************************************************************************ *************** 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 14:42:18 2019 Host name : nazare066.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 2.400 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 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 1.02875826 Isotope 1 6 : 0.00000000 0.00000000 -1.37124174 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 -1.3712417416 O : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.0287582584 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 : 1.270025 0.000000 Max interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr) between atoms 2 and 1, "O " and "C ". Min YX interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: O C 1.270025 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 11.058820 0.000000 1.000000 0.000000 IC 11.058820 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 45699.18 MHz ( 1.524361 cm-1) @ Nuclear repulsion energy : 20.000000000000 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 0.00261562 0.00664824 0.02217613 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 0.62 seconds Total CPU time used in HERMIT: 0.65 seconds Total wall time used in HERMIT: 0.18 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 -20.683928 -11.344074 -1.516637 -0.802343 -0.479996 -0.177921 Huckel EWMO eigenvalues for symmetry : 2 -0.691926 -0.331174 Huckel EWMO eigenvalues for symmetry : 3 -0.691926 -0.331174 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 14:42:18 2019 Host name : nazare066.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 0.21 seconds WALL time used in FORMSUP is 0.04 seconds @ 1 -112.507453735 2.00D+00 -1.13D+02 5 1 1 0 Virial theorem: -V/T = 2.004765 @ MULPOP C 0.56; O -0.56; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -112.710217981 5.91D-01 -2.03D-01 5 1 1 0 Virial theorem: -V/T = 2.008574 @ MULPOP C 0.08; O -0.08; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -112.724986225 3.13D-01 -1.48D-02 5 1 1 0 Virial theorem: -V/T = 2.003417 @ MULPOP C 0.28; O -0.28; 3 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 4 -112.729276106 5.65D-02 -4.29D-03 5 1 1 0 Virial theorem: -V/T = 2.006670 @ MULPOP C 0.21; O -0.21; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -112.729637329 1.54D-02 -3.61D-04 5 1 1 0 Virial theorem: -V/T = 2.006284 @ MULPOP C 0.21; O -0.21; 5 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 6 -112.729676886 7.58D-03 -3.96D-05 5 1 1 0 Virial theorem: -V/T = 2.006252 @ MULPOP C 0.22; O -0.22; ----------------------------------------------------------------------------- @ 7 -112.729682660 1.17D-03 -5.77D-06 5 1 1 0 Virial theorem: -V/T = 2.006278 @ MULPOP C 0.22; O -0.22; ----------------------------------------------------------------------------- @ 8 -112.729682882 1.72D-04 -2.22D-07 5 1 1 0 Virial theorem: -V/T = 2.006280 @ MULPOP C 0.22; O -0.22; ----------------------------------------------------------------------------- @ 9 -112.729682886 1.59D-05 -4.01D-09 5 1 1 0 Virial theorem: -V/T = 2.006280 @ MULPOP C 0.22; O -0.22; ----------------------------------------------------------------------------- @ 10 -112.729682886 2.23D-06 -3.34D-11 5 1 1 0 Virial theorem: -V/T = 2.006280 @ MULPOP C 0.22; O -0.22; ----------------------------------------------------------------------------- @ 11 -112.729682886 4.25D-07 -4.26D-13 5 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -112.729682886438 4.25D-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 -20.66598568 -11.41967876 -1.42923065 -0.79357257 -0.56381477 0.26031727 0.30285700 0.63936693 0.67694545 0.81274284 1.01907907 1.20871117 1.34507705 1.75513505 2.37666417 2.48358502 2.73842685 3.03803431 3.22554610 3.36063371 3.89004047 4.53942192 5.05068895 5.76785725 6.45660119 2 B1 -0.58325986 0.08862946 0.41841373 0.79324009 1.00241238 1.83072015 2.16766118 2.89844321 3.16664965 3.34717375 3.77762605 4.02256800 5.52447895 6.39079602 7.03108565 7.46994036 3 B2 -0.58325986 0.08862946 0.41841373 0.79324009 1.00241238 1.83072015 2.16766118 2.89844321 3.16664965 3.34717375 3.77762605 4.02256800 5.52447895 6.39079602 7.03108565 7.46994036 4 A2 0.81274284 1.75513505 3.03803431 3.22554610 5.76785725 6.73228319 E(LUMO) : 0.08862946 au (symmetry 3) - E(HOMO) : -0.56381477 au (symmetry 1) ------------------------------------------ gap : 0.65244422 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.371 0.074 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -112.729682886438 @ Nuclear repulsion: 20.000000000000 @ Electronic energy: -132.729682886438 @ Final gradient norm: 0.000000425001 Date and time (Linux) : Wed Oct 9 14:42:18 2019 Host name : nazare066.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 0.0011 0.9972 -0.0210 -0.0084 0.0121 0.0591 0.0048 2 C :s 0.0039 -0.0103 0.3356 0.6650 0.5830 0.1336 -0.3980 3 C :s -0.0007 0.0039 0.0004 0.0207 -0.0054 -0.4214 -0.8083 4 C :s 0.0004 -0.0014 -0.0844 -0.1436 0.1857 3.4616 2.8088 5 C :pz -0.0001 0.0077 0.2743 0.1106 -0.7125 0.1522 0.0768 6 C :pz 0.0032 -0.0068 -0.0491 -0.0106 0.0676 0.2392 0.3300 7 C :pz 0.0012 -0.0026 -0.0812 -0.0678 0.1396 1.7273 -1.1850 8 C :dxx -0.0002 0.0006 -0.0045 0.0003 0.0045 -0.0429 -0.1054 9 C :dyy -0.0002 0.0006 -0.0045 0.0003 0.0045 -0.0429 -0.1054 10 C :dzz 0.0003 0.0014 0.0137 0.0093 -0.0125 -0.0576 -0.0749 11 C :dxx -0.0002 0.0017 -0.0081 0.0063 0.0015 -0.3544 -0.5919 12 C :dyy -0.0002 0.0017 -0.0081 0.0063 0.0015 -0.3544 -0.5919 13 C :dzz 0.0009 0.0015 0.0116 0.0154 -0.0123 -0.1354 -0.6797 14 C :fxxz -0.0002 0.0002 -0.0004 -0.0012 -0.0013 -0.0012 -0.0254 15 C :fyyz -0.0002 0.0002 -0.0004 -0.0012 -0.0013 -0.0012 -0.0254 16 C :fzzz 0.0001 0.0003 0.0040 0.0012 -0.0022 0.0211 -0.0263 17 O :s 0.9951 0.0001 -0.0102 -0.0032 0.0008 0.0214 -0.0040 18 O :s -0.0171 0.0016 0.8264 -0.4562 0.0111 -0.2225 0.0728 19 O :s 0.0060 -0.0003 -0.0011 -0.0067 0.0022 0.1785 -0.0542 20 O :s -0.0036 0.0012 -0.0774 -0.1054 0.0213 -2.9353 1.0075 21 O :pz -0.0048 -0.0015 -0.1797 -0.6327 0.4995 0.0502 -0.1493 22 O :pz 0.0058 0.0013 0.0180 0.0398 -0.0290 0.0867 0.0230 23 O :pz 0.0030 -0.0000 0.0448 0.0544 0.0006 0.8069 -0.3966 24 O :dxx 0.0012 -0.0001 -0.0009 -0.0030 0.0018 0.0148 -0.0042 25 O :dyy 0.0012 -0.0001 -0.0009 -0.0030 0.0018 0.0148 -0.0042 26 O :dzz 0.0014 -0.0000 0.0053 0.0048 -0.0043 0.0167 -0.0060 27 O :dxx 0.0026 -0.0001 -0.0020 -0.0064 0.0047 0.1694 -0.0400 28 O :dyy 0.0026 -0.0001 -0.0020 -0.0064 0.0047 0.1694 -0.0400 29 O :dzz 0.0018 -0.0005 0.0091 0.0095 -0.0098 0.0675 -0.0629 Orbital 8 9 10 11 12 13 14 1 C :s 0.1473 -0.1272 -0.0000 -0.0970 0.5277 0.1073 0.0000 2 C :s 0.8004 -0.2107 -0.0000 -0.3025 2.9358 0.4955 0.0000 3 C :s 0.3971 -0.0647 0.0000 -0.3048 -1.4256 -0.4980 -0.0000 4 C :s -1.3980 -0.4620 0.0000 -2.7622 2.5455 -0.0205 -0.0000 5 C :pz 0.3602 0.6095 -0.0000 0.0812 0.1612 -1.4336 -0.0000 6 C :pz 1.3204 -0.3501 0.0000 -0.9938 -0.5342 0.4721 0.0000 7 C :pz -0.9032 -0.9833 0.0000 -2.0241 0.1257 -0.7111 0.0000 8 C :dxx 0.0393 0.0061 -0.0146 -0.0293 -0.1828 -0.0788 0.0053 9 C :dyy 0.0393 0.0061 0.0146 -0.0293 -0.1828 -0.0788 -0.0053 10 C :dzz 0.0436 -0.0389 0.0000 -0.0330 -0.2110 -0.0472 0.0000 11 C :dxx 0.3213 0.1234 0.4957 -0.1180 -1.3466 -0.0648 -0.1643 12 C :dyy 0.3213 0.1234 -0.4957 -0.1180 -1.3466 -0.0648 0.1643 13 C :dzz 0.2815 -0.6325 0.0000 -0.4502 -1.1059 -1.5504 0.0000 14 C :fxxz -0.0627 0.0130 0.0072 0.0359 0.0202 -0.0659 0.0658 15 C :fyyz -0.0627 0.0130 -0.0072 0.0359 0.0202 -0.0659 -0.0658 16 C :fzzz -0.0774 -0.0446 -0.0000 0.0077 0.0064 -0.1266 0.0000 17 O :s 0.0290 -0.0204 0.0000 -0.2048 0.0043 0.1101 0.0000 18 O :s -0.2363 -0.1371 0.0000 -1.0738 -0.0194 0.5203 0.0000 19 O :s -0.3147 0.1939 0.0000 -1.1409 0.0420 0.1325 -0.0000 20 O :s 0.9321 0.8268 -0.0000 9.5363 0.1323 1.8942 0.0000 21 O :pz 0.2205 0.6942 0.0000 0.0050 0.2547 -0.2192 0.0000 22 O :pz -0.5395 0.0671 -0.0000 0.2434 0.0322 -1.4072 -0.0000 23 O :pz 1.4579 -1.3418 -0.0000 -2.4209 -0.7867 -0.1213 -0.0000 24 O :dxx -0.0431 0.0227 0.0028 -0.0887 0.0021 0.0060 -0.0061 25 O :dyy -0.0431 0.0227 -0.0028 -0.0887 0.0021 0.0060 0.0061 26 O :dzz -0.0128 0.0161 0.0000 -0.1093 0.0009 0.0012 0.0000 27 O :dxx -0.2281 0.1042 0.0415 -0.9043 -0.0057 0.1183 0.4940 28 O :dyy -0.2281 0.1042 -0.0415 -0.9043 -0.0057 0.1183 -0.4940 29 O :dzz -0.2175 0.2894 0.0000 -0.9024 0.1234 0.2037 0.0000 30 O :fxxz 0.0365 -0.0109 0.0001 -0.0155 0.0046 0.0648 -0.0031 31 O :fyyz 0.0365 -0.0109 -0.0001 -0.0155 0.0046 0.0648 0.0031 32 O :fzzz 0.0366 -0.0219 -0.0000 -0.0176 -0.0050 0.0615 -0.0000 Orbital 15 1 C :s 0.3375 2 C :s 1.5437 3 C :s 0.6028 4 C :s 0.0536 5 C :pz -0.4717 6 C :pz 2.7119 7 C :pz 0.8082 8 C :dxx 0.1244 9 C :dyy 0.1244 10 C :dzz 0.0516 11 C :dxx 0.1283 12 C :dyy 0.1283 13 C :dzz 1.0063 14 C :fxxz -0.0827 15 C :fyyz -0.0827 16 C :fzzz 0.0803 17 O :s 0.2278 18 O :s 1.0789 19 O :s -0.1270 20 O :s -4.2240 21 O :pz 0.8395 22 O :pz -0.4937 23 O :pz 1.9780 24 O :dxx -0.0280 25 O :dyy -0.0280 26 O :dzz -0.0233 27 O :dxx 0.2301 28 O :dyy 0.2301 29 O :dzz -0.9891 30 O :fxxz 0.0670 31 O :fyyz 0.0670 32 O :fzzz 0.1026 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :px -0.4053 -0.7575 0.2391 0.2629 0.0556 4.4316 -1.2528 2 C :px 0.0234 0.1554 1.6465 -0.2168 -0.1283 -6.6394 2.5850 3 C :px 0.0383 -0.4546 -1.4367 -0.7712 0.4331 -0.4615 0.4032 4 C :dxz -0.0225 0.0109 0.0120 0.0053 -0.0214 -0.0029 -0.1681 5 C :dxz -0.0434 0.0090 -0.0003 -0.2272 1.2769 0.1525 0.9138 6 C :fxxx -0.0002 -0.0135 -0.1102 0.0192 0.0093 0.4591 -0.1380 7 C :fxyy -0.0002 -0.0135 -0.1102 0.0192 0.0093 0.4591 -0.1380 8 C :fxzz -0.0083 -0.0096 -0.1143 -0.0101 0.0388 0.4985 -0.2215 9 O :px -0.8022 0.5209 -0.0322 -0.2549 -0.1462 0.1347 -0.0450 10 O :px 0.0041 -0.0977 0.0367 -1.3992 -0.3144 0.0163 0.1156 11 O :px -0.0122 0.2610 0.0396 1.8346 -0.5886 -0.2618 -0.7901 12 O :dxz 0.0081 0.0055 -0.0065 0.0156 -0.0283 -0.0012 0.0010 13 O :dxz 0.0282 0.0075 -0.0362 -0.0298 0.0230 0.2729 1.1775 14 O :fxxx -0.0002 0.0077 -0.0043 0.0958 0.0223 0.0028 -0.0111 15 O :fxyy -0.0002 0.0077 -0.0043 0.0958 0.0223 0.0028 -0.0111 16 O :fxzz -0.0043 0.0070 0.0017 0.1012 0.0087 0.0007 -0.0175 Orbital 8 9 10 11 1 C :px -0.0000 -0.1699 0.1493 -0.6762 2 C :px 0.0000 0.5172 -0.4116 5.5946 3 C :px -0.0000 0.1444 -0.3700 -0.5053 4 C :dxz 0.0000 0.7744 0.8059 -0.0866 5 C :dxz -0.0000 -0.3059 -0.8494 -0.2261 6 C :fxxx -0.2037 -0.0931 0.1341 -0.8043 7 C :fxyy 0.6111 -0.0931 0.1341 -0.8043 8 C :fxzz -0.0000 0.1045 -0.4328 -1.0811 9 O :px -0.0000 -2.6110 1.8343 -0.6515 10 O :px 0.0000 3.9942 -2.6401 1.2844 11 O :px 0.0000 0.2216 0.3263 0.2007 12 O :dxz -0.0000 -0.0230 0.0124 0.0512 13 O :dxz -0.0000 0.3665 -0.3721 -0.3805 14 O :fxxx -0.0068 -0.2939 0.1766 -0.0820 15 O :fxyy 0.0205 -0.2939 0.1766 -0.0820 16 O :fxzz 0.0000 -0.2336 0.2863 -0.1294 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :py -0.4053 -0.7575 0.2391 0.2629 0.0556 4.4316 -1.2528 2 C :py 0.0234 0.1554 1.6465 -0.2168 -0.1283 -6.6394 2.5850 3 C :py 0.0383 -0.4546 -1.4367 -0.7712 0.4331 -0.4615 0.4032 4 C :dyz -0.0225 0.0109 0.0120 0.0053 -0.0214 -0.0029 -0.1681 5 C :dyz -0.0434 0.0090 -0.0003 -0.2272 1.2769 0.1525 0.9138 6 C :fxxy -0.0002 -0.0135 -0.1102 0.0192 0.0093 0.4591 -0.1380 7 C :fyyy -0.0002 -0.0135 -0.1102 0.0192 0.0093 0.4591 -0.1380 8 C :fyzz -0.0083 -0.0096 -0.1143 -0.0101 0.0388 0.4985 -0.2215 9 O :py -0.8022 0.5209 -0.0322 -0.2549 -0.1462 0.1347 -0.0450 10 O :py 0.0041 -0.0977 0.0367 -1.3992 -0.3144 0.0163 0.1156 11 O :py -0.0122 0.2610 0.0396 1.8346 -0.5886 -0.2618 -0.7901 12 O :dyz 0.0081 0.0055 -0.0065 0.0156 -0.0283 -0.0012 0.0010 13 O :dyz 0.0282 0.0075 -0.0362 -0.0298 0.0230 0.2729 1.1775 14 O :fxxy -0.0002 0.0077 -0.0043 0.0958 0.0223 0.0028 -0.0111 15 O :fyyy -0.0002 0.0077 -0.0043 0.0958 0.0223 0.0028 -0.0111 16 O :fyzz -0.0043 0.0070 0.0017 0.1012 0.0087 0.0007 -0.0175 Orbital 8 9 10 11 1 C :py 0.0000 -0.1699 0.1493 -0.6762 2 C :py 0.0000 0.5172 -0.4116 5.5946 3 C :py -0.0000 0.1444 -0.3700 -0.5053 4 C :dyz 0.0000 0.7744 0.8059 -0.0866 5 C :dyz 0.0000 -0.3059 -0.8494 -0.2261 6 C :fxxy 0.6111 -0.0931 0.1341 -0.8043 7 C :fyyy -0.2037 -0.0931 0.1341 -0.8043 8 C :fyzz -0.0000 0.1045 -0.4328 -1.0811 9 O :py -0.0000 -2.6110 1.8343 -0.6515 10 O :py 0.0000 3.9942 -2.6401 1.2844 11 O :py -0.0000 0.2216 0.3263 0.2007 12 O :dyz 0.0000 -0.0230 0.0124 0.0512 13 O :dyz -0.0000 0.3665 -0.3721 -0.3805 14 O :fxxy 0.0205 -0.2939 0.1766 -0.0820 15 O :fyyy -0.0068 -0.2939 0.1766 -0.0820 16 O :fyzz -0.0000 -0.2336 0.2863 -0.1294 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 C :dxy -0.0293 0.0107 0.3334 1.1320 0.0659 -0.0120 2 C :dxy 0.9914 -0.3286 -0.0923 -0.6164 0.0761 0.1178 3 C :fxyz 0.0143 0.1316 0.9544 -0.3101 0.3162 0.1347 4 O :dxy 0.0056 -0.0122 0.0008 0.0061 -0.1552 1.1626 5 O :dxy 0.0829 0.9880 -0.3711 0.1607 -0.0308 -0.6485 6 O :fxyz 0.0002 -0.0062 -0.0926 -0.0119 1.0160 0.1649 Total CPU time used in SIRIUS : 0.42 seconds Total wall time used in SIRIUS : 0.08 seconds Date and time (Linux) : Wed Oct 9 14:42:18 2019 Host name : nazare066.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 : -113.1384421222660990 Iter. 1: Coupled cluster CC2 energy : -113.1369893216450748 Iter. 2: Coupled cluster CC2 energy : -113.1490148624085776 Iter. 3: Coupled cluster CC2 energy : -113.1550807846873568 Iter. 4: Coupled cluster CC2 energy : -113.1547291395797714 Iter. 5: Coupled cluster CC2 energy : -113.1546268398323747 Iter. 6: Coupled cluster CC2 energy : -113.1546628107940222 Iter. 7: Coupled cluster CC2 energy : -113.1546625568233395 Iter. 8: Coupled cluster CC2 energy : -113.1546602501501866 Iter. 9: Coupled cluster CC2 energy : -113.1546602796785805 Iter. 10: Coupled cluster CC2 energy : -113.1546603927590553 Iter. 11: Coupled cluster CC2 energy : -113.1546604043743400 Iter. 12: Coupled cluster CC2 energy : -113.1546604301339727 Iter. 13: Coupled cluster CC2 energy : -113.1546604320248122 CC2 energy converged to within 0.10D-07 is -113.154660432025 Final 2-norm of the CC vector function: 8.03383921D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.7296828864 Total MP2 energy: -113.1384421223 Total CC2 energy: -113.1546604320 +--------------------------------------------+ ! 