % / 12.2561 % ||T1||/||T2|| : 2.4287 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | -0.868805 | | 2 1 | 1 5 | 61 | | 0.222418 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.082850 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | -0.133488 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.199113 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | 0.213068 | | 2 1 3 3 | 1 1 1 1 | 46 82 | (-) 22726 | 0.091334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.184937 Printed all double excitations greater than 0.076145 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.4827 % Double Excitation Contribution (+/-): 9.5237 % / 51.9936 % ||T1||/||T2|| : 0.7909 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 | 76 | | -0.213563 | | 1 2 | 3 1 | 78 | | 0.129037 | | 2 1 | 1 4 | 46 | | -0.530350 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.267097 | | 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.441962 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.470545 | | 2 1 3 3 | 1 1 1 1 | 46 82 | (-) 22726 | -0.169254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9275 Printed all single excitations greater than 0.124069 Printed all double excitations greater than 0.156866 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= 0.387139 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.163392 4.446118 2 0.333253 9.068288 3 0.388373 10.568174 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= 0.388373 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.163385 4.445928 2 0.333250 9.068183 3 0.388335 10.567146 Converged root to diff. 0.000038 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.708942665839473 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0083 % Double Excitation Contribution (+/-): 0.3496 % / 1.6421 % ||T1||/||T2|| : 7.0149 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.955386 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | 0.037927 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.057446 | | 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.038421 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.041419 | | 2 1 3 3 | 1 1 1 1 | 46 82 | (-) 22726 | -0.033554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.197998 Printed all double excitations greater than 0.028226 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.8636 % Double Excitation Contribution (+/-): 2.1451 % / 11.9913 % ||T1||/||T2|| : 2.4645 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | -0.871584 | | 2 1 | 1 5 | 61 | | 0.218713 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.081690 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | -0.130384 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.196162 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | 0.210742 | | 2 1 3 3 | 1 1 1 1 | 46 82 | (-) 22726 | 0.090946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.185325 Printed all double excitations greater than 0.075197 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.4112 % Double Excitation Contribution (+/-): 9.5923 % / 51.9965 % ||T1||/||T2|| : 0.7897 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 | 76 | | -0.221140 | | 1 2 | 3 1 | 78 | | 0.132946 | | 2 1 | 1 4 | 46 | | -0.525420 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.268127 | | 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.439987 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.471933 | | 2 1 3 3 | 1 1 1 1 | 46 82 | (-) 22726 | -0.171345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9275 Printed all single excitations greater than 0.123954 Printed all double excitations greater than 0.156957 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= 0.333250 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.163852 4.458629 2 0.334377 9.098854 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= 0.334377 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.163845 4.458460 2 0.334360 9.098385 Converged root to diff. 0.000017 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.762918650481566 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0341 % Double Excitation Contribution (+/-): 0.3450 % / 1.6209 % ||T1||/||T2|| : 7.0616 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.955662 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | 0.037420 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.056866 | | 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.037944 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.040964 | | 2 1 3 3 | 1 1 1 1 | 46 82 | (-) 22726 | -0.033320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.198024 Printed all double excitations greater than 0.028042 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.4125 % Double Excitation Contribution (+/-): 2.0050 % / 11.5825 % ||T1||/||T2|| : 2.5218 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | -0.875794 | | 2 1 | 1 5 | 61 | | 0.212883 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.079922 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | -0.125615 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.191817 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | 0.206872 | | 2 1 3 3 | 1 1 1 1 | 46 82 | (-) 22726 | 0.090195 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.185917 Printed all double excitations greater than 0.073722 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.163845 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.165165 4.494362 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.165165 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.165159 4.494214 Converged root to diff. 0.000005 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.932118833230646 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1066 % Double Excitation Contribution (+/-): 0.3326 % / 1.5609 % ||T1||/||T2|| : 7.1982 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.956400 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | 0.036055 