************************************************************************ *************** 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 15:17:18 2019 Host name : nazare065.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/CO/TZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=6.0 Atoms=1 C 0.0000000 0.0000000000 0.000 Charge=8.0 Atoms=1 O 0.00000000 0.0000000000 2.100 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 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 0.90016348 Isotope 1 6 : 0.00000000 0.00000000 -1.19983652 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 -1.1998365239 O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.9001634761 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 : 1.111272 0.000000 Max interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr) between atoms 2 and 1, "O " and "C ". Min YX interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: O C 1.111272 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 8.466909 0.000000 1.000000 0.000000 IC 8.466909 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 59688.73 MHz ( 1.991002 cm-1) @ Nuclear repulsion energy : 22.857142857143 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 0.00228867 0.00581721 0.01940412 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 757487 ( 24.5% ) HERMIT - Megabytes written: 8.677 Time used in TWOINT is 0.63 seconds Total CPU time used in HERMIT: 0.67 seconds Total wall time used in HERMIT: 0.19 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 -20.686325 -11.350468 -1.586215 -0.796010 -0.452965 -0.132918 Huckel EWMO eigenvalues for symmetry : 2 -0.720581 -0.302519 Huckel EWMO eigenvalues for symmetry : 3 -0.720581 -0.302519 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 15:17:18 2019 Host name : nazare065.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 -Implicit frozen core calculation -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 -112.481962051 2.42D+00 -1.12D+02 5 1 1 0 Virial theorem: -V/T = 2.005231 @ MULPOP C 0.38; O -0.38; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -112.768245399 5.15D-01 -2.86D-01 5 1 1 0 Virial theorem: -V/T = 1.997171 @ MULPOP C 0.05; O -0.05; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -112.780974667 1.17D-01 -1.27D-02 5 1 1 0 Virial theorem: -V/T = 2.000459 @ MULPOP C 0.06; O -0.06; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -112.782145478 3.66D-02 -1.17D-03 5 1 1 0 Virial theorem: -V/T = 2.000908 @ MULPOP C 0.03; O -0.03; ----------------------------------------------------------------------------- @ 5 -112.782216382 2.23D-02 -7.09D-05 5 1 1 0 Virial theorem: -V/T = 2.000476 @ MULPOP C 0.04; O -0.04; ----------------------------------------------------------------------------- @ 6 -112.782238592 2.60D-03 -2.22D-05 5 1 1 0 Virial theorem: -V/T = 2.000665 @ MULPOP C 0.04; O -0.04; ----------------------------------------------------------------------------- @ 7 -112.782239167 4.51D-04 -5.76D-07 5 1 1 0 Virial theorem: -V/T = 2.000671 @ MULPOP C 0.04; O -0.04; ----------------------------------------------------------------------------- @ 8 -112.782239187 9.24D-05 -1.97D-08 5 1 1 0 Virial theorem: -V/T = 2.000673 @ MULPOP C 0.04; O -0.04; ----------------------------------------------------------------------------- @ 9 -112.782239188 9.25D-06 -8.48D-10 5 1 1 0 Virial theorem: -V/T = 2.000673 @ MULPOP C 0.04; O -0.04; ----------------------------------------------------------------------------- @ 10 -112.782239188 1.17D-06 -1.17D-11 5 1 1 0 Virial theorem: -V/T = 2.000673 @ MULPOP C 0.04; O -0.04; ----------------------------------------------------------------------------- @ 11 -112.782239188 3.14D-07 -1.71D-13 5 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -112.782239187900 3.14D-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 -20.66489011 -11.35222286 -1.53348995 -0.80542409 -0.55183404 0.26214031 0.32366919 0.64722641 0.81813724 0.83831231 1.04716152 1.23644013 1.51300322 1.77745323 2.31184381 2.70615889 2.82951825 3.13830673 3.25438301 3.41320874 4.10949761 4.83209076 5.41694595 5.95285782 6.74702671 2 B1 -0.64680259 0.14347514 0.42603755 0.78538002 1.06391748 1.86994737 2.21528331 2.91583669 3.26059737 3.34668114 3.83748043 4.24193757 5.51888831 6.84958056 6.99478277 7.62243515 3 B2 -0.64680259 0.14347514 0.42603755 0.78538002 1.06391748 1.86994737 2.21528331 2.91583669 3.26059737 3.34668114 3.83748043 4.24193757 5.51888831 6.84958056 6.99478277 7.62243515 4 A2 0.81813724 1.77745323 3.13830673 3.25438301 5.95285782 6.74702671 E(LUMO) : 0.14347514 au (symmetry 3) - E(HOMO) : -0.55183404 au (symmetry 1) ------------------------------------------ gap : 0.69530918 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.386 0.078 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -112.782239187900 @ Nuclear repulsion: 22.857142857143 @ Electronic energy: -135.639382045042 @ Final gradient norm: 0.000000314147 Date and time (Linux) : Wed Oct 9 15:17:18 2019 Host name : nazare065.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 0.0010 0.9979 -0.0316 -0.0117 0.0121 0.1008 -0.0030 2 C :s 0.0036 -0.0051 0.3857 0.5225 0.6504 0.2232 0.3566 3 C :s -0.0001 0.0049 -0.0018 0.0131 -0.0090 -0.3837 0.8057 4 C :s 0.0004 -0.0028 -0.1083 -0.1575 0.2190 3.6253 -2.5480 5 C :pz 0.0010 0.0095 0.3579 0.2118 -0.7166 0.1037 -0.1949 6 C :pz 0.0020 -0.0049 -0.0684 -0.0262 0.0792 0.4120 -0.3079 7 C :pz 0.0007 -0.0028 -0.1104 -0.0983 0.1378 1.7301 1.4077 8 C :dxx -0.0001 0.0002 -0.0069 -0.0023 0.0057 -0.0428 0.1074 9 C :dyy -0.0001 0.0002 -0.0069 -0.0023 0.0057 -0.0428 0.1074 10 C :dzz 0.0002 0.0017 0.0181 0.0117 -0.0128 -0.0420 0.0678 11 C :dxx -0.0000 0.0016 -0.0102 0.0028 0.0029 -0.3409 0.6003 12 C :dyy -0.0000 0.0016 -0.0102 0.0028 0.0029 -0.3409 0.6003 13 C :dzz 0.0005 0.0021 0.0139 0.0143 -0.0124 -0.1199 0.6975 14 C :fxxz -0.0001 0.0001 -0.0014 -0.0021 -0.0005 -0.0098 0.0237 15 C :fyyz -0.0001 0.0001 -0.0014 -0.0021 -0.0005 -0.0098 0.0237 16 C :fzzz -0.0001 0.0004 0.0047 0.0016 -0.0028 0.0137 0.0244 17 O :s 0.9950 -0.0011 -0.0182 -0.0080 0.0029 -0.0085 0.0120 18 O :s -0.0166 -0.0010 0.7880 -0.4860 -0.0614 -0.3046 -0.0549 19 O :s 0.0065 0.0001 -0.0051 -0.0085 0.0025 0.1943 0.0703 20 O :s -0.0039 -0.0004 -0.1159 -0.1195 -0.0093 -3.2871 -1.3892 21 O :pz -0.0048 -0.0030 -0.2632 -0.7639 0.3772 -0.0490 0.1172 22 O :pz 0.0050 0.0051 0.0596 0.0693 -0.0424 0.1456 -0.0914 23 O :pz 0.0029 0.0014 0.0772 0.0809 -0.0114 0.7024 0.3916 24 O :dxx 0.0012 0.0001 -0.0015 -0.0036 0.0017 0.0194 0.0062 25 O :dyy 0.0012 0.0001 -0.0015 -0.0036 0.0017 0.0194 0.0062 26 O :dzz 0.0015 0.0002 0.0073 0.0061 -0.0038 0.0181 0.0039 27 O :dxx 0.0026 -0.0000 -0.0052 -0.0106 0.0067 0.1775 0.0496 28 O :dyy 0.0026 -0.0000 -0.0052 -0.0106 0.0067 0.1775 0.0496 29 O :dzz 0.0021 -0.0012 0.0052 0.0040 -0.0025 0.0882 0.0918 Orbital 8 9 10 11 12 13 14 1 C :s -0.2497 0.0000 -0.0762 -0.2014 0.4743 -0.0632 0.0000 2 C :s -1.0044 0.0000 -0.0382 -0.7647 2.7547 -0.5581 0.0000 3 C :s -0.5544 -0.0000 0.2881 -0.4613 -1.7332 -0.0548 -0.0000 4 C :s 1.1422 -0.0000 -1.5699 -2.6003 2.2718 -0.0519 -0.0000 5 C :pz 0.0269 0.0000 0.4144 -0.0456 -0.1655 -1.6643 0.0000 6 C :pz -1.3044 0.0000 0.4672 -0.9716 -0.8999 0.6740 -0.0000 7 C :pz 0.2209 -0.0000 -1.2969 -2.0282 -0.3491 -0.2212 -0.0000 8 C :dxx -0.0456 0.0151 0.0470 -0.0397 -0.2153 -0.0406 0.0142 9 C :dyy -0.0456 -0.0151 0.0470 -0.0397 -0.2153 -0.0406 -0.0142 10 C :dzz -0.0772 -0.0000 0.0030 -0.0885 -0.2590 0.0886 -0.0000 11 C :dxx -0.3334 -0.4927 0.4876 -0.2697 -1.3795 0.2993 -0.2115 12 C :dyy -0.3334 0.4927 0.4876 -0.2697 -1.3795 0.2993 0.2115 13 C :dzz -0.5716 0.0000 -0.4665 -0.4789 -1.7268 -1.0619 -0.0000 14 C :fxxz 0.0540 -0.0103 -0.0291 0.0491 0.0186 -0.0936 0.0570 15 C :fyyz 0.0540 0.0103 -0.0291 0.0491 0.0186 -0.0936 -0.0570 16 C :fzzz 0.0584 -0.0000 -0.0933 -0.0031 -0.0131 -0.1075 -0.0000 17 O :s -0.0277 -0.0000 0.0524 -0.1751 0.0527 0.1884 0.0000 18 O :s 0.1154 -0.0000 -0.1133 -0.9570 0.1415 0.9060 0.0000 19 O :s 0.2933 0.0000 0.0097 -1.2051 0.0395 0.4289 -0.0000 20 O :s 0.2998 0.0000 1.4496 10.4643 1.9172 -0.1579 0.0000 21 O :pz 0.2015 -0.0000 0.5646 -0.1129 0.2302 -0.4674 0.0000 22 O :pz 0.5991 0.0000 -0.3943 0.0882 -0.3674 -1.1392 -0.0000 23 O :pz -2.2402 0.0000 0.0160 -2.2985 -1.1806 0.7291 -0.0000 24 O :dxx 0.0399 -0.0050 -0.0077 -0.0989 -0.0037 0.0323 -0.0054 25 O :dyy 0.0399 0.0050 -0.0077 -0.0989 -0.0037 0.0323 0.0054 26 O :dzz 0.0113 0.0000 0.0102 -0.1115 0.0070 0.0258 0.0000 27 O :dxx 0.2041 -0.0406 -0.0170 -0.9314 0.0027 0.4078 0.5022 28 O :dyy 0.2041 0.0406 -0.0170 -0.9314 0.0027 0.4078 -0.5022 29 O :dzz 0.2815 -0.0000 0.0976 -0.9603 0.1655 0.1730 -0.0000 30 O :fxxz -0.0392 -0.0011 0.0076 -0.0094 0.0239 0.0365 -0.0014 31 O :fyyz -0.0392 0.0011 0.0076 -0.0094 0.0239 0.0365 0.0014 32 O :fzzz -0.0539 0.0000 0.0135 -0.0199 0.0057 0.0656 0.0000 Orbital 15 1 C :s -0.4418 2 C :s -1.8772 3 C :s -1.3871 4 C :s 0.2928 5 C :pz 1.7320 6 C :pz -5.9282 7 C :pz -1.1870 8 C :dxx -0.1765 9 C :dyy -0.1765 10 C :dzz -0.2452 11 C :dxx -0.4589 12 C :dyy -0.4589 13 C :dzz -1.5333 14 C :fxxz 0.1880 15 C :fyyz 0.1880 16 C :fzzz 0.1556 17 O :s -0.0813 18 O :s -0.5118 19 O :s 0.2461 20 O :s 5.6917 21 O :pz -0.9671 22 O :pz 0.2663 23 O :pz -2.6045 24 O :dxx 0.0263 25 O :dyy 0.0263 26 O :dzz 0.0210 27 O :dxx -0.0512 28 O :dyy -0.0512 29 O :dzz 0.9666 30 O :fxxz -0.0485 31 O :fyyz -0.0485 32 O :fzzz -0.1287 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :px -0.4559 -0.6819 0.2575 0.3110 0.1699 4.6033 -0.2494 2 C :px 0.0391 0.2018 1.6494 -0.2306 -0.0493 -7.0610 1.4736 3 C :px 0.0752 -0.6494 -1.3306 -1.0229 0.4164 -0.5808 0.3734 4 C :dxz -0.0294 0.0165 0.0136 -0.0073 -0.0094 0.0242 -0.1485 5 C :dxz -0.0418 -0.0076 -0.0172 -0.4367 1.4335 -0.0929 1.1846 6 C :fxxx -0.0001 -0.0180 -0.1101 0.0180 0.0087 0.4861 -0.0568 7 C :fxyy -0.0001 -0.0180 -0.1101 0.0180 0.0087 0.4861 -0.0568 8 C :fxzz -0.0084 -0.0164 -0.1139 -0.0351 0.0730 0.5223 0.0091 9 O :px -0.7974 0.5320 -0.0817 -0.2839 -0.1104 0.0833 -0.1617 10 O :px 0.0065 -0.1090 0.0701 -1.2177 -0.7516 0.0778 0.0761 11 O :px 0.0181 0.3639 -0.0905 2.0618 -0.6105 -0.0031 -1.1376 12 O :dxz 0.0118 0.0070 -0.0140 0.0225 -0.0308 0.0039 -0.0032 13 O :dxz 0.0305 0.0006 -0.0390 -0.1079 0.1051 0.0630 1.4357 14 O :fxxx -0.0002 0.0090 -0.0067 0.0834 0.0474 -0.0038 -0.0143 15 O :fxyy -0.0002 0.0090 -0.0067 0.0834 0.0474 -0.0038 -0.0143 16 O :fxzz -0.0052 0.0092 -0.0015 0.0963 0.0284 0.0107 -0.0449 Orbital 8 9 10 11 1 C :px -0.0000 -0.0758 -0.1272 -0.9583 2 C :px -0.0000 0.6098 0.5594 6.3451 3 C :px -0.0000 -0.0146 0.4055 -0.4886 4 C :dxz 0.0000 0.8738 -0.3872 -0.1650 5 C :dxz -0.0000 -0.6376 0.7532 -0.0541 6 C :fxxx -0.2031 -0.0849 -0.1736 -0.9187 7 C :fxyy 0.6092 -0.0849 -0.1736 -0.9187 8 C :fxzz 0.0000 -0.2098 0.5822 -1.0196 9 O :px 0.0000 -2.4787 -2.3053 0.3039 10 O :px -0.0000 3.9242 3.1309 -0.2514 11 O :px 0.0000 0.4306 -0.2958 0.0038 12 O :dxz -0.0000 -0.0382 -0.0121 0.0421 13 O :dxz 0.0000 0.1517 0.4371 -0.2862 14 O :fxxx -0.0095 -0.2784 -0.2261 0.0198 15 O :fxyy 0.0284 -0.2784 -0.2261 0.0198 16 O :fxzz 0.0000 -0.2088 -0.3655 0.0108 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :py -0.4559 -0.6819 0.2575 0.3110 0.1699 4.6033 -0.2494 2 C :py 0.0391 0.2018 1.6494 -0.2306 -0.0493 -7.0610 1.4736 3 C :py 0.0752 -0.6494 -1.3306 -1.0229 0.4164 -0.5808 0.3734 4 C :dyz -0.0294 0.0165 0.0136 -0.0073 -0.0094 0.0242 -0.1485 5 C :dyz -0.0418 -0.0076 -0.0172 -0.4367 1.4335 -0.0929 1.1846 6 C :fxxy -0.0001 -0.0180 -0.1101 0.0180 0.0087 0.4861 -0.0568 7 C :fyyy -0.0001 -0.0180 -0.1101 0.0180 0.0087 0.4861 -0.0568 8 C :fyzz -0.0084 -0.0164 -0.1139 -0.0351 0.0730 0.5223 0.0091 9 O :py -0.7974 0.5320 -0.0817 -0.2839 -0.1104 0.0833 -0.1617 10 O :py 0.0065 -0.1090 0.0701 -1.2177 -0.7516 0.0778 0.0761 11 O :py 0.0181 0.3639 -0.0905 2.0618 -0.6105 -0.0031 -1.1376 12 O :dyz 0.0118 0.0070 -0.0140 0.0225 -0.0308 0.0039 -0.0032 13 O :dyz 0.0305 0.0006 -0.0390 -0.1079 0.1051 0.0630 1.4357 14 O :fxxy -0.0002 0.0090 -0.0067 0.0834 0.0474 -0.0038 -0.0143 15 O :fyyy -0.0002 0.0090 -0.0067 0.0834 0.0474 -0.0038 -0.0143 16 O :fyzz -0.0052 0.0092 -0.0015 0.0963 0.0284 0.0107 -0.0449 Orbital 8 9 10 11 1 C :py -0.0000 -0.0758 -0.1272 -0.9583 2 C :py -0.0000 0.6098 0.5594 6.3451 3 C :py -0.0000 -0.0146 0.4055 -0.4886 4 C :dyz 0.0000 0.8738 -0.3872 -0.1650 5 C :dyz -0.0000 -0.6376 0.7532 -0.0541 6 C :fxxy 0.6092 -0.0849 -0.1736 -0.9187 7 C :fyyy -0.2031 -0.0849 -0.1736 -0.9187 8 C :fyzz 0.0000 -0.2098 0.5822 -1.0196 9 O :py 0.0000 -2.4787 -2.3053 0.3039 10 O :py -0.0000 3.9242 3.1309 -0.2514 11 O :py 0.0000 0.4306 -0.2958 0.0038 12 O :dyz -0.0000 -0.0382 -0.0121 0.0421 13 O :dyz 0.0000 0.1517 0.4371 -0.2862 14 O :fxxy 0.0284 -0.2784 -0.2261 0.0198 15 O :fyyy -0.0095 -0.2784 -0.2261 0.0198 16 O :fyzz 0.0000 -0.2088 -0.3655 0.0108 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 C :dxy -0.0301 0.0285 0.5789 1.0175 0.1840 -0.0202 2 C :dxy 0.9854 -0.4230 -0.1688 -0.6053 0.0678 -0.1591 3 C :fxyz 0.0205 0.1140 0.8866 -0.5601 0.4308 -0.1879 4 O :dxy 0.0099 -0.0108 0.0182 0.0053 -0.2473 -1.1504 5 O :dxy 0.0812 1.0044 -0.4543 0.2803 -0.0824 0.7038 6 O :fxyz 0.0022 -0.0029 -0.0905 -0.0289 1.0399 -0.2742 Total CPU time used in SIRIUS : 0.43 seconds Total wall time used in SIRIUS : 0.09 seconds Date and time (Linux) : Wed Oct 9 15:17:18 2019 Host name : nazare065.