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.151 Start vector guessed from diagonal ... selected element no.136 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 0.3075595673 8.3691215522 2 0.4067500128 11.0682308761 3 0.5265178232 14.3272787810 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.847100864763945 @@ 1 2 -112.747910419211664 @@ 1 3 -112.628142608806911 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5101 % Double Excitation Contribution : 4.4899 % ||T1||/||T2|| : 4.6122 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 | | -0.674847 | | 3 3 | 1 1 | 151 | | 0.674847 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.086292 | | 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | -0.043315 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.086292 | | 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | 0.043315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.195459 Printed all double excitations greater than 0.042379 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4446 % Double Excitation Contribution : 7.5554 % ||T1||/||T2|| : 3.4979 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 | | 0.256666 | | 2 2 | 1 1 | 136 | | 0.620021 | | 3 3 | 1 1 | 151 | | 0.620021 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.093547 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.154503 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.093547 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9360 Printed all single excitations greater than 0.192296 Printed all double excitations greater than 0.054974 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9782 % Double Excitation Contribution : 5.0218 % ||T1||/||T2|| : 4.3489 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 | | 0.905873 | | 1 1 | 2 5 | 110 | | -0.224202 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 136 82 | 9262 | 0.079298 | | 3 1 3 1 | 1 1 1 4 | 151 82 | 11407 | 0.079298 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | 0.048372 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9412 Printed all single excitations greater than 0.194914 Printed all double excitations greater than 0.044819 -------------------------- 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.151 Start vector guessed from diagonal ... selected element no.136 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 0.2409733858 6.5572193843 2 0.2704122067 7.3582904522 3 0.4770703744 12.9817452532 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.913687046263831 @@ 1 2 -112.884248225303352 @@ 1 3 -112.677590057615561 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8093 % Double Excitation Contribution (+/-): 0.6552 % / 0.5355 % ||T1||/||T2|| : 9.1096 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 | | 0.680103 | | 3 3 | 1 1 | 151 | | 0.680103 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.058150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.198806 Printed all double excitations greater than 0.021824 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6226 % Double Excitation Contribution (+/-): 0.2784 % / 1.0990 % ||T1||/||T2|| : 8.4618 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 | | 0.682604 | | 3 3 | 1 1 | 151 | | -0.682604 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.068074 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.198618 Printed all double excitations greater than 0.023472 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5394 % Double Excitation Contribution (+/-): 0.4647 % / 0.9959 % ||T1||/||T2|| : 8.2136 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 | | 0.956910 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 136 82 | (+) 9262 | 0.029610 | | 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.037968 | | 3 1 3 1 | 1 1 1 4 | 151 82 | (+) 11407 | 0.029610 | | 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.037968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.198534 Printed all double excitations greater than 0.024171 ******************************************************************************* -------------------------- 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. 46 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2744331105 7.4677048102 2 0.4740107848 12.8984895855 3 0.5528769894 15.0445481800 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.880227321509011 @@ 2 2 -112.680649647201605 @@ 2 3 -112.601783442604429 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3194 % Double Excitation Contribution : 4.6806 % ||T1||/||T2|| : 4.5127 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 | | 0.939988 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.102206 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.084715 | | 1 1 2 1 | 10 16 1 3 | 85 70 | 7537 | -0.052581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.195263 Printed all double excitations greater than 0.043270 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0529 % Double Excitation Contribution : 8.9471 % ||T1||/||T2|| : 3.1901 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 | | 0.910672 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.068901 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.064675 | | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.118855 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.150272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9354 Printed all single excitations greater than 0.190843 Printed all double excitations greater than 0.059823 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5570 % Double Excitation Contribution : 5.4430 % ||T1||/||T2|| : 4.1680 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 | | 0.953847 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 8 5 5 | 67 116 | 12487 | 0.046848 | | 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.119194 | | 1 1 2 1 | 18 8 1 5 | 93 116 | 12513 | 0.061974 | | 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | -0.097736 | | 4 1 3 1 | 6 8 1 5 | 108 116 | 12528 | 0.050678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.194481 Printed all double excitations greater than 0.046660 ******************************************************************************* -------------------------- 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. 46 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2048226524 5.5735078898 2 0.4015105864 10.9256588312 3 0.5314671213 14.4619560322 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.949837779607279 @@ 2 2 -112.753149845612910 @@ 2 3 -112.623193310739779 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0862 % Double Excitation Contribution (+/-): 0.2612 % / 0.6526 % ||T1||/||T2|| : 10.4132 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 | | 0.962416 | | 2 1 | 2 5 | 62 | | -0.224029 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.024721 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | 0.024747 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.032674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.199084 Printed all double excitations greater than 0.019118 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6859 % Double Excitation Contribution (+/-): 0.6520 % / 1.6621 % ||T1||/||T2|| : 6.4972 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 | | 0.953775 | | 2 1 | 2 4 | 47 | | -0.222962 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.041717 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | -0.038322 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.041646 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.036898 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.050043 | | 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | -0.037756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.197672 Printed all double excitations greater than 0.030424 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3932 % Double Excitation Contribution (+/-): 0.4557 % / 1.1511 % ||T1||/||T2|| : 7.8252 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 | | 0.967846 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 16 8 1 5 | 91 116 | (-) 12511 | 0.053497 | | 1 1 2 1 | 18 8 1 5 | 93 116 | (-) 12513 | -0.026217 | | 4 1 3 1 | 4 8 1 5 | 106 116 | (+) 12526 | -0.041174 | | 4 1 3 1 | 4 8 1 5 | 106 116 | (-) 12526 | 0.047730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.198387 Printed all double excitations greater than 0.025352 ******************************************************************************* -------------------------- 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. 46 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2744331105 7.4677048102 2 0.4740107848 12.8984895855 3 0.5528769894 15.0445481800 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.880227321509011 @@ 3 2 -112.680649647201605 @@ 3 3 -112.601783442604443 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3194 % Double Excitation Contribution : 4.6806 % ||T1||/||T2|| : 4.5127 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 | | 0.939988 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.084715 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.102206 | | 1 1 3 1 | 4 16 1 3 | 85 70 | 7537 | -0.052581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.195263 Printed all double excitations greater than 0.043270 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0529 % Double Excitation Contribution : 8.9471 % ||T1||/||T2|| : 3.1901 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 | | 0.910672 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.064675 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.068901 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.150272 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.118855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9354 Printed all single excitations greater than 0.190843 Printed all double excitations greater than 0.059823 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5570 % Double Excitation Contribution : 5.4430 % ||T1||/||T2|| : 4.1680 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 | | 0.953847 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | -0.097736 | | 3 1 1 1 | 3 18 1 5 | 3 126 | 13503 | 0.050678 | | 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.119194 | | 3 1 1 1 | 3 18 2 5 | 18 126 | 13518 | 0.061974 | | 1 1 3 1 | 4 17 1 5 | 85 125 | 13477 | 0.046848 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.194481 Printed all double excitations greater than 0.046660 ******************************************************************************* -------------------------- 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. 46 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2048226524 5.5735078898 2 0.4015105864 10.9256588312 3 0.5314671213 14.4619560322 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.949837779607279 @@ 3 2 -112.753149845612910 @@ 3 3 -112.623193310739794 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0862 % Double Excitation Contribution (+/-): 0.2612 % / 0.6526 % ||T1||/||T2|| : 10.4132 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 | | 0.962416 | | 3 1 | 2 5 | 62 | | -0.224029 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.032674 | | 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.024721 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | -0.024747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.199084 Printed all double excitations greater than 0.019118 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6859 % Double Excitation Contribution (+/-): 0.6520 % / 1.6621 % ||T1||/||T2|| : 6.4972 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 | | 0.953775 | | 3 1 | 2 4 | 47 | | -0.222962 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.041646 | | 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.041717 | | 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.037756 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.050043 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.036898 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | 0.038322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.197672 Printed all double excitations greater than 0.030424 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3932 % Double Excitation Contribution (+/-): 0.4557 % / 1.1511 % ||T1||/||T2|| : 7.8252 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 | | 0.967846 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 18 1 5 | 1 126 | (-) 13501 | 0.047730 | | 3 1 1 1 | 1 18 2 5 | 16 126 | (-) 13516 | 0.053497 | | 3 1 1 1 | 3 18 2 5 | 18 126 | (-) 13518 | -0.026217 | | 4 1 1 2 | 4 8 3 1 | 16 83 | (+) 22756 | 0.041174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.198387 Printed all double excitations greater than 0.025352 ******************************************************************************* -------------------------- 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. 