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.055302 | | 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.036482 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.039557 | | 2 1 3 3 | 1 1 1 1 | 46 82 | (-) 22726 | -0.032586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.198098 Printed all double excitations greater than 0.027520 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 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= 0.462323 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2214805772 6.0267930823 2 0.3761491611 10.2355393435 3 0.4597281580 12.5098395399 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.875797584568559 @@ 3 2 -112.721129000688336 @@ 3 3 -112.637550003789755 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6109 % Double Excitation Contribution : 8.3891 % ||T1||/||T2|| : 3.3046 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.937522 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.106350 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.143952 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.061432 | | 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | -0.060567 | | 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | 0.074967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.191427 Printed all double excitations greater than 0.057928 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 41.3212 % Double Excitation Contribution : 58.6788 % ||T1||/||T2|| : 0.8392 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.613666 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.546469 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.274171 | | 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.341393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9311 Printed all single excitations greater than 0.128563 Printed all double excitations greater than 0.153204 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 66.5146 % Double Excitation Contribution : 33.4854 % ||T1||/||T2|| : 1.4094 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 | 82 | | 0.733344 | | 1 3 | 3 1 | 84 | | -0.315384 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.151257 | | 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.261579 | | 4 1 1 2 | 1 8 1 1 | 1 83 | 22741 | -0.366256 | | 2 1 3 2 | 1 7 1 1 | 46 82 | 22726 | -0.160771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9426 Printed all single excitations greater than 0.163113 Printed all double excitations greater than 0.115733 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= 0.459728 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.221498 6.027278 2 0.376244 10.238118 3 0.459763 12.510785 Converged root to diff. -0.000035 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.637515253849656 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6185 % Double Excitation Contribution : 8.3815 % ||T1||/||T2|| : 3.3062 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.937559 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.106271 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.143873 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.061338 | | 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | -0.060557 | | 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | 0.074956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.191435 Printed all double excitations greater than 0.057901 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 41.3560 % Double Excitation Contribution : 58.6440 % ||T1||/||T2|| : 0.8398 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.613896 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.546252 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.273927 | | 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.341361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9310 Printed all single excitations greater than 0.128617 Printed all double excitations greater than 0.153159 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 66.6525 % Double Excitation Contribution : 33.3475 % ||T1||/||T2|| : 1.4138 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 | 82 | | 0.734242 | | 1 3 | 3 1 | 84 | | -0.315681 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.151342 | | 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.260787 | | 4 1 1 2 | 1 8 1 1 | 1 83 | 22741 | -0.365090 | | 2 1 3 2 | 1 7 1 1 | 46 82 | 22726 | -0.160522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9427 Printed all single excitations greater than 0.163282 Printed all double excitations greater than 0.115495 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= 0.376244 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222062 6.042611 2 0.379104 10.315934 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= 0.379104 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222042 6.042079 2 0.379010 10.313400 Converged root to diff. 0.000093 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.718267669431981 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8388 % Double Excitation Contribution : 8.1612 % ||T1||/||T2|| : 3.3546 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.938571 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.103714 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.141325 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.059122 | | 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | -0.060300 | | 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | 0.074747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.191665 Printed all double excitations greater than 0.057135 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3134 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 42.3391 % Double Excitation Contribution : 57.6609 % ||T1||/||T2|| : 0.8569 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.620340 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.540218 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.266413 | | 