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 * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -20.6649 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.3522 In total frozen-core per symmetry-class: 2 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 111 Number of t2 amplitudes : 13554 Total number of amplitudes in ccsd : 13665 Iter. 1: Coupled cluster MP2 energy : -113.1362059156742959 Iter. 1: Coupled cluster CC2 energy : -113.1357315545248241 Iter. 2: Coupled cluster CC2 energy : -113.1418884431484173 Iter. 3: Coupled cluster CC2 energy : -113.1438320115976950 Iter. 4: Coupled cluster CC2 energy : -113.1436439837127494 Iter. 5: Coupled cluster CC2 energy : -113.1436191780014866 Iter. 6: Coupled cluster CC2 energy : -113.1436268704341188 Iter. 7: Coupled cluster CC2 energy : -113.1436268869436645 Iter. 8: Coupled cluster CC2 energy : -113.1436266433270390 Iter. 9: Coupled cluster CC2 energy : -113.1436266343560391 CC2 energy converged to within 0.10D-07 is -113.143626634356 Final 2-norm of the CC vector function: 1.20875216D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.7822391879 Total MP2 energy: -113.1362059157 Total CC2 energy: -113.1436266344 +--------------------------------------------+ ! 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: 13665 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 97 Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no. 55 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4082422986 11.1088380386 2 0.5006100224 13.6222916585 3 0.5502871177 14.9740741857 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.735384335733769 @@ 1 2 -112.643016611969912 @@ 1 3 -112.593339516651042 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1088 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6622 % Double Excitation Contribution : 3.3378 % ||T1||/||T2|| : 5.3814 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 | 82 | | 0.670676 | | 3 3 | 1 1 | 97 | | -0.670676 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.063541 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.063541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9527 Printed all single excitations greater than 0.196634 Printed all double excitations greater than 0.036539 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3726 % Double Excitation Contribution : 4.6274 % ||T1||/||T2|| : 4.5399 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.799004 | | 2 2 | 1 1 | 82 | | 0.377838 | | 3 3 | 1 1 | 97 | | 0.377838 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.045264 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.048868 | | 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.053198 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.049466 | | 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | 0.053198 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.049466 | | 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.069371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.195318 Printed all double excitations greater than 0.043023 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4857 % Double Excitation Contribution : 4.5143 % ||T1||/||T2|| : 4.5991 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.481248 | | 1 1 | 2 3 | 56 | | 0.462202 | | 2 2 | 1 1 | 82 | | -0.471242 | | 3 3 | 1 1 | 97 | | -0.471242 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.054674 | | 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | 0.089844 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.054674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9505 Printed all single excitations greater than 0.195434 Printed all double excitations greater than 0.042494 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27219 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 97 Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no. 55 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3363896284 9.1536274219 2 0.3683434214 10.0231343607 3 0.4826988249 13.1349031814 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.807237005985016 @@ 1 2 -112.775283212965647 @@ 1 3 -112.660927809481265 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1249 % Double Excitation Contribution (+/-): 0.4213 % / 0.4537 % ||T1||/||T2|| : 10.6431 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 | 82 | | 0.667432 | | 3 3 | 1 1 | 97 | | 0.667432 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.041845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9448 Printed all single excitations greater than 0.199123 Printed all double excitations greater than 0.018709 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0065 % Double Excitation Contribution (+/-): 0.2176 % / 0.7759 % ||T1||/||T2|| : 9.9827 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 | 82 | | -0.672432 | | 3 3 | 1 1 | 97 | | 0.672432 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | 0.049410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.199004 Printed all double excitations greater than 0.019935 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.1349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8301 % Double Excitation Contribution (+/-): 0.3513 % / 0.8187 % ||T1||/||T2|| : 9.1911 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.958250 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.024162 | | 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | -0.024259 | | 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.023411 | | 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.024577 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.025579 | | 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.023411 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.024577 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.025579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.198827 Printed all double excitations greater than 0.021633 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3295912396 8.9686338532 2 0.5246914484 14.2775805929 3 0.6092551918 16.5786771055 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.814035394749055 @@ 2 2 -112.618935186000400 @@ 2 3 -112.534371442574667 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1551 % Double Excitation Contribution : 3.8449 % ||T1||/||T2|| : 5.0009 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.934663 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.068602 | | 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.049757 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.055918 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.051671 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.039233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9424 Printed all single excitations greater than 0.196117 Printed all double excitations greater than 0.039217 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0575 % Double Excitation Contribution : 6.9425 % ||T1||/||T2|| : 3.6611 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.914224 | | 2 1 | 1 3 | 31 | | 0.202744 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.099045 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.085326 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.094948 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.073796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.192933 Printed all double excitations greater than 0.052697 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5787 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8062 % Double Excitation Contribution : 4.1938 % ||T1||/||T2|| : 4.7796 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 | 46 | | 0.904095 | | 2 1 | 2 3 | 32 | | 0.338760 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.089665 | | 2 1 1 1 | 9 12 1 3 | 9 66 | 5079 | 0.058502 | | 2 1 1 1 | 7 12 2 3 | 22 66 | 5092 | -0.072504 | | 2 1 1 1 | 9 12 2 3 | 24 66 | 5094 | 0.048037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.195761 Printed all double excitations greater than 0.040957 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2443926053 6.6502610822 2 0.4651150329 12.6564238633 3 0.5877213104 15.9927103866 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.899234029009151 @@ 2 2 -112.678511601411500 @@ 2 3 -112.555905323921522 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2936 % Double Excitation Contribution (+/-): 0.1894 % / 0.5170 % ||T1||/||T2|| : 11.8559 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.950600 | | 2 1 | 2 3 | 32 | | -0.274593 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.018906 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.021868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.199292 Printed all double excitations greater than 0.016810 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6564 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1317 % Double Excitation Contribution (+/-): 0.5436 % / 1.3246 % ||T1||/||T2|| : 7.2475 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.946205 | | 2 1 | 2 2 | 17 | | -0.258296 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.041858 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | -0.039273 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.046557 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.027946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.198123 Printed all double excitations greater than 0.027337 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7862 % Double Excitation Contribution (+/-): 0.3717 % / 0.8421 % ||T1||/||T2|| : 9.0214 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 | 46 | | 0.794819 | | 2 1 | 2 3 | 32 | | 0.554416 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 12 1 3 | 7 66 | (-) 5077 | 0.034696 | | 2 1 1 1 | 9 12 1 3 | 9 66 | (-) 5079 | -0.022114 | | 2 1 1 1 | 7 12 2 3 | 22 66 | (+) 5092 | -0.026293 | | 2 1 1 1 | 7 12 2 3 | 22 66 | (-) 5092 | 0.030983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.198782 Printed all double excitations greater than 0.022035 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 52 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3295912396 8.9686338532 2 0.5246914484 14.2775805929 3 0.6092551918 16.5786771055 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.814035394749055 @@ 3 2 -112.618935186000400 @@ 3 3 -112.534371442574681 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1551 % Double Excitation Contribution : 3.8449 % ||T1||/||T2|| : 5.0009 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.934663 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.055918 | | 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.049757 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.068602 | | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.039233 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.051671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9424 Printed all single excitations greater than 0.196117 Printed all double excitations greater than 0.039217 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0575 % Double Excitation Contribution : 6.9425 % ||T1||/||T2|| : 3.6611 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.914224 | | 3 1 | 1 3 | 31 | | 0.202744 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.085326 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.099045 | | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.073796 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.094948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.192933 Printed all double excitations greater than 0.052697 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5787 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8062 % Double Excitation Contribution : 4.1938 % ||T1||/||T2|| : 4.7796 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 | 52 | | 0.904095 | | 3 1 | 2 3 | 32 | | 0.338760 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 4 20 1 3 | 49 74 | 5743 | -0.072504 | | 4 1 2 1 | 6 20 1 3 | 51 74 | 5745 | 0.048037 | | 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.089665 | | 1 1 3 1 | 15 20 1 3 | 66 74 | 5760 | 0.058502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.195761 Printed all double excitations greater than 0.040957 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 52 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2443926053 6.6502610822 2 0.4651150329 12.6564238633 3 0.5877213104 15.9927103866 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.899234029009136 @@ 3 2 -112.678511601411486 @@ 3 3 -112.555905323921522 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2936 % Double Excitation Contribution (+/-): 0.1894 % / 0.5170 % ||T1||/||T2|| : 11.8559 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.950600 | | 3 1 | 2 3 | 32 | | -0.274593 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.018906 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.021868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.199292 Printed all double excitations greater than 0.016810 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6564 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1317 % Double Excitation Contribution (+/-): 0.5436 % / 1.3246 % ||T1||/||T2|| : 7.2475 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.946205 | | 3 1 | 2 2 | 17 | | -0.258296 