46 Start vector guessed from diagonal ... selected element no. 31 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 0.2959090494 8.0520948354 2 0.3075592763 8.3691136335 3 0.6716024845 18.2752332414 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.858751382588224 @@ 4 2 -112.847101155770815 @@ 4 3 -112.483057947551060 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8580 % Double Excitation Contribution : 5.1420 % ||T1||/||T2|| : 4.2951 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 | | -0.671529 | | 3 2 | 1 1 | 31 | | 0.671609 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.076828 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.076818 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.076819 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.076827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.194790 Printed all double excitations greater than 0.045352 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9473 % Double Excitation Contribution : 6.0527 % ||T1||/||T2|| : 3.9397 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 | | 0.669309 | | 3 2 | 1 1 | 31 | | 0.669298 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.082228 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.082230 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.088934 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.088933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.193853 Printed all double excitations greater than 0.049205 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3048 % Double Excitation Contribution : 7.6952 % ||T1||/||T2|| : 3.4634 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 | | 0.661955 | | 3 2 | 2 1 | 32 | | 0.661935 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 22 1 5 | 1 130 | 19405 | -0.104015 | | 3 1 2 1 | 1 7 1 4 | 31 88 | 16915 | -0.104012 | | 2 1 3 1 | 1 7 1 4 | 46 88 | 16930 | -0.099777 | | 2 1 3 1 | 1 21 1 5 | 46 129 | 19390 | -0.099780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.192151 Printed all double excitations greater than 0.055481 ******************************************************************************* -------------------------- 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. 46 Start vector guessed from diagonal ... selected element no. 31 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 0.2704110127 7.3582579600 2 0.2943264724 8.0090307226 3 0.6705397420 18.2463145480 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.884249419368359 @@ 4 2 -112.860333959663166 @@ 4 3 -112.484120690010926 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6225 % Double Excitation Contribution (+/-): 0.2784 % / 1.0991 % ||T1||/||T2|| : 8.4615 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 | | 0.682600 | | 3 2 | 1 1 | 31 | | 0.682607 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.032344 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.032346 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.035731 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.035729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.198618 Printed all double excitations greater than 0.023473 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3017 % Double Excitation Contribution (+/-): 0.3119 % / 1.3864 % ||T1||/||T2|| : 7.6081 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 | | -0.683761 | | 3 2 | 1 1 | 31 | | 0.683761 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.035609 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.035612 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.042439 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.042434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.198294 Printed all double excitations greater than 0.026064 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5922 % Double Excitation Contribution (+/-): 0.6068 % / 1.8011 % ||T1||/||T2|| : 6.3664 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 | | 0.680734 | | 3 2 | 2 1 | 32 | | 0.680718 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 4 | 2 86 | (+) 16766 | 0.035217 | | 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | 0.050864 | | 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | 0.050864 | | 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | 0.048661 | | 2 1 3 1 | 1 21 1 5 | 46 129 | (+) 19390 | -0.035216 | | 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | 0.048662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.197577 Printed all double excitations greater than 0.031034 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 : -113.1546604320248122 Iter. 1: Coupled cluster CCSD energy : -113.1169558412268685 Iter. 2: Coupled cluster CCSD energy : -113.1302065468383233 Iter. 3: Coupled cluster CCSD energy : -113.1343426468322093 Iter. 4: Coupled cluster CCSD energy : -113.1345815642583545 Iter. 5: Coupled cluster CCSD energy : -113.1345855895764316 Iter. 6: Coupled cluster CCSD energy : -113.1345085213405355 Iter. 7: Coupled cluster CCSD energy : -113.1344804316468213 Iter. 8: Coupled cluster CCSD energy : -113.1344769706603017 Iter. 9: Coupled cluster CCSD energy : -113.1344746976962057 Iter. 10: Coupled cluster CCSD energy : -113.1344750149141305 Iter. 11: Coupled cluster CCSD energy : -113.1344746214624735 Iter. 12: Coupled cluster CCSD energy : -113.1344746004646424 Iter. 13: Coupled cluster CCSD energy : -113.1344745895785593 Iter. 14: Coupled cluster CCSD energy : -113.1344745926004549 CCSD energy converged to within 0.10D-07 is -113.134474592600 Final 2-norm of the CC vector function: 7.57515099D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.7296828864 Total RSTAR energy: -113.1546604320 Total CCSD energy: -113.1344745926 +--------------------------------------------+ ! 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 0.2827330905 7.6935587535 2 0.4274963226 11.6327666828 3 0.5343797767 14.5412134166 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.851741502135098 @@ 1 2 -112.706978269993186 @@ 1 3 -112.600094815944402 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4678 % Double Excitation Contribution : 6.5322 % ||T1||/||T2|| : 3.7827 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 | | -0.666535 | | 3 3 | 1 1 | 151 | | 0.666535 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.108675 | | 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | -0.055266 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.108675 | | 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | 0.055266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.193357 Printed all double excitations greater than 0.051116 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6286 % Double Excitation Contribution : 7.3714 % ||T1||/||T2|| : 3.5449 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 | | 0.307267 | | 2 2 | 1 1 | 136 | | 0.604974 | | 3 3 | 1 1 | 151 | | 0.604974 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.099220 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.103961 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.099220 | | 2 3 3 2 | 1 1 1 1 | 46 31 | 26533 | -0.059886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9276 Printed all single excitations greater than 0.192488 Printed all double excitations greater than 0.054300 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5412 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0123 % Double Excitation Contribution : 6.9877 % ||T1||/||T2|| : 3.6484 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 | | 0.868589 | | 1 1 | 2 5 | 110 | | -0.237730 | | 2 2 | 1 1 | 136 | | -0.216867 | | 3 3 | 1 1 | 151 | | -0.216867 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 136 82 | 9262 | 0.069032 | | 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.053503 | | 3 1 3 1 | 1 1 1 4 | 151 82 | 11407 | 0.069032 | | 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.053503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.192886 Printed all double excitations greater than 0.052869 -------------------------- 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 0.2207975901 6.0082080572 2 0.2519482596 6.8558608926 3 0.4800368987 13.0624684855 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.913677002486068 @@ 1 2 -112.882526333014340 @@ 1 3 -112.654437693901315 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8047 % Double Excitation Contribution (+/-): 0.5678 % / 0.6275 % ||T1||/||T2|| : 9.0917 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 | | 0.679572 | | 3 3 | 1 1 | 151 | | 0.679572 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.053329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.198801 Printed all double excitations greater than 0.021866 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5104 % Double Excitation Contribution (+/-): 0.1912 % / 1.2984 % ||T1||/||T2|| : 8.1321 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 | | 0.681711 | | 3 3 | 1 1 | 151 | | -0.681711 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.073071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.198505 Printed all double excitations greater than 0.024410 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2030 % Double Excitation Contribution (+/-): 0.2992 % / 1.4978 % ||T1||/||T2|| : 7.3925 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 | | 0.949287 | | 1 1 | 4 5 | 112 | | 0.215542 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.035446 | | 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.030191 | | 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.035446 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.030191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.198195 Printed all double excitations greater than 0.026810 ******************************************************************************* -------------------------- 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 0.2714512075 7.3865631010 2 0.4630886465 12.6012830826 3 0.5452586347 14.8372422034 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.863023385119263 @@ 2 2 -112.671385946121518 @@ 2 3 -112.589215957871360 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6834 % Double Excitation Contribution : 5.3166 % ||T1||/||T2|| : 4.2201 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 | | 0.938317 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.105904 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.071223 | | 1 1 2 1 | 10 16 1 3 | 85 70 | 7537 | -0.050349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9483 Printed all single excitations greater than 0.194611 Printed all double excitations greater than 0.046116 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6013 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.9592 % Double Excitation Contribution : 20.0408 % ||T1||/||T2|| : 1.9975 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 | | 0.857972 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.153092 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.310321 | | 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.164536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9396 Printed all single excitations greater than 0.178840 Printed all double excitations greater than 0.089534 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2892 % Double Excitation Contribution : 6.7108 % ||T1||/||T2|| : 3.7285 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 | | 0.949108 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.130126 | | 1 1 2 1 | 18 8 1 5 | 93 116 | 12513 | 0.069187 | | 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | -0.078801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.193173 Printed all double excitations greater than 0.051810 ******************************************************************************* -------------------------- 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 0.1991823780 5.4200282156 2 0.4002380542 10.8910314671 3 0.5204014841 14.1608447269 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.935292214599343 @@ 2 2 -112.734236538445600 @@ 2 3 -112.614073108513765 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4200 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8989 % Double Excitation Contribution (+/-): 0.1930 % / 0.9081 % ||T1||/||T2|| : 9.4771 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 | | 0.959270 | | 2 1 | 2 5 | 62 | | -0.232147 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.033698 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.021806 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.027429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.198896 Printed all double excitations greater than 0.020987 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3767 % Double Excitation Contribution (+/-): 0.3757 % / 2.2476 % ||T1||/||T2|| : 6.0926 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 | | 0.949591 | | 2 1 | 2 4 | 47 | | -0.220299 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.042412 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.034322 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.075234 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.055470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.197359 Printed all double excitations greater than 0.032393 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8819 % Double Excitation Contribution (+/-): 0.3102 % / 1.8079 % ||T1||/||T2|| : 6.7980 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 | | 0.958347 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | -0.046655 | | 1 1 2 1 | 16 8 1 5 | 91 116 | (-) 12511 | 0.060077 | | 4 1 3 1 | 4 8 1 5 | 106 116 | (-) 12526 | 0.040664 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | 0.035824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.197871 Printed all double excitations greater than 0.029107 ******************************************************************************* -------------------------- 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 0.2714512075 7.3865631010 2 0.4630886465 12.6012830826 3 0.5452586347 14.8372422034 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.863023385119249 @@ 3 2 -112.671385946121518 @@ 3 3 -112.589215957871360 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6834 % Double Excitation Contribution : 5.3166 % ||T1||/||T2|| : 4.2201 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 | | 0.938317 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.071223 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.105904 | | 1 1 3 1 | 4 16 1 3 | 85 70 | 7537 | -0.050349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9483 Printed all single excitations greater than 0.194611 Printed all double excitations greater than 0.046116 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6013 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.9592 % Double Excitation Contribution : 20.0408 % ||T1||/||T2|| : 1.9975 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 | | 0.857972 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.310321 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.153092 | | 