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.340647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9293 Printed all single excitations greater than 0.130137 Printed all double excitations greater than 0.151870 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.222042 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223059 6.069750 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.223059 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223053 6.069586 Converged root to diff. 0.000006 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.874224983968773 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1766 % Double Excitation Contribution : 7.8234 % ||T1||/||T2|| : 3.4325 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.940083 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.099736 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.137263 | | 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | -0.059836 | | 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | 0.074353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.192017 Printed all double excitations greater than 0.055941 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 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= 0.420187 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1630992073 4.4381551951 2 0.3325189372 9.0483005562 3 0.3871393639 10.5345979734 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.934178954473211 @@ 3 2 -112.764759224643740 @@ 3 3 -112.710138797923932 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9912 % Double Excitation Contribution (+/-): 0.3528 % / 1.6560 % ||T1||/||T2|| : 6.9844 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.955212 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.057815 | | 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.038764 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.041714 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | -0.038261 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (-) 21106 | -0.033702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.197981 Printed all double excitations greater than 0.028346 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.5047 % Double Excitation Contribution (+/-): 2.2392 % / 12.2561 % ||T1||/||T2|| : 2.4287 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | -0.868805 | | 3 1 | 1 5 | 61 | | 0.222418 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.082850 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | 0.199113 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | 0.133488 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | 0.213068 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (-) 21106 | 0.091334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.184937 Printed all double excitations greater than 0.076145 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.4827 % Double Excitation Contribution (+/-): 9.5237 % / 51.9936 % ||T1||/||T2|| : 0.7909 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 | 82 | | -0.213563 | | 1 3 | 3 1 | 84 | | 0.129037 | | 3 1 | 1 4 | 46 | | -0.530350 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.441962 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.267097 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.470545 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (-) 21106 | -0.169254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9275 Printed all single excitations greater than 0.124069 Printed all double excitations greater than 0.156866 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= 0.387139 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.163392 4.446118 2 0.333253 9.068288 3 0.388373 10.568174 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= 0.388373 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.163385 4.445928 2 0.333250 9.068183 3 0.388335 10.567146 Converged root to diff. 0.000038 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.708942665839473 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0083 % Double Excitation Contribution (+/-): 0.3496 % / 1.6421 % ||T1||/||T2|| : 7.0149 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.955386 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.057446 | | 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.038421 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.041419 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | -0.037927 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (-) 21106 | -0.033554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.197998 Printed all double excitations greater than 0.028226 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.8636 % Double Excitation Contribution (+/-): 2.1451 % / 11.9913 % ||T1||/||T2|| : 2.4645 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | -0.871584 | | 3 1 | 1 5 | 61 | | 0.218713 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.081690 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | 0.196162 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | 0.130384 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | 0.210742 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (-) 21106 | 0.090946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.185325 Printed all double excitations greater than 0.075197 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.4112 % Double Excitation Contribution (+/-): 9.5923 % / 51.9965 % ||T1||/||T2|| : 0.7897 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 | 82 | | -0.221140 | | 1 3 | 3 1 | 84 | | 0.132946 | | 3 1 | 1 4 | 46 | | -0.525420 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.439987 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.268127 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.471933 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (-) 21106 | -0.171345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9275 Printed all single excitations greater than 0.123954 Printed all double excitations greater