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.046557 | | 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.041858 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.027946 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | 0.039273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.198123 Printed all double excitations greater than 0.027337 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7862 % Double Excitation Contribution (+/-): 0.3717 % / 0.8421 % ||T1||/||T2|| : 9.0214 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 | 52 | | 0.794819 | | 3 1 | 2 3 | 32 | | 0.554416 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 4 20 1 3 | 49 74 | (-) 5743 | 0.030983 | | 1 1 3 1 | 13 20 1 3 | 64 74 | (-) 5758 | 0.034696 | | 1 1 3 1 | 15 20 1 3 | 66 74 | (-) 5760 | -0.022114 | | 3 1 2 2 | 10 10 1 1 | 28 55 | (+) 11278 | 0.026293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.198782 Printed all double excitations greater than 0.022035 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11460 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 20 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3964747063 10.7886255616 2 0.4082421197 11.1088331706 3 0.7275444623 19.7974918923 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.747151928096088 @@ 4 2 -112.735384514628890 @@ 4 3 -112.416082172098214 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3415 % Double Excitation Contribution : 3.6585 % ||T1||/||T2|| : 5.1317 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 | 34 | | -0.667389 | | 3 2 | 1 1 | 19 | | 0.667399 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.056458 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.056457 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.056456 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.056458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9506 Printed all single excitations greater than 0.196307 Printed all double excitations greater than 0.038254 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1088 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7094 % Double Excitation Contribution : 4.2906 % ||T1||/||T2|| : 4.7230 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 | 34 | | 0.667364 | | 3 2 | 1 1 | 19 | | 0.667363 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.066154 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.060295 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.066154 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.060295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.195662 Printed all double excitations greater than 0.041427 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3884 % Double Excitation Contribution : 5.6116 % ||T1||/||T2|| : 4.1013 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 | 35 | | 0.664255 | | 3 2 | 2 1 | 20 | | 0.664147 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 27 3 3 | 16 81 | 9940 | -0.075008 | | 3 1 2 1 | 13 19 1 2 | 31 46 | 8275 | -0.078594 | | 3 1 2 1 | 13 27 1 3 | 31 81 | 9955 | -0.078609 | | 2 1 3 1 | 13 19 1 2 | 46 46 | 8290 | -0.074996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9518 Printed all single excitations greater than 0.194307 Printed all double excitations greater than 0.047378 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22872 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 20 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3683418289 10.0230910278 2 0.3953063359 10.7568325879 3 0.7235943510 19.6900038978 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.775284805419119 @@ 4 2 -112.748320298416189 @@ 4 3 -112.420032283336255 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0064 % Double Excitation Contribution (+/-): 0.2176 % / 0.7760 % ||T1||/||T2|| : 9.9822 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 | 34 | | 0.672448 | | 3 2 | 1 1 | 19 | | 0.672414 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.026163 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.023247 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.026168 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.023245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.199004 Printed all double excitations greater than 0.019936 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7619 % Double Excitation Contribution (+/-): 0.2492 % / 0.9889 % ||T1||/||T2|| : 8.9312 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 | 34 | | -0.675882 | | 3 2 | 1 1 | 19 | | 0.675904 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.031504 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.025593 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.031508 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.025590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.198758 Printed all double excitations greater than 0.022254 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2998 % Double Excitation Contribution (+/-): 0.4203 % / 1.2799 % ||T1||/||T2|| : 7.6038 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 | 35 | | 0.675775 | | 3 2 | 2 1 | 20 | | 0.675753 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 27 3 3 | 16 81 | (-) 9940 | 0.035879 | | 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | 0.037747 | | 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | 0.037748 | | 2 1 3 1 | 13 19 1 2 | 46 46 | (-) 8290 | 0.035879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.198293 Printed all double excitations greater than 0.026078 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 111 Number of t2 amplitudes : 13554 Total number of amplitudes in ccsd : 13665 Iter. 1: Coupled cluster RSTAR energy : -113.1436266343560391 Iter. 1: Coupled cluster CCSD energy : -113.1296729121581848 Iter. 2: Coupled cluster CCSD energy : -113.1378578251652414 Iter. 3: Coupled cluster CCSD energy : -113.1397679567968595 Iter. 4: Coupled cluster CCSD energy : -113.1398160966645037 Iter. 5: Coupled cluster CCSD energy : -113.1398507962478988 Iter. 6: Coupled cluster CCSD energy : -113.1398336335172417 Iter. 7: Coupled cluster CCSD energy : -113.1398294584724624 Iter. 8: Coupled cluster CCSD energy : -113.1398285831561310 Iter. 9: Coupled cluster CCSD energy : -113.1398281356303244 Iter. 10: Coupled cluster CCSD energy : -113.1398281077770349 Iter. 11: Coupled cluster CCSD energy : -113.1398280459581827 Iter. 12: Coupled cluster CCSD energy : -113.1398280455874641 CCSD energy converged to within 0.10D-07 is -113.139828045587 Final 2-norm of the CC vector function: 1.14549127D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.7822391879 Total RSTAR energy: -113.1436266344 Total CCSD energy: -113.1398280456 +--------------------------------------------+ ! 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: 13665 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 0.3908120138 10.6345358609 2 0.5029458786 13.6858535397 3 0.5546194348 15.0919625294 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.749016031803762 @@ 1 2 -112.636882166977074 @@ 1 3 -112.585208610834798 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4418 % Double Excitation Contribution : 5.5582 % ||T1||/||T2|| : 4.1221 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 | 82 | | 0.660554 | | 3 3 | 1 1 | 97 | | -0.660554 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.082915 | | 2 2 2 2 | 2 1 1 1 | 83 82 | 3485 | 0.052064 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.082915 | | 3 3 3 3 | 2 1 1 1 | 98 97 | 4850 | -0.052064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9444 Printed all single excitations greater than 0.194362 Printed all double excitations greater than 0.047152 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6859 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5547 % Double Excitation Contribution : 6.4453 % ||T1||/||T2|| : 3.8099 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.822048 | | 2 2 | 1 1 | 82 | | 0.340349 | | 3 3 | 1 1 | 97 | | 0.340349 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.052545 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.060306 | | 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.067011 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.064204 | | 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | 0.067011 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.064204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.193447 Printed all double excitations greater than 0.050775 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7177 % Double Excitation Contribution : 6.2823 % ||T1||/||T2|| : 3.8623 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.383778 | | 1 1 | 2 3 | 56 | | 0.569482 | | 2 2 | 1 1 | 82 | | -0.446390 | | 3 3 | 1 1 | 97 | | -0.446390 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.059672 | | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.059450 | | 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | 0.066110 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.059450 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.050886 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.050886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9436 Printed all single excitations greater than 0.193616 Printed all double excitations greater than 0.050129 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27219 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 0.3231468492 8.7932730696 2 0.3567239747 9.7069531325 3 0.4835083865 13.1569324737 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.816681196395109 @@ 1 2 -112.783104070884434 @@ 1 3 -112.656319659091878 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9958 % Double Excitation Contribution (+/-): 0.4272 % / 0.5770 % ||T1||/||T2|| : 9.9288 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 | 82 | | 0.666002 | | 3 3 | 1 1 | 97 | | 0.666002 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.042294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9428 Printed all single excitations greater than 0.198993 Printed all double excitations greater than 0.020042 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8010 % Double Excitation Contribution (+/-): 0.1685 % / 1.0305 % ||T1||/||T2|| : 9.0776 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 | 82 | | -0.670466 | | 3 3 | 1 1 | 97 | | 0.670466 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | 0.056391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9499 Printed all single excitations greater than 0.198797 Printed all double excitations greater than 0.021900 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.1569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4111 % Double Excitation Contribution (+/-): 0.2789 % / 1.3100 % ||T1||/||T2|| : 7.8700 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.959796 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.028378 | | 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | -0.028936 | | 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.034731 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.033647 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.034731 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.033647 | | 1 2 2 1 | 1 1 1 3 | 46 31 | (-) 7282 | -0.027242 | | 1 3 3 1 | 1 1 1 3 | 52 31 | (-) 10654 | -0.027242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.198405 Printed all double excitations greater than 0.025210 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 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 0.3272052190 8.9037069310 2 0.5216241817 14.1941160213 3 0.6051022053 16.4656685935 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.812622826541357 @@ 2 2 -112.618203863893200 @@ 2 3 -112.534725840332413 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5731 % Double Excitation Contribution : 5.4269 % ||T1||/||T2|| : 4.1745 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.929975 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.075178 | | 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.064299 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.050491 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.083305 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.049237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9416 Printed all single excitations greater than 0.194497 Printed all double excitations greater than 0.046591 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2322 % Double Excitation Contribution : 11.7678 % ||T1||/||T2|| : 2.7382 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.892464 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.086870 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.192778 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.101729 | | 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.094817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9277 Printed all single excitations greater than 0.187864 Printed all double excitations greater than 0.068609 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4657 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5895 % Double Excitation Contribution : 5.4105 % ||T1||/||T2|| : 4.1812 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 | 46 | | 0.939998 | | 2 1 | 2 3 | 32 | | 0.201208 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.047485 | | 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.103479 | | 2 1 1 1 | 9 12 1 3 | 9 66 | 5079 | 0.067763 | | 2 1 1 1 | 7 12 2 3 | 22 66 | 5092 | -0.065378 | | 2 1 1 1 | 9 12 2 3 | 24 66 | 5094 | 0.046596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.194514 Printed all double excitations greater than 0.046521 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 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 0.2425689640 6.6006372769 2 0.4664516398 12.6927947852 3 0.5841275707 15.8949197546 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.897259081586128 @@ 2 2 -112.673376405814693 @@ 2 3 -112.555700474864096 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0313 % Double Excitation Contribution (+/-): 0.1633 % / 0.8054 % ||T1||/||T2|| : 10.1111 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.947821 | | 2 1 | 2 3 | 32 | | -0.278960 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.020616 | | 2 1 1 1 | 5 17 3 2 | 35 44 | (-) 3389 | 0.020720 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.020608 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.031605 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.025241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.199029 Printed all double excitations greater than 0.019684 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6928 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0218 % Double Excitation Contribution (+/-): 0.3557 % / 1.6225 % ||T1||/||T2|| : 7.0393 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.942765 | | 2 1 | 2 2 | 17 | | -0.261595 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.040296 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | -0.029002 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.041722 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.044083 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.028797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.198012 Printed all double excitations greater than 0.028130 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5188 % Double Excitation Contribution (+/-): 0.2903 % / 1.1909 % ||T1||/||T2|| : 8.1555 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 | 46 | | 0.854898 | | 2 1 | 2 3 | 32 | | 0.464451 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.026464 | | 2 1 1 1 | 7 12 1 3 | 7 66 | (-) 5077 | 0.042206 | | 2 1 1 1 | 9 12 1 3 | 9 66 | (-) 5079 | -0.025913 | | 2 1 1 1 | 7 12 2 3 | 22 66 | (-) 5092 | 0.030274 | | 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | -0.026399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.198513 Printed all double excitations greater than 0.024341 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 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 0.3272052190 8.9037069310 2 0.5216241817 14.1941160213 3 0.6051022053 16.4656685935 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.812622826541343 @@ 3 2 -112.618203863893186 @@ 3 3 -112.534725840332428 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5731 % Double Excitation Contribution : 5.4269 % ||T1||/||T2|| : 4.1745 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.929975 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.050491 | | 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.064299 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.075178 | | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.049237 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.083305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9416 Printed all single excitations greater than 0.194497 Printed all double excitations greater than 0.046591 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2322 % Double Excitation Contribution : 11.7678 % ||T1||/||T2|| : 2.7382 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.892464 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.086870 | | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.101729 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.192778 | | 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.094817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9277 Printed all single excitations greater than 0.187864 Printed all double excitations greater than 0.068609 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4657 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5895 % Double Excitation Contribution : 5.4105 % ||T1||/||T2|| : 4.1812 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 | 52 | | 0.939998 | | 3 1 | 2 3 | 32 | | 0.201208 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.047485 | | 4 1 2 1 | 4 20 1 3 | 49 74 | 5743 | -0.065378 | | 4 1 2 1 | 6 20 1 3 | 51 74 | 5745 | 0.046596 | | 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.103479 | | 1 1 3 1 | 15 20 1 3 | 66 74 | 5760 | 0.067763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.194514 Printed all double excitations greater than 0.046521 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 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 0.2425689640 6.6006372769 2 0.4664516398 12.6927947852 3 0.5841275707 15.8949197546 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.897259081586114 @@ 3 2 -112.673376405814679 @@ 3 3 -112.555700474864111 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0313 % Double Excitation Contribution (+/-): 0.1633 % / 0.8054 % ||T1||/||T2|| : 10.1111 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.947821 | | 3 1 | 2 3 | 32 | | -0.278960 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.020608 | | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.020616 | | 3 1 1 1 | 5 17 3 2 | 35 44 | (-) 3389 | 0.020720 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.031605 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.025241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.199029 Printed all double excitations greater than 0.019684 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6928 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0218 % Double Excitation Contribution (+/-): 0.3557 % / 1.6225 % ||T1||/||T2|| : 7.0393 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.942765 | | 3 1 | 2 2 | 17 | | -0.261595 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.041722 | | 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.040296 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.044083 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | 0.029002 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.028797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.198012 Printed all double excitations greater than 0.028130 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5188 % Double Excitation Contribution (+/-): 0.2903 % / 1.1909 % ||T1||/||T2|| : 8.1555 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 | 52 | | 0.854898 | | 3 1 | 2 3 | 32 | | 0.464451 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.026464 | | 4 1 2 1 | 4 20 1 3 | 49 74 | (-) 5743 | 0.030274 | | 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | -0.026399 | | 1 1 3 1 | 13 20 1 3 | 64 74 | (-) 5758 | 0.042206 | | 1 1 3 1 | 15 20 1 3 | 66 74 | (-) 5760 | -0.025913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.198513 Printed all double excitations greater than 0.024341 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11460 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 0.3854124140 10.4876052779 2 0.3908110560 10.6345097988 3 0.7207864647 19.6135974248 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.754415631542074 @@ 4 2 -112.749016989570762 @@ 4 3 -112.419041580867869 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0165 % Double Excitation Contribution : 4.9835 % ||T1||/||T2|| : 4.3665 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 | 34 | | -0.661128 | | 3 2 | 1 1 | 19 | | 0.661129 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.068688 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.068688 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.068688 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.068688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9450 Printed all single excitations greater than 0.194953 Printed all double excitations greater than 0.044647 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6510 % Double Excitation Contribution : 7.3490 % ||T1||/||T2|| : 3.5507 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 | 34 | | 0.654267 | | 3 2 | 1 1 | 19 | | 0.654267 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.090214 | | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.087132 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.077133 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.087132 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.077133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9441 Printed all single excitations greater than 0.192511 Printed all double excitations greater than 0.054218 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2047 % Double Excitation Contribution : 7.7953 % ||T1||/||T2|| : 3.4392 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 | 35 | | 0.652475 | | 3 2 | 2 1 | 20 | | 0.652455 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 27 3 3 | 16 81 | 9940 | -0.069680 | | 3 1 2 1 | 13 19 1 2 | 31 46 | 8275 | -0.081747 | | 3 1 2 1 | 13 27 1 3 | 31 81 | 9955 | -0.081750 | | 2 1 3 1 | 13 19 1 2 | 46 46 | 8290 | -0.069678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9351 Printed all single excitations greater than 0.192047 Printed all double excitations greater than 0.055840 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22872 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 0.3567257023 9.7070001437 2 0.3787590896 10.3065591088 3 0.7115053819 19.3610463153 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.783102343255038 @@ 4 2 -112.761068956036624 @@ 4 3 -112.428322663653759 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8011 % Double Excitation Contribution (+/-): 0.1685 % / 1.0304 % ||T1||/||T2|| : 9.0779 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 | 34 | | 0.670461 | | 3 2 | 1 1 | 19 | | 0.670458 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.032074 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.024321 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.032075 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.024320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9499 Printed all single excitations greater than 0.198797 Printed all double excitations greater than 0.021899 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1137 % Double Excitation Contribution (+/-): 0.1867 % / 1.6996 % ||T1||/||T2|| : 7.2120 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 | 34 | | -0.671930 | | 3 2 | 1 1 | 19 | | 0.671923 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.046635 | | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.041340 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.028152 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.041340 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.028153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.198105 Printed all double excitations greater than 0.027469 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.4706 % Double Excitation Contribution (+/-): 6.6535 % / 90.8759 % ||T1||/||T2|| : 0.1592 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 | 34 | | -0.107488 | | 3 2 | 1 1 | 19 | | 0.107533 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 31 16 | (-) 1201 | -0.220930 | | 3 2 1 1 | 1 1 2 3 | 16 31 | (+) 2356 | 0.220435 | | 3 2 1 1 | 1 1 2 3 | 16 31 | (-) 2356 | -0.220922 | | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.784917 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.251077 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.251089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.031436 Printed all double excitations greater than 0.197514 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 111 Number of t2 amplitudes : 13554 Total number of amplitudes in ccsd : 13665 Iter. 1: Coupled cluster RSTAR energy : -113.1398280455874641 Iter. 1: Coupled cluster CC3 energy : -113.1583710647304599 Iter. 2: Coupled cluster CC3 energy : -113.1571844527309594 Iter. 3: Coupled cluster CC3 energy : -113.1577295812369215 Iter. 4: Coupled cluster CC3 energy : -113.1579001753761702 Iter. 5: Coupled cluster CC3 energy : -113.1578873630758011 Iter. 6: Coupled cluster CC3 energy : -113.1578915619868866 Iter. 7: Coupled cluster CC3 energy : -113.1578926343831455 Iter. 8: Coupled cluster CC3 energy : -113.1578926235873439 Iter. 9: Coupled cluster CC3 energy : -113.1578926115435024 Iter. 10: Coupled cluster CC3 energy : -113.1578926149915532 CC3 energy converged to within 0.10D-07 is -113.157892614992 Final 2-norm of the CC vector function: 3.62040089D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.7822391879 Total RSTAR energy: -113.1398280456 Total CC3 energy: -113.1578926150 +--------------------------------------------+ ! 