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.164536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9396 Printed all single excitations greater than 0.178840 Printed all double excitations greater than 0.089534 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2892 % Double Excitation Contribution : 6.7108 % ||T1||/||T2|| : 3.7285 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 | | 0.949108 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | -0.078801 | | 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.130126 | | 3 1 1 1 | 3 18 2 5 | 18 126 | 13518 | 0.069187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.193173 Printed all double excitations greater than 0.051810 ******************************************************************************* -------------------------- 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 0.1991823780 5.4200282156 2 0.4002380542 10.8910314671 3 0.5204014841 14.1608447269 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.935292214599329 @@ 3 2 -112.734236538445586 @@ 3 3 -112.614073108513779 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4200 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8989 % Double Excitation Contribution (+/-): 0.1930 % / 0.9081 % ||T1||/||T2|| : 9.4771 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 | | 0.959270 | | 3 1 | 2 5 | 62 | | -0.232147 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.033698 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.021806 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.027429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.198896 Printed all double excitations greater than 0.020987 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3767 % Double Excitation Contribution (+/-): 0.3757 % / 2.2476 % ||T1||/||T2|| : 6.0926 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 | | 0.949591 | | 3 1 | 2 4 | 47 | | -0.220299 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.042412 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.075234 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.034322 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.055470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.197359 Printed all double excitations greater than 0.032393 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8819 % Double Excitation Contribution (+/-): 0.3102 % / 1.8079 % ||T1||/||T2|| : 6.7980 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 | | 0.958347 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.046655 | | 3 1 1 1 | 1 18 1 5 | 1 126 | (-) 13501 | 0.040664 | | 3 1 1 1 | 1 18 2 5 | 16 126 | (-) 13516 | 0.060077 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | 0.035824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.197871 Printed all double excitations greater than 0.029107 ******************************************************************************* -------------------------- 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 0.2779994491 7.5647498190 2 0.2827325059 7.6935428466 3 0.6461673056 17.5831068158 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.856475143524861 @@ 4 2 -112.851742086702643 @@ 4 3 -112.488307287031148 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6004 % Double Excitation Contribution : 6.3996 % ||T1||/||T2|| : 3.8244 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 | | -0.666442 | | 3 2 | 1 1 | 31 | | 0.666445 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.089756 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.089755 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.089755 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.089756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.193495 Printed all double excitations greater than 0.050595 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0342 % Double Excitation Contribution : 8.9658 % ||T1||/||T2|| : 3.1864 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 | | 0.657804 | | 3 2 | 1 1 | 31 | | 0.657804 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.060607 | | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.101562 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.101562 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.112952 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.112952 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.190824 Printed all double excitations greater than 0.059886 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.8608 % Double Excitation Contribution : 97.1392 % ||T1||/||T2|| : 0.1716 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 | | 0.040642 | | 3 2 | 1 1 | 31 | | 0.040645 | | 4 1 | 1 5 | 25 | | 0.152160 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.900989 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.198054 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.198055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.033828 Printed all double excitations greater than 0.197118 ******************************************************************************* -------------------------- 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 0.2519493302 6.8558900256 2 0.2713640925 7.3841925820 3 0.6046592515 16.4536152075 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.882525262395873 @@ 4 2 -112.863110500094947 @@ 4 3 -112.529815341144456 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5104 % Double Excitation Contribution (+/-): 0.1912 % / 1.2984 % ||T1||/||T2|| : 8.1322 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 | | 0.681711 | | 3 2 | 1 1 | 31 | | 0.681711 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.031843 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.031843 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.041226 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.041226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.198505 Printed all double excitations greater than 0.024410 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8117 % Double Excitation Contribution (+/-): 0.2012 % / 1.9871 % ||T1||/||T2|| : 6.6857 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 | | -0.681385 | | 3 2 | 1 1 | 31 | | 0.681385 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.031365 | | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.037484 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.037484 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.053073 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.053073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.197800 Printed all double excitations greater than 0.029586 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2927 % Double Excitation Contribution (+/-): 7.0941 % / 91.6132 % ||T1||/||T2|| : 0.1144 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 | | -0.077990 | | 3 2 | 1 1 | 31 | | 0.077990 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 5 | 46 61 | (+) 6526 | 0.238337 | | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.862541 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.208732 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.208732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9487 Printed all single excitations greater than 0.022739 Printed all double excitations greater than 0.198703 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 : -113.1344745926004549 Iter. 1: Coupled cluster CC3 energy : -113.1626006055337115 Iter. 2: Coupled cluster CC3 energy : -113.1596360534632169 Iter. 3: Coupled cluster CC3 energy : -113.1605935192617522 Iter. 4: Coupled cluster CC3 energy : -113.1610062752374546 Iter. 5: Coupled cluster CC3 energy : -113.1609875220658381 Iter. 6: Coupled cluster CC3 energy : -113.1610028590021813 Iter. 7: Coupled cluster CC3 energy : -113.1610065911651617 Iter. 8: Coupled cluster CC3 energy : -113.1610062226370559 Iter. 9: Coupled cluster CC3 energy : -113.1610062241996246 CC3 energy converged to within 0.10D-07 is -113.161006224200 Final 2-norm of the CC vector function: 2.79394271D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.7296828864 Total RSTAR energy: -113.1344745926 Total CC3 energy: -113.1610062242 +--------------------------------------------+ ! 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= 0.534380 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2847807664 7.7492788499 2 0.4214056166 11.4670301424 3 0.5210487892 14.1784587948 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.876225457806015 @@ 1 2 -112.739600607567482 @@ 1 3 -112.639957435008213 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4046 % Double Excitation Contribution : 8.5954 % ||T1||/||T2|| : 3.2610 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 | | -0.659472 | | 3 3 | 1 1 | 151 | | 0.659472 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.130704 | | 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | -0.070271 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.130704 | | 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | 0.070271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.191212 Printed all double excitations greater than 0.058636 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.8415 % Double Excitation Contribution : 12.1585 % ||T1||/||T2|| : 2.6879 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 | | 0.330317 | | 2 2 | 1 1 | 136 | | 0.580011 | | 3 3 | 1 1 | 151 | | 0.580011 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.133801 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.152758 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.133801 | | 2 3 3 2 | 1 1 1 1 | 46 31 | 26533 | -0.088514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9214 Printed all single excitations greater than 0.187448 Printed all double excitations greater than 0.069738 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1193 % Double Excitation Contribution : 9.8807 % ||T1||/||T2|| : 3.0201 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 | | 0.857665 | | 1 1 | 2 5 | 110 | | -0.262702 | | 2 2 | 1 1 | 136 | | -0.193244 | | 3 3 | 1 1 | 151 | | -0.193244 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 136 82 | 9262 | 0.080576 | | 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.066838 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.063257 | | 3 1 3 1 | 1 1 1 4 | 151 82 | 11407 | 0.080576 | | 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.066838 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.063257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.189862 Printed all double excitations greater than 0.062867 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= 0.521049 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.284829 7.750580 2 0.421371 11.466079 3 0.521141 14.180968 Converged root to diff. -0.000092 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.639865231644649 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7506 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4230 % Double Excitation Contribution : 8.5770 % ||T1||/||T2|| : 3.2648 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 | | -0.659540 | | 3 3 | 1 1 | 151 | | 0.659540 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.130496 | | 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | -0.070140 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.130496 | | 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | 0.070140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.191231 Printed all double excitations greater than 0.058573 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.9032 % Double Excitation Contribution : 12.0968 % ||T1||/||T2|| : 2.6957 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 | | 0.329665 | | 2 2 | 1 1 | 136 | | 0.580472 | | 3 3 | 1 1 | 151 | | 0.580472 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.133409 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.151988 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.133409 | | 2 3 3 2 | 1 1 1 1 | 46 31 | 26533 | -0.088399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9215 Printed all single excitations greater than 0.187513 Printed all double excitations greater than 0.069561 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1810 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1483 % Double Excitation Contribution : 9.8517 % ||T1||/||T2|| : 3.0250 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 | | 0.857933 | | 1 1 | 2 5 | 110 | | -0.262626 | | 2 2 | 1 1 | 136 | | -0.193126 | | 3 3 | 1 1 | 151 | | -0.193126 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 136 82 | 9262 | 0.080489 | | 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.066756 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.063199 | | 3 1 3 1 | 1 1 1 4 | 151 82 | 11407 | 0.080489 | | 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.066756 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.063199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.189893 Printed all double excitations greater than 0.062775 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= 0.421371 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285188 7.760368 2 0.421185 11.461035 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= 0.421185 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285189 7.760375 2 0.421185 11.461023 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.739821361856826 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5628 % Double Excitation Contribution : 8.4372 % ||T1||/||T2|| : 3.2943 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 | | -0.660053 | | 3 3 | 1 1 | 151 | | 0.660053 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.128879 | | 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | -0.069195 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.128879 | | 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | 0.069195 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9561 Printed all single excitations greater than 0.191377 Printed all double excitations greater than 0.058094 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.3231 % Double Excitation Contribution : 11.6769 % ||T1||/||T2|| : 2.7503 