than 0.156957 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= 0.333250 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.163852 4.458629 2 0.334377 9.098854 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= 0.334377 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.163845 4.458460 2 0.334360 9.098385 Converged root to diff. 0.000017 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.762918650481552 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0341 % Double Excitation Contribution (+/-): 0.3450 % / 1.6209 % ||T1||/||T2|| : 7.0616 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.955662 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.056866 | | 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.037944 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.040964 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | -0.037420 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (-) 21106 | -0.033320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.198024 Printed all double excitations greater than 0.028042 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.4125 % Double Excitation Contribution (+/-): 2.0050 % / 11.5825 % ||T1||/||T2|| : 2.5218 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | -0.875794 | | 3 1 | 1 5 | 61 | | 0.212883 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.079922 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | 0.191817 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | 0.125615 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | 0.206872 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (-) 21106 | 0.090195 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.185917 Printed all double excitations greater than 0.073722 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.163845 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.165165 4.494362 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.165165 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.165159 4.494214 Converged root to diff. 0.000005 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.932118833230632 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1066 % Double Excitation Contribution (+/-): 0.3326 % / 1.5609 % ||T1||/||T2|| : 7.1982 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.956400 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.055302 | | 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.036482 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.039557 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | -0.036055 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (-) 21106 | -0.032586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.198098 Printed all double excitations greater than 0.027520 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 21624 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= 0.566934 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2045038325 5.5648323576 2 0.2073875282 5.6433017091 3 0.4690958487 12.7647473692 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.892774329341947 @@ 4 2 -112.889890633649344 @@ 4 3 -112.628182313145189 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.8965 % Double Excitation Contribution : 14.1035 % ||T1||/||T2|| : 2.4679 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.643383 | | 3 2 | 1 1 | 31 | | 0.643383 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.155377 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.155377 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.155377 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.155377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.185361 Printed all double excitations greater than 0.075109 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.9620 % Double Excitation Contribution : 17.0380 % ||T1||/||T2|| : 2.2066 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.632558 | | 3 2 | 1 1 | 31 | | 0.632558 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.162957 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.162957 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.176650 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.176650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.182167 Printed all double excitations greater than 0.082554 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1105 % Double Excitation Contribution : 98.8895 % ||T1||/||T2|| : 0.1060 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.039055 | | 3 2 | 1 1 | 31 | | 0.039055 | | 4 1 | 1 5 | 25 | | 0.084134 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.932963 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9384 Printed all single excitations greater than 0.021076 Printed all double excitations greater than 0.198886 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= 0.469096 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.204980 5.577792 2 0.208129 5.663489 3 0.473804 12.892869 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= 0.473804 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.204955 5.577110 2 0.208094 5.662514 3 0.473589 12.887014 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= 0.473589 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.204957 5.577160 2 0.208096 5.662573 3 0.473599 12.887282 Converged root to diff. -0.000010 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.623679232611337 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.5996 % Double Excitation Contribution : 13.4004 % ||T1||/||T2|| : 2.5421 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.646079 | | 3 2 | 1 1 | 31 | | 0.646079 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.150307 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.150307 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.150307 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.150307 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.186118 Printed all double excitations greater than 0.073213 