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: 13665 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= 0.554619 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3898550527 10.6084956241 2 0.4951806387 13.4745506136 3 0.5475668202 14.9000511254 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.768037562330832 @@ 1 2 -112.662711976268810 @@ 1 3 -112.610325794778859 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1644 % Double Excitation Contribution : 6.8356 % ||T1||/||T2|| : 3.6918 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 | 82 | | 0.656612 | | 3 3 | 1 1 | 97 | | -0.656612 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.094470 | | 2 2 2 2 | 2 1 1 1 | 83 82 | 3485 | 0.059447 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.094470 | | 3 3 3 3 | 2 1 1 1 | 98 97 | 4850 | -0.059447 | | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.056340 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.056340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9453 Printed all single excitations greater than 0.193043 Printed all double excitations greater than 0.052290 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7606 % Double Excitation Contribution : 8.2394 % ||T1||/||T2|| : 3.3372 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.839634 | | 2 2 | 1 1 | 82 | | 0.307163 | | 3 3 | 1 1 | 97 | | 0.307163 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.062190 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.066834 | | 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.078689 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.075730 | | 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | 0.078689 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.075730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.191583 Printed all double excitations greater than 0.057409 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5434 % Double Excitation Contribution : 8.4566 % ||T1||/||T2|| : 3.2901 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.366770 | | 1 1 | 2 3 | 56 | | 0.590577 | | 2 2 | 1 1 | 82 | | -0.430894 | | 3 3 | 1 1 | 97 | | -0.430894 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.065923 | | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.071658 | | 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | 0.083060 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.071658 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.061680 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.061680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9401 Printed all single excitations greater than 0.191357 Printed all double excitations greater than 0.058161 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= 0.547567 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.389873 10.608980 2 0.495213 13.475429 3 0.547579 14.900391 Converged root to diff. -0.000012 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.610313302573999 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1676 % Double Excitation Contribution : 6.8324 % ||T1||/||T2|| : 3.6927 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 | 82 | | 0.656623 | | 3 3 | 1 1 | 97 | | -0.656623 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.094441 | | 2 2 2 2 | 2 1 1 1 | 83 82 | 3485 | 0.059429 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.094441 | | 3 3 3 3 | 2 1 1 1 | 98 97 | 4850 | -0.059429 | | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.056323 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.056323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9453 Printed all single excitations greater than 0.193047 Printed all double excitations greater than 0.052278 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4754 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7646 % Double Excitation Contribution : 8.2354 % ||T1||/||T2|| : 3.3381 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.839522 | | 2 2 | 1 1 | 82 | | 0.307329 | | 3 3 | 1 1 | 97 | | 0.307329 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.062156 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.066815 | | 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.078665 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.075700 | | 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | 0.078665 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.075700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.191588 Printed all double excitations greater than 0.057395 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5492 % Double Excitation Contribution : 8.4508 % ||T1||/||T2|| : 3.2914 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.366961 | | 1 1 | 2 3 | 56 | | 0.590546 | | 2 2 | 1 1 | 82 | | -0.430871 | | 3 3 | 1 1 | 97 | | -0.430871 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.065912 | | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.071611 | | 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | 0.082982 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.071611 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.061662 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.061662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9401 Printed all single excitations greater than 0.191363 Printed all double excitations greater than 0.058140 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= 0.495213 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.390004 10.612537 2 0.495437 13.481536 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= 0.495437 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.390003 10.612529 2 0.495437 13.481517 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.662455983475169 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2012 % Double Excitation Contribution : 6.7988 % ||T1||/||T2|| : 3.7025 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 | 82 | | 0.656737 | | 3 3 | 1 1 | 97 | | -0.656737 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.094103 | | 2 2 2 2 | 2 1 1 1 | 83 82 | 3485 | 0.059218 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.094103 | | 3 3 3 3 | 2 1 1 1 | 98 97 | 4850 | -0.059218 | | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.056052 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.056052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9453 Printed all single excitations greater than 0.193082 Printed all double excitations greater than 0.052149 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8067 % Double Excitation Contribution : 8.1933 % ||T1||/||T2|| : 3.3474 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.838487 | | 2 2 | 1 1 | 82 | | 0.308964 | | 3 3 | 1 1 | 97 | | 0.308964 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.061868 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.066609 | | 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.078373 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.075407 | | 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | 0.078373 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.075407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.191632 Printed all double excitations greater than 0.057248 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.390003 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.390259 10.619493 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.390259 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.390259 10.619484 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.767633732361304 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2636 % Double Excitation Contribution : 6.7364 % ||T1||/||T2|| : 3.7209 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 | 82 | | 0.656952 | | 3 3 | 1 1 | 97 | | -0.656952 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.093498 | | 2 2 2 2 | 2 1 1 1 | 83 82 | 3485 | 0.058860 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.093498 | | 3 3 3 3 | 2 1 1 1 | 98 97 | 4850 | -0.058860 | | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.055496 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.055496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9454 Printed all single excitations greater than 0.193146 Printed all double excitations greater than 0.051909 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27219 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= 0.483508 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3266950345 8.8898241038 2 0.3587427203 9.7618859950 3 0.4749247004 12.9233584946 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.831197580472121 @@ 1 2 -112.799149894677896 @@ 1 3 -112.682967914547149 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7591 % Double Excitation Contribution (+/-): 0.5797 % / 0.6612 % ||T1||/||T2|| : 8.9211 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 | 82 | | 0.666030 | | 3 3 | 1 1 | 97 | | 0.666030 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.052257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9434 Printed all single excitations greater than 0.198755 Printed all double excitations greater than 0.022279 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4995 % Double Excitation Contribution (+/-): 0.1918 % / 1.3087 % ||T1||/||T2|| : 8.1021 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 | 82 | | -0.670074 | | 3 3 | 1 1 | 97 | | 0.670074 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | 0.068081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9501 Printed all single excitations greater than 0.198494 Printed all double excitations greater than 0.024499 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0105 % Double Excitation Contribution (+/-): 0.3368 % / 1.6527 % ||T1||/||T2|| : 7.0189 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.959559 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.031147 | | 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | -0.030546 | | 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.039698 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.038514 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.039698 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.038514 | | 1 2 2 1 | 1 1 1 3 | 46 31 | (-) 7282 | -0.033170 | | 1 3 3 1 | 1 1 1 3 | 52 31 | (-) 10654 | -0.033170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.198001 Printed all double excitations greater than 0.028210 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= 0.474925 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.326682 8.889460 2 0.358734 9.761640 3 0.474968 12.924535 Converged root to diff. -0.000043 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.682924671172472 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7591 % Double Excitation Contribution (+/-): 0.5797 % / 0.6612 % ||T1||/||T2|| : 8.9211 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 | 82 | | 0.666030 | | 3 3 | 1 1 | 97 | | 0.666030 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.052257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9434 Printed all single excitations greater than 0.198755 Printed all double excitations greater than 0.022279 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4995 % Double Excitation Contribution (+/-): 0.1918 % / 1.3087 % ||T1||/||T2|| : 8.1021 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 | 82 | | -0.670074 | | 3 3 | 1 1 | 97 | | 0.670074 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | 0.068081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9501 Printed all single excitations greater than 0.198494 Printed all double excitations greater than 0.024499 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0115 % Double Excitation Contribution (+/-): 0.3366 % / 1.6519 % ||T1||/||T2|| : 7.0206 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.959563 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.031138 | | 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | -0.030542 | | 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.039692 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.038503 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.039692 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.038503 | | 1 2 2 1 | 1 1 1 3 | 46 31 | (-) 7282 | -0.033162 | | 1 3 3 1 | 1 1 1 3 | 52 31 | (-) 10654 | -0.033162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.198001 Printed all double excitations greater than 0.028203 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= 0.358734 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.326700 8.889949 2 0.358844 9.764647 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= 0.358844 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.326700 8.889953 2 0.358844 9.764649 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 -112.799048342715665 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7728 % Double Excitation Contribution (+/-): 0.5689 % / 0.6584 % ||T1||/||T2|| : 8.9714 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 | 82 | | 0.666056 | | 3 3 | 1 1 | 97 | | 0.666056 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.051523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9434 Printed all single excitations greater than 0.198769 Printed all double excitations greater than 0.022156 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7646 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5168 % Double Excitation Contribution (+/-): 0.1909 % / 1.2923 % ||T1||/||T2|| : 8.1500 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 | 82 | | -0.670115 | | 3 3 | 1 1 | 97 | | 0.670115 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | 0.067323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9501 Printed all single excitations