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 | | 0.325250 | | 2 2 | 1 1 | 136 | | 0.583589 | | 3 3 | 1 1 | 151 | | 0.583589 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.130727 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.146933 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.130727 | | 2 3 3 2 | 1 1 1 1 | 46 31 | 26533 | -0.087434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9221 Printed all single excitations greater than 0.187961 Printed all double excitations greater than 0.068343 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.285189 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285643 7.772754 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.285643 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285643 7.772739 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 -112.875363318586835 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7264 % Double Excitation Contribution : 8.2736 % ||T1||/||T2|| : 3.3297 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 | | -0.660652 | | 3 3 | 1 1 | 151 | | 0.660652 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.126994 | | 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | -0.068070 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.126994 | | 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | 0.068070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.191548 Printed all double excitations greater than 0.057528 -------------------------- 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= 0.480037 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2289409567 6.2298003339 2 0.2577652059 7.0141480524 3 0.4679829243 12.7344631577 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.932065267507411 @@ 1 2 -112.903241018347643 @@ 1 3 -112.693023299868130 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3528 % Double Excitation Contribution (+/-): 0.9170 % / 0.7302 % ||T1||/||T2|| : 7.7271 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 | | 0.678521 | | 3 3 | 1 1 | 151 | | 0.678521 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.073078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.198346 Printed all double excitations greater than 0.025669 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9022 % Double Excitation Contribution (+/-): 0.2175 % / 1.8804 % ||T1||/||T2|| : 6.8314 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 | | 0.679973 | | 3 3 | 1 1 | 151 | | -0.679973 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.095712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.197891 Printed all double excitations greater than 0.028968 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6151 % Double Excitation Contribution (+/-): 0.3673 % / 2.0175 % ||T1||/||T2|| : 6.3977 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 | | 0.948048 | | 1 1 | 4 5 | 112 | | 0.209592 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.041007 | | 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.036456 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.031746 | | 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.041007 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.036456 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.031746 | | 1 2 2 1 | 1 1 1 5 | 76 61 | (-) 16606 | -0.034956 | | 1 3 3 1 | 1 1 1 5 | 82 61 | (-) 22963 | -0.034956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.197601 Printed all double excitations greater than 0.030886 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= 0.467983 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.228934 6.229621 2 0.257778 7.014498 3 0.468081 12.737130 Converged root to diff. -0.000098 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.692925288150590 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3565 % Double Excitation Contribution (+/-): 0.9139 % / 0.7296 % ||T1||/||T2|| : 7.7359 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 | | 0.678533 | | 3 3 | 1 1 | 151 | | 0.678533 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.072925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.198350 Printed all double excitations greater than 0.025640 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9067 % Double Excitation Contribution (+/-): 0.2172 % / 1.8761 % ||T1||/||T2|| : 6.8389 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 | | 0.679986 | | 3 3 | 1 1 | 151 | | -0.679986 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.095558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.197896 Printed all double excitations greater than 0.028937 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6172 % Double Excitation Contribution (+/-): 0.3669 % / 2.0159 % ||T1||/||T2|| : 6.4006 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 | | 0.948066 | | 1 1 | 4 5 | 112 | | 0.209594 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.040970 | | 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.036450 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.031728 | | 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.040970 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.036450 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.031728 | | 1 2 2 1 | 1 1 1 5 | 76 61 | (-) 16606 | -0.034947 | | 1 3 3 1 | 1 1 1 5 | 82 61 | (-) 22963 | -0.034947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.197603 Printed all double excitations greater than 0.030873 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= 0.257778 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.228751 6.224620 2 0.257943 7.018977 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= 0.257943 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.228751 6.224635 2 0.257943 7.018988 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.903063147719593 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4232 % Double Excitation Contribution (+/-): 0.8528 % / 0.7240 % ||T1||/||T2|| : 7.9005 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 | | 0.678758 | | 3 3 | 1 1 | 151 | | 0.678758 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.069516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.198417 Printed all double excitations greater than 0.025114 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9935 % Double Excitation Contribution (+/-): 0.2156 % / 1.7909 % ||T1||/||T2|| : 6.9884 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 | | 0.680296 | | 3 3 | 1 1 | 151 | | -0.680296 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.092111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.197983 Printed all double excitations greater than 0.028330 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.228751 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.228733 6.224152 Converged root to diff. 0.000018 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.932272827386399 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4306 % Double Excitation Contribution (+/-): 0.8462 % / 0.7232 % ||T1||/||T2|| : 7.9196 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 | | 0.678781 | | 3 3 | 1 1 | 151 | | 0.678781 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.069146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.198424 Printed all double excitations greater than 0.025055 ******************************************************************************* -------------------------- 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= 0.545259 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2675601817 7.2806829033 2 0.4373596707 11.9011620370 3 0.5447395936 14.8231183771 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.893446042509026 @@ 2 2 -112.723646553511159 @@ 2 3 -112.616266630553383 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8132 % Double Excitation Contribution : 7.1868 % ||T1||/||T2|| : 3.5937 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 | | 0.933606 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.132910 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.094126 | | 1 1 2 1 | 10 16 1 3 | 85 70 | 7537 | -0.054748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9493 Printed all single excitations greater than 0.192679 Printed all double excitations greater than 0.053616 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 60.9726 % Double Excitation Contribution : 39.0274 % ||T1||/||T2|| : 1.2499 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 | | 0.752014 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.225955 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.442254 | | 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.256921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9371 Printed all single excitations greater than 0.156170 Printed all double excitations greater than 0.124944 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.4887 % Double Excitation Contribution : 17.5113 % ||T1||/||T2|| : 2.1704 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 | | 0.891050 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.152809 | | 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | -0.092870 | | 4 3 1 1 | 1 11 1 4 | 1 56 | 21121 | -0.200855 | | 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.190705 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9501 Printed all single excitations greater than 0.181647 Printed all double excitations greater than 0.083693 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= 0.544740 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267563 7.280759 2 0.437369 11.901409 3 0.544741 14.823160 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.616265100056864 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8133 % Double Excitation Contribution : 7.1867 % ||T1||/||T2|| : 3.5937 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 | | 0.933606 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.132910 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.094127 | | 1 1 2 1 | 10 16 1 3 | 85 70 | 7537 | -0.054749 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9493 Printed all single excitations greater than 0.192679 Printed all double excitations greater than 0.053616 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 60.9730 % Double Excitation Contribution : 39.0270 % ||T1||/||T2|| : 1.2499 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 | | 0.752013 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.225954 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.442254 | | 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.256917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9371 Printed all single excitations greater than 0.156170 Printed all double excitations greater than 0.124943 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.4883 % Double Excitation Contribution : 17.5117 % ||T1||/||T2|| : 2.1704 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 | | 0.891049 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.152809 | | 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | -0.092870 | | 4 3 1 1 | 1 11 1 4 | 1 56 | 21121 | -0.200856 | | 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.190711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9501 Printed all single excitations greater than 0.181646 Printed all double excitations greater than 0.083694 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= 0.437369 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.268170 7.297271 2 0.439071 11.947720 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= 0.439071 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.268161 7.297036 2 0.439042 11.946950 Converged root to diff. 0.000028 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.721963868058694 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9214 % Double Excitation Contribution : 7.0786 % ||T1||/||T2|| : 3.6231 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 | | 0.933857 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.131263 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.092507 | | 1 1 2 1 | 10 16 1 3 | 85 70 | 7537 | -0.054643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9491 Printed all single excitations greater than 0.192791 Printed all double excitations greater than 0.053211 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 61.9098 % Double Excitation Contribution : 38.0902 % ||T1||/||T2|| : 1.2749 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 | | 0.757627 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.221574 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.437038 | | 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.254476 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9375 Printed all single excitations greater than 0.157366 Printed all double excitations greater than 0.123434 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.268161 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.269031 7.320710 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.269031 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.269027 7.320610 Converged root to diff. 0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.891978746303991 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0684 % Double Excitation Contribution : 6.9316 % ||T1||/||T2|| : 3.6642 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 | | 0.934210 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.129019 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.090373 | | 1 1 2 1 | 10 16 1 3 | 85 70 | 7537 | -0.054477 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9490 Printed all single excitations greater than 0.192944 Printed all double excitations greater than 0.052656 ******************************************************************************* -------------------------- 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= 0.520401 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1957051591 5.3254082750 2 0.3926002466 10.6831961500 3 0.4680751503 12.7369727528 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.965301065142143 @@ 2 2 -112.768405977643596 @@ 2 3 -112.692931073943669 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4551 % Double Excitation Contribution (+/-): 0.2706 % / 1.2743 % ||T1||/||T2|| : 7.9830 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 | | 0.958923 | | 2 1 | 2 5 | 62 | | -0.220204 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | 0.027263 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.043086 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.032189 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.039791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.198449 Printed all double excitations greater than 0.024859 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5802 % Double Excitation Contribution (+/-): 0.9867 % / 5.4331 % ||T1||/||T2|| : 3.8180 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 | | 0.927085 | | 2 1 | 2 4 | 47 | | -0.214590 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.067788 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.072272 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.130898 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.114956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.193474 Printed all double excitations greater than 0.050674 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.2051 % Double Excitation Contribution (+/-): 12.9520 % / 67.8429 % ||T1||/||T2|| : 0.4875 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 77 | | 0.087693 | | 2 1 | 1 4 | 46 | | -0.351351 | | 2 1 | 1 5 | 61 | | -0.131509 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.324292 | | 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.460011 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.590560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9022 Printed all single excitations greater than 0.087647 Printed all double excitations greater than 0.179772 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= 0.468075 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.196050 5.334793 2 0.392971 10.693298 3 0.469541 12.776858 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= 0.469541 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.196043 5.334604 2 0.392979 10.693504 3 0.469503 12.775837 Converged root to diff. 0.000037 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.691502823136190 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4653 % Double Excitation Contribution (+/-): 0.2687 % / 1.2660 % ||T1||/||T2|| : 8.0099 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 | | 0.958967 | | 2 1 | 2 5 | 62 | | -0.220456 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | 0.027053 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.042854 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.032069 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.039538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.198459 Printed all double excitations greater than 0.024777 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7472 % Double Excitation Contribution (+/-): 0.9512 % / 5.3016 % ||T1||/||T2|| : 3.8720 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 | | 0.928230 | | 2 1 | 2 4 | 47 | | -0.214702 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.066686 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.070629 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.129022 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.113299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.193646 Printed all double excitations greater than 0.050011 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.9314 % Double Excitation Contribution (+/-): 13.0010 % / 68.0676 % ||T1||/||T2|| : 0.4832 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 | | -0.090699 | | 1 2 | 2 1 | 77 | | 0.089083 | | 2 1 | 1 4 | 46 | | -0.346118 | | 2 1 | 1 5 | 61 | | -0.131467 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.324871 | | 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.459836 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.591804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9058 Printed all single excitations greater than 0.087021 Printed all double excitations greater than 0.180076 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= 0.392979 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.196514 5.347409 2 0.393476 10.707028 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= 0.393476 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.196512 5.347352 2 0.393479 10.707106 Converged root to diff. -0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.767527292946895 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4794 % Double Excitation Contribution (+/-): 0.2664 % / 1.2541 % ||T1||/||T2|| : 8.0477 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 | | 0.959024 | | 2 1 | 2 5 | 62 | | -0.220839 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | 0.026765 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.042520 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.031856 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.039172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.198474 Printed all double excitations greater than 0.024662 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7071 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9663 % Double Excitation Contribution (+/-): 0.9070 % / 5.1267 % ||T1||/||T2|| : 3.9463 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 | | 0.929732 | | 2 1 | 2 4 | 47 | | -0.214866 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.065267 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.068530 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.126485 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.110979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.193872 Printed all double excitations greater than 0.049127 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.196512 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.197592 5.376754 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.197592 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.197588 5.376652 Converged root to diff. 0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.963417876453974 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5122 % Double Excitation Contribution (+/-): 0.2610 % / 1.2268 % ||T1||/||T2|| : 8.1371 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 | | 0.959145 | | 2 1 | 2 5 | 62 | | -0.221672 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | 0.026128 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.041775 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.031379 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.038316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.198507 Printed all double excitations greater than 0.024395 ******************************************************************************* -------------------------- 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= 0.545259 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2675601817 7.2806829033 2 0.4373596707 11.9011620370 3 0.5447395936 14.8231183771 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.893446042509026 @@ 3 2 -112.723646553511159 @@ 3 3 -112.616266630553383 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8132 % Double Excitation Contribution : 7.1868 % ||T1||/||T2|| : 3.5937 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 | | 0.933606 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.094126 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.132910 | | 1 1 3 1 | 4 16 1 3 | 85 70 | 7537 | -0.054748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9493 Printed all single excitations greater than 0.192679 Printed all double excitations greater than 0.053616 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 60.9726 % Double Excitation Contribution : 39.0274 % ||T1||/||T2|| : 1.2499 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 | | 0.752014 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.442254 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.225955 | | 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.256921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9371 Printed all single excitations greater than 0.156170 Printed all double excitations greater than 0.124944 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.4887 % Double Excitation Contribution : 17.5113 % ||T1||/||T2|| : 2.1704 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 | | 0.891050 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | -0.092870 | | 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.152809 | | 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.190705 | | 4 1 1 2 | 1 8 1 1 | 1 83 | 22741 | -0.200855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9501 Printed all single excitations greater than 0.181647 Printed all double excitations greater than 0.083693 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= 0.544740 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267563 7.280759 2 0.437369 11.901409 3 0.544741 14.823160 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.616265100056864 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8133 % Double Excitation Contribution : 7.1867 % ||T1||/||T2|| : 3.5937 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 | | 0.933606 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.094127 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.132910 | | 1 1 3 1 | 4 16 1 3 | 85 70 | 7537 | -0.054749 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9493 Printed all single excitations greater than 0.192679 Printed all double excitations greater than 0.053616 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 60.9730 % Double Excitation Contribution : 39.0270 % ||T1||/||T2|| : 1.2499 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 | | 0.752013 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.442254 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.225954 | | 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.256917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9371 Printed all single excitations greater than 0.156170 Printed all double excitations greater than 0.124943 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.4883 % Double Excitation Contribution : 17.5117 % ||T1||/||T2|| : 2.1704 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 | | 0.891049 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | -0.092870 | | 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.152809 | | 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.190711 | | 4 1 1 2 | 1 8 1 1 | 1 83 | 22741 | -0.200856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9501 Printed all single excitations greater than 0.181646 Printed all double excitations greater than 0.083694 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= 0.437369 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.268170 7.297271 2 0.439071 11.947720 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= 0.439071 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.268161 7.297036 2 0.439042 11.946950 Converged root to diff. 0.000028 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.721963868058694 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9214 % Double Excitation Contribution : 7.0786 % ||T1||/||T2|| : 3.6231 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 | | 0.933857 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.092507 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.131263 | | 1 1 3 1 | 4 16 1 3 | 85 70 | 7537 | -0.054643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9491 Printed all single excitations greater than 0.192791 Printed all double excitations greater than 0.053211 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 61.9098 % Double Excitation Contribution : 38.0902 % ||T1||/||T2|| : 1.2749 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 | | 0.757627 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.437038 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.221574 | | 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.254476 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9375 Printed all single excitations greater than 0.157366 Printed all double excitations greater than 0.123434 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.268161 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.269031 7.320710 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.269031 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.269027 7.320610 Converged root to diff. 0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.891978746303991 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0684 % Double Excitation Contribution : 6.9316 % ||T1||/||T2|| : 3.6642 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 | | 0.934210 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.090373 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.129019 | | 1 1 3 1 | 4 16 1 3 | 85 70 | 7537 | -0.054477 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9490 Printed all single excitations greater than 0.192944 Printed all double excitations greater than 0.052656 ******************************************************************************* -------------------------- 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= 0.520401 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1957051591 5.3254082750 2 0.3926002466 10.6831961500 3 0.4680751503 12.7369727528 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.965301065142143 @@ 3 2 -112.768405977643582 @@ 3 3 -112.692931073943669 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4551 % Double Excitation Contribution (+/-): 0.2706 % / 1.2743 % ||T1||/||T2|| : 7.9830 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 | | 0.958923 | | 3 1 | 2 5 | 62 | | -0.220204 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.043086 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.032189 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.039791 