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.6507 % Double Excitation Contribution : 16.3493 % ||T1||/||T2|| : 2.2620 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.635244 | | 3 2 | 1 1 | 31 | | 0.635244 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.158534 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.158534 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.172199 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.172199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.182921 Printed all double excitations greater than 0.080869 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1196 % Double Excitation Contribution : 98.8804 % ||T1||/||T2|| : 0.1064 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.037833 | | 3 2 | 1 1 | 31 | | 0.037833 | | 4 1 | 1 5 | 25 | | 0.085733 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.932825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9383 Printed all single excitations greater than 0.021162 Printed all double excitations greater than 0.198877 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= 0.208096 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.206137 5.609282 2 0.209777 5.708314 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= 0.209777 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.206127 5.608989 2 0.209766 5.708023 Converged root to diff. 0.000011 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -112.887512151801232 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.9682 % Double Excitation Contribution : 12.0318 % ||T1||/||T2|| : 2.7039 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.651291 | | 3 2 | 1 1 | 31 | | 0.651291 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.140055 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.140055 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.140055 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.140055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.187583 Printed all double excitations greater than 0.069374 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.0287 % Double Excitation Contribution : 14.9713 % ||T1||/||T2|| : 2.3832 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.640581 | | 3 2 | 1 1 | 31 | | 0.640581 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.149468 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.149468 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.163014 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.163014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.184422 Printed all double excitations greater than 0.077385 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.206127 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.206150 5.609631 Converged root to diff. -0.000024 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.891128011337088 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6096 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.9782 % Double Excitation Contribution : 12.0218 % ||T1||/||T2|| : 2.7052 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.651326 | | 3 2 | 1 1 | 31 | | 0.651326 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.139990 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.139990 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.139990 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.139990 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.187593 Printed all double excitations greater than 0.069345 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 43188 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= 0.522741 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1863928633 5.0720078185 2 0.1991451206 5.4190143911 3 0.4229607021 11.5093461692 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.910885298462532 @@ 4 2 -112.898133041171889 @@ 4 3 -112.674317459756750 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7394 % Double Excitation Contribution (+/-): 0.2580 % / 3.0026 % ||T1||/||T2|| : 5.4469 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.681767 | | 3 2 | 1 1 | 31 | | 0.681767 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.059677 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.059677 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.075177 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.075177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.196712 Printed all double excitations greater than 0.036114 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7336 % Double Excitation Contribution (+/-): 0.2700 % / 3.9963 % ||T1||/||T2|| : 4.7370 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.679455 | | 3 2 | 1 1 | 31 | | -0.679455 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.065651 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.065651 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.088222 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.088222 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.195687 Printed all double excitations greater than 0.041310 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.5093 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1453 % Double Excitation Contribution (+/-): 7.4245 % / 91.4302 % ||T1||/||T2|| : 0.1076 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.074197 | | 3 2 | 1 1 | 31 | | -0.074197 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 46 46 | (-) 4906 | 0.205223 | | 3 2 1 1 | 1 1 4 5 | 46 61 | (+) 6526 | -0.250928 | | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.885333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9486 Printed all single excitations greater than 0.021404 Printed all double excitations greater than 0.198851 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= 0.422961 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.186415 5.072611 2 0.199603 5.431475 3 0.427861 11.642690 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= 0.427861 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.186404 