greater than 0.198511 Printed all double excitations greater than 0.024357 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.326700 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.326710 8.890223 Converged root to diff. -0.000010 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.831182929350518 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7756 % Double Excitation Contribution (+/-): 0.5669 % / 0.6575 % ||T1||/||T2|| : 8.9819 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 | 82 | | 0.666065 | | 3 3 | 1 1 | 97 | | 0.666065 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.051401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9434 Printed all single excitations greater than 0.198772 Printed all double excitations greater than 0.022130 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 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= 0.605102 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3227457810 8.7823594477 2 0.5109807464 13.9044934131 3 0.6032300950 16.4147258814 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.835146834035982 @@ 2 2 -112.646911868631321 @@ 2 3 -112.554662520015157 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7824 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0916 % Double Excitation Contribution : 6.9084 % ||T1||/||T2|| : 3.6708 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.926523 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.088532 | | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.052678 | | 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.069016 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.061771 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.100379 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.059842 | | 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.052602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9455 Printed all single excitations greater than 0.192968 Printed all double excitations greater than 0.052568 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.0934 % Double Excitation Contribution : 19.9066 % ||T1||/||T2|| : 2.0059 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.849847 | | 2 1 | 2 2 | 17 | | -0.186901 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.122344 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.097423 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.261971 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.140224 | | 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.137743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9428 Printed all single excitations greater than 0.178990 Printed all double excitations greater than 0.089234 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0048 % Double Excitation Contribution : 6.9952 % ||T1||/||T2|| : 3.6463 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 | 46 | | 0.896177 | | 2 1 | 2 3 | 32 | | 0.326359 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.116287 | | 2 1 1 1 | 9 12 1 3 | 9 66 | 5079 | 0.070094 | | 2 1 1 1 | 7 12 2 3 | 22 66 | 5092 | -0.075389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.192878 Printed all double excitations greater than 0.052897 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= 0.603230 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.322753 8.782561 2 0.510993 13.904818 3 0.603231 16.414746 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.554661770697862 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0917 % Double Excitation Contribution : 6.9083 % ||T1||/||T2|| : 3.6709 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.926520 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.088530 | | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.052678 | | 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.069016 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.061768 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.100377 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.059842 | | 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.052600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9455 Printed all single excitations greater than 0.192968 Printed all double excitations greater than 0.052567 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.0978 % Double Excitation Contribution : 19.9022 % ||T1||/||T2|| : 2.0061 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.849872 | | 2 1 | 2 2 | 17 | | -0.186894 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.122309 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.097386 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.261951 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.140208 | | 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.137737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9428 Printed all single excitations greater than 0.178995 Printed all double excitations greater than 0.089224 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0047 % Double Excitation Contribution : 6.9953 % ||T1||/||T2|| : 3.6463 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 | 46 | | 0.896177 | | 2 1 | 2 3 | 32 | | 0.326360 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.116287 | | 2 1 1 1 | 9 12 1 3 | 9 66 | 5079 | 0.070094 | | 2 1 1 1 | 7 12 2 3 | 22 66 | 5092 | -0.075388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.192878 Printed all double excitations greater than 0.052897 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= 0.510993 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.323136 8.792983 2 0.511466 13.917706 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= 0.511466 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.323134 8.792937 2 0.511464 13.917654 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.646428215516210 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1415 % Double Excitation Contribution : 6.8585 % ||T1||/||T2|| : 3.6852 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.926577 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.088025 | | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.052380 | | 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.068890 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.061272 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.099936 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.059615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9440 Printed all single excitations greater than 0.193020 Printed all double excitations greater than 0.052378 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.4492 % Double Excitation Contribution : 19.5508 % ||T1||/||T2|| : 2.0285 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.851710 | | 2 1 | 2 2 | 17 | | -0.186805 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.120250 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.095459 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.259662 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.138615 | | 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.136535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9430 Printed all single excitations greater than 0.179387 Printed all double excitations greater than 0.088433 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.323134 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.323838 8.812072 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.323838 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.323836 8.812013 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.834057086859602 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8120 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2327 % Double Excitation Contribution : 6.7673 % ||T1||/||T2|| : 3.7117 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.926694 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.087102 | | 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.068656 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.060409 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.099132 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.059216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9424 Printed all single excitations greater than 0.193114 Printed all double excitations greater than 0.052028 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 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= 0.584128 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2392402893 6.5100594308 2 0.4639590523 12.6249680309 3 0.5801610117 15.7869841939 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.918652325685656 @@ 2 2 -112.693933562652688 @@ 2 3 -112.577731603260062 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7645 % Double Excitation Contribution (+/-): 0.2064 % / 1.0291 % ||T1||/||T2|| : 8.9407 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.949016 | | 2 1 | 2 3 | 32 | | -0.271028 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.023786 | | 2 1 1 1 | 5 17 3 2 | 35 44 | (-) 3389 | 0.022292 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.024594 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.039705 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.032445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.198761 Printed all double excitations greater than 0.022231 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7062 % Double Excitation Contribution (+/-): 0.5966 % / 2.6971 % ||T1||/||T2|| : 5.4185 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.935664 | | 2 1 | 2 2 | 17 | | -0.260630 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.055227 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | -0.042104 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.059289 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.065814 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.046432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.196679 Printed all double excitations greater than 0.036297 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9275 % Double Excitation Contribution (+/-): 0.7476 % / 4.3249 % ||T1||/||T2|| : 4.3260 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 | 46 | | 0.673282 | | 2 1 | 2 3 | 32 | | 0.662975 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | -0.109271 | | 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.057841 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | -0.060467 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | 0.100868 | | 2 1 3 3 | 10 5 1 1 | 43 56 | (-) 11341 | -0.050559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.194862 Printed all double excitations greater than 0.045044 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= 0.580161 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.239253 6.510409 2 0.463964 12.625093 3 0.580165 15.787086 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.577727852371268 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7645 % Double Excitation Contribution (+/-): 0.2064 % / 1.0291 % ||T1||/||T2|| : 8.9408 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.949016 | | 2 1 | 2 3 | 32 | | -0.271032 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.023785 | | 2 1 1 1 | 5 17 3 2 | 35 44 | (-) 3389 | 0.022292 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.024593 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.039706 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.032446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.198761 Printed all double excitations greater than 0.022231 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7085 % Double Excitation Contribution (+/-): 0.5962 % / 2.6953 % ||T1||/||T2|| : 5.4204 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.935675 | | 2 1 | 2 2 | 17 | | -0.260648 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.055198 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | -0.042074 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.059252 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.065788 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.046423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.196681 Printed all double excitations greater than 0.036285 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9276 % Double Excitation Contribution (+/-): 0.7476 % / 4.3248 % ||T1||/||T2|| : 4.3260 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 | 46 | | 0.673281 | | 2 1 | 2 3 | 32 | | 0.662976 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | -0.109270 | | 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.057841 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | -0.060467 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | 0.100869 | | 2 1 3 3 | 10 5 1 1 | 43 56 | (-) 11341 | -0.050559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.194862 Printed all double excitations greater than 0.045044 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= 0.463964 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.239724 6.523234 2 0.464124 12.629446 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= 0.464124 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.239724 6.523222 2 0.464124 12.629468 Converged root to diff. -0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.693768173708492 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7744 % Double Excitation Contribution (+/-): 0.2050 % / 1.0206 % ||T1||/||T2|| : 8.9775 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.948967 | | 2 1 | 2 3 | 32 | | -0.271372 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.023662 | | 2 1 1 1 | 5 17 3 2 | 35 44 | (-) 3389 | 0.022260 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.024421 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.039440 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.032174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198771 Printed all double excitations greater than 0.022141 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6295 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7971 % Double Excitation Contribution (+/-): 0.5781 % / 2.6248 % ||T1||/||T2|| : 5.4975 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.936204 | | 2 1 | 2 2 | 17 | | -0.260604 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.054134 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | -0.041033 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.058029 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.064559 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.045628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.196771 Printed all double excitations greater than 0.035793 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.239724 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240514 6.544713 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.240514 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240512 6.544663 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.917380686224391 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7911 % Double Excitation Contribution (+/-): 0.2026 % / 1.0063 % ||T1||/||T2|| : 9.0401 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.948887 | | 2 1 | 2 3 | 32 | | -0.271932 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.023459 | | 2 1 1 1 | 5 17 3 2 | 35 44 | (-) 3389 | 0.022205 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.024136 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.039018 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.031699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198787 Printed all double excitations greater than 0.021990 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 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= 0.605102 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3227457810 8.7823594477 2 0.5109807464 13.9044934131 3 0.6032300950 16.4147258814 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.835146834035982 @@ 3 2 -112.646911868631321 @@ 3 3 -112.554662520015171 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7824 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0916 % Double Excitation Contribution : 6.9084 % ||T1||/||T2|| : 3.6708 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.926523 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.061771 | | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.052678 | | 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.069016 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.088532 | | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.059842 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.100379 | | 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.052602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9455 Printed all single excitations greater than 0.192968 Printed all double excitations greater than 0.052568 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.0934 % Double Excitation Contribution : 19.9066 % ||T1||/||T2|| : 2.0059 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.849847 | | 3 1 | 2 2 | 17 | | -0.186901 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.097423 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.122344 | | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.140224 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.261971 | | 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.137743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9428 Printed all single excitations greater than 0.178990 Printed all double excitations greater than 0.089234 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0048 % Double Excitation Contribution : 6.9952 % ||T1||/||T2|| : 3.6463 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 | 52 | | 0.896177 | | 3 1 | 2 3 | 32 | | 0.326359 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 4 20 1 3 | 49 74 | 5743 | -0.075389 | | 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.116287 | | 1 1 3 1 | 15 20 1 3 | 66 74 | 5760 | 0.070094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.192878 Printed all double excitations greater than 0.052897 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= 0.603230 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.322753 8.782561 2 0.510993 13.904818 3 0.603231 16.414746 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.554661770697862 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0917 % Double Excitation Contribution : 6.9083 % ||T1||/||T2|| : 3.6709 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.926520 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.061768 | | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.052678 | | 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.069016 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.088530 | | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.059842 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.100377 | | 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.052600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9455 Printed all single excitations greater than 0.192968 Printed all double excitations greater than 0.052567 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.0978 % Double Excitation Contribution : 19.9022 % ||T1||/||T2|| : 2.0061 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.849872 | | 3 1 | 2 2 | 17 | | -0.186894 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.097386 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.122309 | | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.140208 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.261951 | | 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.137737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9428 Printed all single excitations greater than 0.178995 Printed all double excitations greater than 0.089224 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0047 % Double Excitation Contribution : 6.9953 % ||T1||/||T2|| : 3.6463 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 | 52 | | 0.896177 | | 3 1 | 2 3 | 32 | | 0.326360 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 4 20 1 3 | 49 74 | 5743 | -0.075388 | | 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.116287 | | 1 1 3 1 | 15 20 1 3 | 66 74 | 5760 | 0.070094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.192878 Printed all double excitations greater than 0.052897 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= 0.510993 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.323136 8.792983 2 0.511466 13.917706 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= 0.511466 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.323134 8.792937 2 0.511464 13.917654 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.646428215516210 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1415 % Double Excitation Contribution : 6.8585 % ||T1||/||T2|| : 3.6852 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.926577 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.061272 | | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.052380 | | 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.068890 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.088025 | | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.059615 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.099936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9440 Printed all single excitations greater than 0.193020 Printed all double excitations greater than 0.052378 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.4492 % Double Excitation Contribution : 19.5508 % ||T1||/||T2|| : 2.0285 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.851710 | | 3 1 | 2 2 | 17 | | -0.186805 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.095459 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.120250 | | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.138615 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.259662 | | 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.136535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9430 Printed all single excitations greater than 0.179387 Printed all double excitations greater than 0.088433 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.323134 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.323838 8.812072 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.323838 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.323836 8.812013 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.834057086859588 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8120 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2327 % Double Excitation Contribution : 6.7673 % ||T1||/||T2|| : 3.7117 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.926694 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.060409 | | 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.068656 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.087102 | | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.059216 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.099132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9424 Printed all single excitations greater than 0.193114 Printed all double excitations greater than 0.052028 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 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= 0.584128 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2392402893 6.5100594308 2 0.4639590523 12.6249680309 3 0.5801610117 15.7869841939 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.918652325685656 @@ 3 2 -112.693933562652688 @@ 3 3 -112.577731603260062 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7645 % Double Excitation Contribution (+/-): 0.2064 % / 1.0291 % ||T1||/||T2|| : 8.9407 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.949016 | | 3 1 | 2 3 | 32 | | -0.271028 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.024594 | | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.023786 | | 3 1 1 1 | 5 17 3 2 | 35 44 | (-) 3389 | 0.022292 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.039705 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.032445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.198761 Printed all double excitations greater than 0.022231 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7062 % Double Excitation Contribution (+/-): 0.5966 % / 2.6971 % ||T1||/||T2|| : 5.4185 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.935664 | | 3 1 | 2 2 | 17 | | -0.260630 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.059289 | | 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.055227 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.065814 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | 0.042104 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.046432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.196679 Printed all double excitations greater than 0.036297 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9275 % Double Excitation Contribution (+/-): 0.7476 % / 4.3249 % ||T1||/||T2|| : 4.3260 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 | 52 | | 0.673282 | | 3 1 | 2 3 | 32 | | 0.662975 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | -0.109271 | | 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.057841 | | 3 2 2 1 | 7 2 1 3 | 25 32 | (-) 10171 | -0.050559 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | 0.060467 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | 0.100868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.194862 Printed all double excitations greater than 0.045044 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= 0.580161 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.239253 6.510409 2 0.463964 12.625093 3 0.580165 15.787086 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.577727852371268 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7645 % Double Excitation Contribution (+/-): 0.2064 % / 1.0291 % ||T1||/||T2|| : 8.9408 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.949016 | | 3 1 | 2 3 | 32 | | -0.271032 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.024593 | | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.023785 | | 3 1 1 1 | 5 17 3 2 | 35 44 | (-) 3389 | 0.022292 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.039706 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.032446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.198761 Printed all double excitations greater than 0.022231 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7085 % Double Excitation Contribution (+/-): 0.5962 % / 2.6953 % ||T1||/||T2|| : 5.4204 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.935675 | | 3 1 | 2 2 | 17 | | -0.260648 