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | -0.027263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.198449 Printed all double excitations greater than 0.024859 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5802 % Double Excitation Contribution (+/-): 0.9867 % / 5.4331 % ||T1||/||T2|| : 3.8180 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 | | 0.927085 | | 3 1 | 2 4 | 47 | | -0.214590 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.067788 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.130898 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.072272 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.114956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.193474 Printed all double excitations greater than 0.050674 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.2051 % Double Excitation Contribution (+/-): 12.9520 % / 67.8429 % ||T1||/||T2|| : 0.4875 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 83 | | 0.087693 | | 3 1 | 1 4 | 46 | | -0.351351 | | 3 1 | 1 5 | 61 | | -0.131509 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.460011 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.324292 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.590560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9022 Printed all single excitations greater than 0.087647 Printed all double excitations greater than 0.179772 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= 0.468075 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.196050 5.334793 2 0.392971 10.693298 3 0.469541 12.776858 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= 0.469541 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.196043 5.334604 2 0.392979 10.693504 3 0.469503 12.775837 Converged root to diff. 0.000037 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.691502823136190 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4653 % Double Excitation Contribution (+/-): 0.2687 % / 1.2660 % ||T1||/||T2|| : 8.0099 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 | | 0.958967 | | 3 1 | 2 5 | 62 | | -0.220456 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.042854 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.032069 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.039538 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | -0.027053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.198459 Printed all double excitations greater than 0.024777 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7472 % Double Excitation Contribution (+/-): 0.9512 % / 5.3016 % ||T1||/||T2|| : 3.8720 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 | | 0.928230 | | 3 1 | 2 4 | 47 | | -0.214702 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.066686 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.129022 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.070629 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.113299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.193646 Printed all double excitations greater than 0.050011 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.9314 % Double Excitation Contribution (+/-): 13.0010 % / 68.0676 % ||T1||/||T2|| : 0.4832 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 | | -0.090699 | | 1 3 | 2 1 | 83 | | 0.089083 | | 3 1 | 1 4 | 46 | | -0.346118 | | 3 1 | 1 5 | 61 | | -0.131467 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.459836 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.324871 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.591804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9058 Printed all single excitations greater than 0.087021 Printed all double excitations greater than 0.180076 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= 0.392979 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.196514 5.347409 2 0.393476 10.707028 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= 0.393476 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.196512 5.347352 2 0.393479 10.707106 Converged root to diff. -0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.767527292946895 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4794 % Double Excitation Contribution (+/-): 0.2664 % / 1.2541 % ||T1||/||T2|| : 8.0477 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 | | 0.959024 | | 3 1 | 2 5 | 62 | | -0.220839 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.042520 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.031856 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.039172 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | -0.026765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.198474 Printed all double excitations greater than 0.024662 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7071 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9663 % Double Excitation Contribution (+/-): 0.9070 % / 5.1267 % ||T1||/||T2|| : 3.9463 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 | | 0.929732 | | 3 1 | 2 4 | 47 | | -0.214866 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.065267 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.126485 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.068530 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.110979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.193872 Printed all double excitations greater than 0.049127 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.196512 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.197592 5.376754 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.197592 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.197588 5.376652 Converged root to diff. 0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.963417876453960 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5122 % Double Excitation Contribution (+/-): 0.2610 % / 1.2268 % ||T1||/||T2|| : 8.1371 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 | | 0.959145 | | 3 1 | 2 5 | 62 | | -0.221672 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.041775 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.031379 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.038316 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | -0.026128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.198507 Printed all double excitations greater than 0.024395 ******************************************************************************* -------------------------- 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= 0.646167 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2801587235 7.6235066651 2 0.2843451517 7.7374251699 3 0.5475552006 14.8997349401 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.880847500693434 @@ 4 2 -112.876661072544536 @@ 4 3 -112.613451023584446 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5889 % Double Excitation Contribution : 9.4111 % ||T1||/||T2|| : 3.1025 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 | | -0.655827 | | 3 2 | 1 1 | 31 | | 0.655827 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.116712 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.116712 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.116712 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.116712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.190356 Printed all double excitations greater than 0.061355 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.7186 % Double Excitation Contribution : 12.2814 % ||T1||/||T2|| : 2.6725 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 | | 0.646032 | | 3 2 | 1 1 | 31 | | 0.646032 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.077353 | | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.123610 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.123610 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.136836 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.136836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9533 Printed all single excitations greater than 0.187316 Printed all double excitations greater than 0.070090 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8997 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7358 % Double Excitation Contribution : 98.2642 % ||T1||/||T2|| : 0.1329 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 | | 0.049345 | | 3 2 | 1 1 | 31 | | 0.049345 | | 4 1 | 1 4 | 19 | | -0.029578 | | 4 1 | 1 5 | 25 | | 0.103316 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.896418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9055 Printed all single excitations greater than 0.026350 Printed all double excitations greater than 0.198257 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= 0.547555 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280423 7.630693 2 0.284732 7.747957 3 0.551256 15.000446 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= 0.551256 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280408 7.630290 2 0.284714 7.747464 3 0.551123 14.996810 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= 0.551123 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280408 7.630302 2 0.284715 7.747480 3 0.551127 14.996941 Converged root to diff. -0.000005 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.609878764480641 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8109 % Double Excitation Contribution : 9.1891 % ||T1||/||T2|| : 3.1436 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 | | -0.656641 | | 3 2 | 1 1 | 31 | | 0.656641 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.114763 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.114763 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.114763 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.114763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.190590 Printed all double excitations greater than 0.060627 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.9596 % Double Excitation Contribution : 12.0404 % ||T1||/||T2|| : 2.7028 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 | | 0.646925 | | 3 2 | 1 1 | 31 | | 0.646925 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.076343 | | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.121968 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.121968 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.135052 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.135052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.187574 Printed all double excitations greater than 0.069399 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7522 % Double Excitation Contribution : 98.2478 % ||T1||/||T2|| : 0.1335 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 | | 0.048639 | | 3 2 | 1 1 | 31 | | 0.048639 | | 4 1 | 1 4 | 19 | | -0.029710 | | 4 1 | 1 5 | 25 | | 0.104747 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.896590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9058 Printed all single excitations greater than 0.026474 Printed all double excitations greater than 0.198240 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= 0.284715 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.281088 7.648802 2 0.285643 7.772736 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= 0.285643 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.281086 7.648733 2 0.285640 7.772650 Converged root to diff. 0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -112.875366566263423 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2899 % Double Excitation Contribution : 8.7101 % ||T1||/||T2|| : 3.2374 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 | | -0.658399 | | 3 2 | 1 1 | 31 | | 0.658399 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.110514 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.110514 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.110514 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.110514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.191092 Printed all double excitations greater than 0.059026 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.4879 % Double Excitation Contribution : 11.5121 % ||T1||/||T2|| : 2.7725 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 | | 0.648886 | | 3 2 | 1 1 | 31 | | 0.648886 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.074078 | | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.118349 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.118349 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.131120 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.131120 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.188136 Printed all double excitations greater than 0.067859 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.281086 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.281098 7.649074 Converged root to diff. -0.000013 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.879907918786145 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2899 % Double Excitation Contribution : 8.7101 % ||T1||/||T2|| : 3.2374 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 | | -0.658399 | | 3 2 | 1 1 | 31 | | 0.658399 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.110514 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.110514 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.110514 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.110514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.191092 Printed all double excitations greater than 0.059026 ******************************************************************************* -------------------------- 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= 0.604659 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2576999067 7.0123711709 2 0.2739077872 7.4534100343 3 0.5025076663 13.6739291765 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.903306317542985 @@ 4 2 -112.887098437047683 @@ 4 3 -112.658498557886134 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8363 % Double Excitation Contribution (+/-): 0.2186 % / 1.9451 % ||T1||/||T2|| : 6.7244 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 | | 0.679735 | | 3 2 | 1 1 | 31 | | 0.679735 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.042918 