5.072305 2 0.199574 5.430696 3 0.427632 11.636452 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= 0.427632 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.186402 5.072255 2 0.199573 5.430654 3 0.427643 11.636745 Converged root to diff. -0.000011 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.669635642007435 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9210 % Double Excitation Contribution (+/-): 0.2571 % / 2.8219 % ||T1||/||T2|| : 5.6105 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.682463 | | 3 2 | 1 1 | 31 | | 0.682463 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.056864 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.056864 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.072194 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.072194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.196897 Printed all double excitations greater than 0.035094 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9392 % Double Excitation Contribution (+/-): 0.2678 % / 3.7931 % ||T1||/||T2|| : 4.8606 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.680245 | | 3 2 | 1 1 | 31 | | -0.680245 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.062937 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.062937 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.085413 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.085413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.195897 Printed all double excitations greater than 0.040303 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.6367 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1093 % Double Excitation Contribution (+/-): 7.4567 % / 91.4340 % ||T1||/||T2|| : 0.1059 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.073005 | | 3 2 | 1 1 | 31 | | -0.073005 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 46 46 | (-) 4906 | 0.206749 | | 3 2 1 1 | 1 1 4 5 | 46 61 | (+) 6526 | -0.251483 | | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.885183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9488 Printed all single excitations greater than 0.021065 Printed all double excitations greater than 0.198888 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= 0.199573 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.186604 5.077748 2 0.200533 5.456779 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= 0.200533 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.186609 5.077893 2 0.200529 5.456663 Converged root to diff. 0.000004 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -112.896749467517267 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2220 % Double Excitation Contribution (+/-): 0.2544 % / 2.5236 % ||T1||/||T2|| : 5.9159 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.683605 | | 3 2 | 1 1 | 31 | | 0.683605 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.052008 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.052008 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.067022 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.067022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.197202 Printed all double excitations greater than 0.033335 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2882 % Double Excitation Contribution (+/-): 0.2628 % / 3.4490 % ||T1||/||T2|| : 5.0932 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.681582 | | 3 2 | 1 1 | 31 | | -0.681582 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.058245 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.058245 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.080429 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.080429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.196253 Printed all double excitations greater than 0.038532 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.186609 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.186618 5.078135 Converged root to diff. -0.000009 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.910660110703247 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2346 % Double Excitation Contribution (+/-): 0.2541 % / 2.5112 % ||T1||/||T2|| : 5.9297 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.683651 | | 3 2 | 1 1 | 31 | | 0.683651 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.051797 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.051797 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.066810 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.066810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.197215 Printed all double excitations greater than 0.033259 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -112.6336592789 Total MP2 energy: -113.0701945033 Total CC2 energy: -113.1052063873 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2379140 | 6.47397 | 52216.092 | 93.73 | | ^1A1 | 2 | 0.3012370 | 8.19707 | 66113.872 | 89.26 | | ^1A1 | 3 | 0.5046375 | 13.73188 | 110755.123 | 93.43 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1764704 | 4.80200 | 38730.769 | 98.32 | | ^3A1 | 2 | 0.2036981 | 5.54291 | 44706.571 | 98.02 | | ^3A1 | 3 | 0.4235357 | 11.52499 | 92955.332 | 98.41 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2327748 | 6.33413 | 51088.167 | 93.93 | | ^1B1 | 2 | 0.4426178 | 12.04424 | 97143.371 | 88.48 | | ^1B1 | 3 | 0.4874833 | 13.26510 | 106990.223 | 93.52 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1787883 | 4.86508 | 39239.499 | 98.70 | | ^3B1 | 2 | 0.3592370 | 9.77533 | 78843.398 | 97.13 | | ^3B1 | 3 | 0.4527195 | 12.31912 | 99360.436 | 98.22 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2327748 | 6.33413 | 51088.167 | 93.93 | | ^1B2 | 2 | 0.4426178 | 12.04424 | 97143.371 | 88.48 | | ^1B2 | 3 | 0.4874833 | 13.26510 | 106990.223 | 93.52 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1787883 | 4.86508 | 39239.499 | 98.70 | | ^3B2 | 2 | 0.3592370 | 9.77533 | 78843.398 | 97.13 | | ^3B2 | 3 | 0.4527195 | 12.31912 | 99360.436 | 98.22 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2267139 | 6.16920 | 49757.953 | 92.54 | | ^1A2 | 2 | 0.2379150 | 6.47400 | 52216.298 | 91.20 | | ^1A2 | 3 | 0.6248068 | 17.00186 | 137129.243 | 89.27 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2036970 | 5.54288 | 44706.315 | 98.02 | | ^3A2 | 2 | 0.2248128 | 6.11747 | 49340.695 | 97.57 | | ^3A2 | 3 | 0.6256341 | 17.02437 | 137310.803 | 96.49 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.8672923636 2 ^1A1 -112.8039694201 3 ^1A1 -112.6005689114 1 ^3A1 -112.9287360174 2 ^3A1 -112.9015082594 3 ^3A1 -112.6816707264 1 ^1B1 -112.8724315694 2 ^1B1 -112.6625886172 3 ^1B1 -112.6177230572 1 ^3B1 -112.9264180728 2 ^3B1 -112.7459694309 3 ^3B1 -112.6524869276 1 ^1B2 -112.8724315694 2 ^1B2 -112.6625886172 3 ^1B2 -112.6177230572 1 ^3B2 -112.9264180728 2 ^3B2 -112.7459694309 3 ^3B2 -112.6524869276 1 ^1A2 -112.8784924681 2 ^1A2 -112.8672914237 3 ^1A2 -112.4803995770 1 ^3A2 -112.9015094283 2 ^3A2 -112.8803936359 3 ^3A2 -112.4795723307 Total SCF energy: -112.6336592789 Total RSTAR energy: -113.1052063873 Total CCSD energy: -113.0566849522 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1996018 | 5.43144 | 43807.539 | 92.39 | | ^1A1 | 2 | 0.3281799 | 8.93023 | 72027.172 | 91.75 | | ^1A1 | 3 | 0.5211025 | 14.17992 | 114368.789 | 90.57 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1441691 | 3.92304 | 31641.450 | 98.56 | | ^3A1 | 2 | 0.1727898 | 4.70185 | 37922.970 | 98.17 | | ^3A1 | 3 | 0.4165566 | 11.33508 | 91423.607 | 98.33 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2209996 | 6.01370 | 48503.802 | 94.29 | | ^1B1 | 2 | 0.4185063 | 11.38814 | 91851.510 | 71.12 | | ^1B1 | 3 | 0.4623227 | 12.58044 | 101468.102 | 89.08 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1630825 | 4.43770 | 35792.474 | 98.71 | | ^3B1 | 2 | 0.3492471 | 9.50350 | 76650.881 | 96.29 | | ^3B1 | 3 | 0.4201874 | 11.43388 | 92220.475 | 97.36 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2209996 | 6.01370 | 48503.802 | 94.29 | | ^1B2 | 2 | 0.4185063 | 11.38814 | 91851.510 | 71.12 | | ^1B2 | 3 | 0.4623227 | 12.58044 | 101468.102 | 89.08 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1630825 | 4.43770 | 35792.474 | 98.71 | | ^3B2 | 2 | 0.3492471 | 9.50350 | 76650.881 | 96.29 | | ^3B2 | 3 | 0.4201874 | 11.43388 | 92220.475 | 97.36 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.1959365 | 5.33170 | 43003.084 | 92.01 | | ^1A2 | 2 | 0.1996020 | 5.43145 | 43807.578 | 89.17 | | ^1A2 | 3 | 0.5669338 | 15.42705 | 124427.593 | 1.76 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.1727907 | 4.70187 | 37923.175 | 98.17 | | ^3A2 | 2 | 0.1894546 | 5.15532 | 41580.472 | 97.43 | | ^3A2 | 3 | 0.5227413 | 14.22451 | 114728.449 | 0.63 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.8570831181 2 ^1A1 -112.7285050067 3 ^1A1 -112.5355824022 1 ^3A1 -112.9125158954 2 ^3A1 -112.8838951845 3 ^3A1 -112.6401283426 1 ^1B1 -112.8356853667 2 ^1B1 -112.6381786759 3 ^1B1 -112.5943622596 1 ^3B1 -112.8936024389 2 ^3B1 -112.7074378392 3 ^3B1 -112.6364975492 1 ^1B2 -112.8356853667 2 ^1B2 -112.6381786759 3 ^1B2 -112.5943622596 1 ^3B2 -112.8936024389 2 ^3B2 -112.7074378392 3 ^3B2 -112.6364975492 1 ^1A2 -112.8607484845 2 ^1A2 -112.8570829389 3 ^1A2 -112.4897511184 1 ^3A2 -112.8838942513 2 ^3A2 -112.8672303812 3 ^3A2 -112.5339436690 Total SCF energy: -112.6336592789 Total RSTAR energy: -113.0566849522 Total CC3 energy: -113.0972781618 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2097715 | 5.70817 | 46039.529 | 89.63 | | ^1A1 | 2 | 0.3254719 | 8.85654 | 71432.833 | 83.49 | | ^1A1 | 3 | 0.4911886 | 13.36592 | 107803.444 | 54.58 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1603392 | 4.36305 | 35190.379 | 97.91 | | ^3A1 | 2 | 0.1866210 | 5.07821 | 40958.565 | 97.24 | | ^3A1 | 3 | 0.4076609 | 11.09302 | 89471.224 | 97.62 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2230532 | 6.06959 | 48954.514 | 92.18 | | ^1B1 | 2 | 0.3790105 | 10.31340 | 83183.187 | 42.34 | | ^1B1 | 3 | 0.4597629 | 12.51079 | 100906.294 | 66.65 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1651593 | 4.49421 | 36248.282 | 98.11 | | ^3B1 | 2 | 0.3343595 | 9.09839 | 73383.430 | 86.41 | | ^3B1 | 3 | 0.3883355 | 10.56715 | 85229.789 | 38.41 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2230532 | 6.06959 | 48954.514 | 92.18 | | ^1B2 | 2 | 0.3790105 | 10.31340 | 83183.187 | 42.34 | | ^1B2 | 3 | 0.4597629 | 12.51079 | 100906.294 | 66.65 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1651593 | 4.49421 | 36248.282 | 98.11 | | ^3B2 | 2 | 0.3343595 | 9.09839 | 73383.430 | 86.41 | | ^3B2 | 3 | 0.3883355 | 10.56715 | 85229.789 | 38.41 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2061502 | 5.60963 | 45244.728 | 87.98 | | ^1A2 | 2 | 0.2097660 | 5.70802 | 46038.317 | 85.03 | | ^1A2 | 3 | 0.4735989 | 12.88728 | 103942.949 | 1.12 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.1866181 | 5.07814 | 40957.928 | 97.23 | | ^3A2 | 2 | 0.2005287 | 5.45666 | 44010.961 | 96.29 | | ^3A2 | 3 | 0.4276425 | 11.63674 | 93856.684 | 1.11 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.8875066297 2 ^1A1 -112.7718062244 3 ^1A1 -112.6060895243 1 ^3A1 -112.9369389981 2 ^3A1 -112.9106572050 3 ^3A1 -112.6896172646 1 ^1B1 -112.8742249840 2 ^1B1 -112.7182676694 3 ^1B1 -112.6375152538 1 ^3B1 -112.9321188332 2 ^3B1 -112.7629186505 3 ^3B1 -112.7089426658 1 ^1B2 -112.8742249840 2 ^1B2 -112.7182676694 3 ^1B2 -112.6375152538 1 ^3B2 -112.9321188332 2 ^3B2 -112.7629186505 3 ^3B2 -112.7089426658 1 ^1A2 -112.8911280113 2 ^1A2 -112.8875121518 3 ^1A2 -112.6236792326 1 ^3A2 -112.9106601107 2 ^3A2 -112.8967494675 3 ^3A2 -112.6696356420 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 36985.495 3715.597 Date and time (Linux) : Wed Oct 9 15:45:07 2019 Host name : nazare070.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 10 hours 16 minutes 27 seconds Total wall time used in DALTON: 1 hour 1 minute 56 seconds Date and time (Linux) : Wed Oct 9 15:45:07 2019 Host name : nazare070.cluster