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.042918 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.055360 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.055360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.197824 Printed all double excitations greater than 0.029419 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9137 % Double Excitation Contribution (+/-): 0.2414 % / 2.8449 % ||T1||/||T2|| : 5.6037 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 | | -0.678585 | | 3 2 | 1 1 | 31 | | 0.678585 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.041609 | | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.047278 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.047278 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.066811 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.066811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.196890 Printed all double excitations greater than 0.035135 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.1316 % Double Excitation Contribution (+/-): 8.0076 % / 89.8609 % ||T1||/||T2|| : 0.1476 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 | | -0.099672 | | 3 2 | 1 1 | 31 | | 0.099672 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 5 | 46 61 | (+) 6526 | 0.255435 | | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.841669 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.200626 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.200626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9349 Printed all single excitations greater than 0.029200 Printed all double excitations greater than 0.197857 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= 0.502508 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.257753 7.013808 2 0.274201 7.461393 3 0.506496 13.782448 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= 0.506496 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.257766 7.014177 2 0.274211 7.461670 3 0.506346 13.778389 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= 0.506346 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.257766 7.014163 2 0.274211 7.461659 3 0.506352 13.778541 Converged root to diff. -0.000006 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.654654140053481 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8913 % Double Excitation Contribution (+/-): 0.2176 % / 1.8911 % ||T1||/||T2|| : 6.8134 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 | | 0.679932 | | 3 2 | 1 1 | 31 | | 0.679932 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.041893 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.041893 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.054245 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.054245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.197880 Printed all double excitations greater than 0.029043 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9852 % Double Excitation Contribution (+/-): 0.2397 % / 2.7752 % ||T1||/||T2|| : 5.6718 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 | | -0.678840 | | 3 2 | 1 1 | 31 | | 0.678840 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.040950 | | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.046320 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.046320 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.065704 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.065704 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.196962 Printed all double excitations greater than 0.034727 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0719 % Double Excitation Contribution (+/-): 7.9782 % / 89.9499 % ||T1||/||T2|| : 0.1455 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 | | -0.098317 | | 3 2 | 1 1 | 31 | | 0.098317 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 5 | 46 61 | (+) 6526 | 0.254918 | | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.842554 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.201198 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.201198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9355 Printed all single excitations greater than 0.028788 Printed all double excitations greater than 0.197917 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= 0.274211 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.257928 7.018586 2 0.274812 7.478017 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= 0.274812 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.257930 7.018627 2 0.274813 7.478050 Converged root to diff. -0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -112.886192941963429 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9876 % Double Excitation Contribution (+/-): 0.2157 % / 1.7966 % ||T1||/||T2|| : 6.9780 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 | | 0.680275 | | 3 2 | 1 1 | 31 | | 0.680275 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.040091 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.040091 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.052252 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.052252 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.197977 Printed all double excitations greater than 0.028372 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1125 % Double Excitation Contribution (+/-): 0.2365 % / 2.6510 % ||T1||/||T2|| : 5.7993 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 | | -0.679300 | | 3 2 | 1 1 | 31 | | 0.679300 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.039744 | | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.044625 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.044625 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.063694 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.063694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.197091 Printed all double excitations greater than 0.033985 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.257930 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.257940 7.018894 Converged root to diff. -0.000010 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.903066604894889 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9932 % Double Excitation Contribution (+/-): 0.2156 % / 1.7912 % ||T1||/||T2|| : 6.9878 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 | | 0.680295 | | 3 2 | 1 1 | 31 | | 0.680295 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.039986 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.039986 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.052141 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.052141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.197983 Printed all double excitations greater than 0.028333 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -112.7296828864 Total MP2 energy: -113.1384421223 Total CC2 energy: -113.1546604320 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3075596 | 8.36912 | 67501.522 | 95.51 | | ^1A1 | 2 | 0.4067500 | 11.06823 | 89271.308 | 92.44 | | ^1A1 | 3 | 0.5265178 | 14.32728 | 115557.304 | 94.98 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2409734 | 6.55722 | 52887.545 | 98.81 | | ^3A1 | 2 | 0.2704122 | 7.35829 | 59348.619 | 98.62 | | ^3A1 | 3 | 0.4770704 | 12.98175 | 104704.844 | 98.54 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2744331 | 7.46770 | 60231.105 | 95.32 | | ^1B1 | 2 | 0.4740108 | 12.89849 | 104033.341 | 91.05 | | ^1B1 | 3 | 0.5528770 | 15.04455 | 121342.472 | 94.56 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2048227 | 5.57351 | 44953.376 | 99.09 | | ^3B1 | 2 | 0.4015106 | 10.92566 | 88121.387 | 97.69 | | ^3B1 | 3 | 0.5314671 | 14.46196 | 116643.549 | 98.39 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2744331 | 7.46770 | 60231.105 | 95.32 | | ^1B2 | 2 | 0.4740108 | 12.89849 | 104033.341 | 91.05 | | ^1B2 | 3 | 0.5528770 | 15.04455 | 121342.472 | 94.56 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2048227 | 5.57351 | 44953.376 | 99.09 | | ^3B2 | 2 | 0.4015106 | 10.92566 | 88121.387 | 97.69 | | ^3B2 | 3 | 0.5314671 | 14.46196 | 116643.549 | 98.39 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2959090 | 8.05209 | 64944.529 | 94.86 | | ^1A2 | 2 | 0.3075593 | 8.36911 | 67501.458 | 93.95 | | ^1A2 | 3 | 0.6716025 | 18.27523 | 147399.706 | 92.30 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2704110 | 7.35826 | 59348.357 | 98.62 | | ^3A2 | 2 | 0.2943265 | 8.00903 | 64597.193 | 98.30 | | ^3A2 | 3 | 0.6705397 | 18.24631 | 147166.461 | 97.59 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.8471008648 2 ^1A1 -112.7479104192 3 ^1A1 -112.6281426088 1 ^3A1 -112.9136870463 2 ^3A1 -112.8842482253 3 ^3A1 -112.6775900576 1 ^1B1 -112.8802273215 2 ^1B1 -112.6806496472 3 ^1B1 -112.6017834426 1 ^3B1 -112.9498377796 2 ^3B1 -112.7531498456 3 ^3B1 -112.6231933107 1 ^1B2 -112.8802273215 2 ^1B2 -112.6806496472 3 ^1B2 -112.6017834426 1 ^3B2 -112.9498377796 2 ^3B2 -112.7531498456 3 ^3B2 -112.6231933107 1 ^1A2 -112.8587513826 2 ^1A2 -112.8471011558 3 ^1A2 -112.4830579476 1 ^3A2 -112.8842494194 2 ^3A2 -112.8603339597 3 ^3A2 -112.4841206900 Total SCF energy: -112.7296828864 Total RSTAR energy: -113.1546604320 Total CCSD energy: -113.1344745926 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2827331 | 7.69356 | 62052.740 | 93.47 | | ^1A1 | 2 | 0.4274963 | 11.63277 | 93824.597 | 92.63 | | ^1A1 | 3 | 0.5343798 | 14.54121 | 117282.803 | 93.01 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2207976 | 6.00821 | 48459.469 | 98.80 | | ^3A1 | 2 | 0.2519483 | 6.85586 | 55296.251 | 98.51 | | ^3A1 | 3 | 0.4800369 | 13.06247 | 105355.920 | 98.20 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2714512 | 7.38656 | 59576.653 | 94.68 | | ^1B1 | 2 | 0.4630886 | 12.60128 | 101636.209 | 79.96 | | ^1B1 | 3 | 0.5452586 | 14.83724 | 119670.437 | 93.29 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1991824 | 5.42003 | 43715.479 | 98.90 | | ^3B1 | 2 | 0.4002381 | 10.89103 | 87842.099 | 97.38 | | ^3B1 | 3 | 0.5204015 | 14.16084 | 114214.923 | 97.88 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2714512 | 7.38656 | 59576.653 | 94.68 | | ^1B2 | 2 | 0.4630886 | 12.60128 | 101636.209 | 79.96 | | ^1B2 | 3 | 0.5452586 | 14.83724 | 119670.437 | 93.29 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1991824 | 5.42003 | 43715.479 | 98.90 | | ^3B2 | 2 | 0.4002381 | 10.89103 | 87842.099 | 97.38 | | ^3B2 | 3 | 0.5204015 | 14.16084 | 114214.923 | 97.88 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2779994 | 7.56475 | 61013.826 | 93.60 | | ^1A2 | 2 | 0.2827325 | 7.69354 | 62052.612 | 91.03 | | ^1A2 | 3 | 0.6461673 | 17.58311 | 141817.330 | 2.86 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2519493 | 6.85589 | 55296.486 | 98.51 | | ^3A2 | 2 | 0.2713641 | 7.38419 | 59557.534 | 97.81 | | ^3A2 | 3 | 0.6046593 | 16.45362 | 132707.365 | 1.29 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.8517415021 2 ^1A1 -112.7069782700 3 ^1A1 -112.6000948159 1 ^3A1 -112.9136770025 2 ^3A1 -112.8825263330 3 ^3A1 -112.6544376939 1 ^1B1 -112.8630233851 2 ^1B1 -112.6713859461 3 ^1B1 -112.5892159579 1 ^3B1 -112.9352922146 2 ^3B1 -112.7342365384 3 ^3B1 -112.6140731085 1 ^1B2 -112.8630233851 2 ^1B2 -112.6713859461 3 ^1B2 -112.5892159579 1 ^3B2 -112.9352922146 2 ^3B2 -112.7342365384 3 ^3B2 -112.6140731085 1 ^1A2 -112.8564751435 2 ^1A2 -112.8517420867 3 ^1A2 -112.4883072870 1 ^3A2 -112.8825252624 2 ^3A2 -112.8631105001 3 ^3A2 -112.5298153411 Total SCF energy: -112.7296828864 Total RSTAR energy: -113.1344745926 Total CC3 energy: -113.1610062242 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2856429 | 7.77274 | 62691.371 | 91.73 | | ^1A1 | 2 | 0.4211849 | 11.46102 | 92439.392 | 88.32 | | ^1A1 | 3 | 0.5211410 | 14.18097 | 114377.226 | 90.15 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2287334 | 6.22415 | 50201.177 | 98.43 | | ^3A1 | 2 | 0.2579431 | 7.01899 | 56611.961 | 97.99 | | ^3A1 | 3 | 0.4680809 | 12.73713 | 102731.890 | 97.62 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2690275 | 7.32061 | 59044.706 | 93.07 | | ^1B1 | 2 | 0.4390424 | 11.94695 | 96358.658 | 61.91 | | ^1B1 | 3 | 0.5447411 | 14.82316 | 119556.856 | 82.49 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1975883 | 5.37665 | 43365.629 | 98.51 | | ^3B1 | 2 | 0.3934789 | 10.70711 | 86358.643 | 93.97 | | ^3B1 | 3 | 0.4695034 | 12.77584 | 103044.085 | 18.93 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2690275 | 7.32061 | 59044.706 | 93.07 | | ^1B2 | 2 | 0.4390424 | 11.94695 | 96358.658 | 61.91 | | ^1B2 | 3 | 0.5447411 | 14.82316 | 119556.856 | 82.49 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1975883 | 5.37665 | 43365.629 | 98.51 | | ^3B2 | 2 | 0.3934789 | 10.70711 | 86358.643 | 93.97 | | ^3B2 | 3 | 0.4695034 | 12.77584 | 103044.085 | 18.93 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2810983 | 7.64907 | 61693.946 | 91.29 | | ^1A2 | 2 | 0.2856397 | 7.77265 | 62690.658 | 88.49 | | ^1A2 | 3 | 0.5511275 | 14.99694 | 120958.495 | 1.75 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2579396 | 7.01889 | 56611.202 | 97.99 | | ^3A2 | 2 | 0.2748133 | 7.47805 | 60314.543 | 97.11 | | ^3A2 | 3 | 0.5063521 | 13.77854 | 111131.436 | 2.07 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.8753633186 2 ^1A1 -112.7398213619 3 ^1A1 -112.6398652316 1 ^3A1 -112.9322728274 2 ^3A1 -112.9030631477 3 ^3A1 -112.6929252882 1 ^1B1 -112.8919787463 2 ^1B1 -112.7219638681 3 ^1B1 -112.6162651001 1 ^3B1 -112.9634178765 2 ^3B1 -112.7675272929 3 ^3B1 -112.6915028231 1 ^1B2 -112.8919787463 2 ^1B2 -112.7219638681 3 ^1B2 -112.6162651001 1 ^3B2 -112.9634178765 2 ^3B2 -112.7675272929 3 ^3B2 -112.6915028231 1 ^1A2 -112.8799079188 2 ^1A2 -112.8753665663 3 ^1A2 -112.6098787645 1 ^3A2 -112.9030666049 2 ^3A2 -112.8861929420 3 ^3A2 -112.6546541401 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 30888.997 3104.516 Date and time (Linux) : Wed Oct 9 15:34:02 2019 Host name : nazare066.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 8 hours 34 minutes 50 seconds Total wall time used in DALTON: 51 minutes 45 seconds Date and time (Linux) : Wed Oct 9 15:34:02 2019 Host name : nazare066.cluster