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.059252 | | 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.055198 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.065788 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | 0.042074 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.046423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.196681 Printed all double excitations greater than 0.036285 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9276 % Double Excitation Contribution (+/-): 0.7476 % / 4.3248 % ||T1||/||T2|| : 4.3260 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 | 52 | | 0.673281 | | 3 1 | 2 3 | 32 | | 0.662976 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | -0.109270 | | 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.057841 | | 3 2 2 1 | 7 2 1 3 | 25 32 | (-) 10171 | -0.050559 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | 0.060467 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | 0.100869 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.194862 Printed all double excitations greater than 0.045044 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= 0.463964 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.239724 6.523234 2 0.464124 12.629446 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= 0.464124 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.239724 6.523222 2 0.464124 12.629468 Converged root to diff. -0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.693768173708492 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7744 % Double Excitation Contribution (+/-): 0.2050 % / 1.0206 % ||T1||/||T2|| : 8.9775 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.948967 | | 3 1 | 2 3 | 32 | | -0.271372 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.024421 | | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.023662 | | 3 1 1 1 | 5 17 3 2 | 35 44 | (-) 3389 | 0.022260 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.039440 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.032174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198771 Printed all double excitations greater than 0.022141 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6295 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7971 % Double Excitation Contribution (+/-): 0.5781 % / 2.6248 % ||T1||/||T2|| : 5.4975 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.936204 | | 3 1 | 2 2 | 17 | | -0.260604 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.058029 | | 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.054134 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.064559 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | 0.041033 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.045628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.196771 Printed all double excitations greater than 0.035793 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.239724 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240514 6.544713 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.240514 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240512 6.544663 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.917380686224391 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7911 % Double Excitation Contribution (+/-): 0.2026 % / 1.0063 % ||T1||/||T2|| : 9.0401 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.948887 | | 3 1 | 2 3 | 32 | | -0.271932 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.024136 | | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.023459 | | 3 1 1 1 | 5 17 3 2 | 35 44 | (-) 3389 | 0.022205 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.039018 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.031699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198787 Printed all double excitations greater than 0.021990 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11460 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= 0.720786 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3847964428 10.4708438481 2 0.3894022388 10.5961739315 3 0.6532858749 17.7768129411 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.773096172174704 @@ 4 2 -112.768490376216860 @@ 4 3 -112.504606740083418 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4708 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5390 % Double Excitation Contribution : 6.4610 % ||T1||/||T2|| : 3.8049 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 | 34 | | -0.656395 | | 3 2 | 1 1 | 19 | | 0.656395 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.083531 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.083531 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.083531 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.083531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9432 Printed all single excitations greater than 0.193431 Printed all double excitations greater than 0.050837 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6339 % Double Excitation Contribution : 9.3661 % ||T1||/||T2|| : 3.1108 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 | 34 | | 0.647649 | | 3 2 | 1 1 | 19 | | 0.647649 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.113275 | | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.100294 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.088445 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.100294 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.088445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9421 Printed all single excitations greater than 0.190404 Printed all double excitations greater than 0.061208 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.3588 % Double Excitation Contribution : 96.6412 % ||T1||/||T2|| : 0.1864 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 | 34 | | 0.068578 | | 3 2 | 1 1 | 19 | | 0.068578 | | 4 1 | 1 2 | 7 | | -0.042621 | | 4 1 | 1 3 | 13 | | 0.144561 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 31 16 | 1201 | 0.253901 | | 3 2 1 1 | 1 1 2 3 | 16 31 | 2356 | 0.253901 | | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.818218 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.228973 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.228973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.036654 Printed all double excitations greater than 0.196613 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= 0.653286 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.384923 10.474277 2 0.389592 10.601327 3 0.655439 17.835403 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= 0.655439 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.384919 10.474170 2 0.389586 10.601171 3 0.655372 17.833586 Converged root to diff. 0.000067 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.502520377742272 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5911 % Double Excitation Contribution : 6.4089 % ||T1||/||T2|| : 3.8214 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 | 34 | | -0.656569 | | 3 2 | 1 1 | 19 | | 0.656569 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.082990 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.082990 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.082990 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.082990 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9432 Printed all single excitations greater than 0.193485 Printed all double excitations greater than 0.050632 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7082 % Double Excitation Contribution : 9.2918 % ||T1||/||T2|| : 3.1244 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 | 34 | | 0.647911 | | 3 2 | 1 1 | 19 | | 0.647911 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.112432 | | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.099787 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.088024 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.099787 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.088024 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9421 Printed all single excitations greater than 0.190482 Printed all double excitations greater than 0.060965 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.3786 % Double Excitation Contribution : 96.6214 % ||T1||/||T2|| : 0.1870 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 | 34 | | 0.067951 | | 3 2 | 1 1 | 19 | | 0.067952 | | 4 1 | 1 2 | 7 | | -0.042830 | | 4 1 | 1 3 | 13 | | 0.145870 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 31 16 | 1201 | 0.253166 | | 3 2 1 1 | 1 1 2 3 | 16 31 | 2356 | 0.253166 | | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.818087 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.229684 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.229684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.036762 Printed all double excitations greater than 0.196592 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= 0.389586 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.385390 10.486997 2 0.390259 10.619477 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= 0.390259 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.385389 10.486969 2 0.390257 10.619437 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -112.767635471600556 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7653 % Double Excitation Contribution : 6.2347 % ||T1||/||T2|| : 3.8780 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 | 34 | | -0.657175 | | 3 2 | 1 1 | 19 | | 0.657175 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.081182 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.081182 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.081182 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.081182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9435 Printed all single excitations greater than 0.193665 Printed all double excitations greater than 0.049939 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9581 % Double Excitation Contribution : 9.0419 % ||T1||/||T2|| : 3.1717 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 | 34 | | 0.648781 | | 3 2 | 1 1 | 19 | | 0.648781 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.109576 | | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.098064 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.086617 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.098064 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.086617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9424 Printed all single excitations greater than 0.190744 Printed all double excitations greater than 0.060140 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.385389 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.385397 10.487177 Converged root to diff. -0.000008 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.772495924008354 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7653 % Double Excitation Contribution : 6.2347 % ||T1||/||T2|| : 3.8780 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 | 34 | | -0.657175 | | 3 2 | 1 1 | 19 | | 0.657175 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.081182 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.081182 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.081182 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.081182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9435 Printed all single excitations greater than 0.193665 Printed all double excitations greater than 0.049939 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22872 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= 0.711505 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3585618662 9.7569647055 2 0.3775748983 10.2743356267 3 0.6126092637 16.6699460446 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.799330748742619 @@ 4 2 -112.780317716655418 @@ 4 3 -112.545283351310630 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4615 % Double Excitation Contribution (+/-): 0.1936 % / 1.3449 % ||T1||/||T2|| : 7.9999 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 | 34 | | 0.669967 | | 3 2 | 1 1 | 19 | | 0.669967 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.039664 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.030085 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.039664 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.030085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9501 Printed all single excitations greater than 0.198456 Printed all double excitations greater than 0.024807 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5232 % Double Excitation Contribution (+/-): 0.2229 % / 2.2538 % ||T1||/||T2|| : 6.2750 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 | 34 | | -0.670481 | | 3 2 | 1 1 | 19 | | 0.670481 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.060460 | | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.048849 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.032804 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.048849 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.032804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.197508 Printed all double excitations greater than 0.031475 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.6699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.8247 % Double Excitation Contribution (+/-): 7.8551 % / 88.3202 % ||T1||/||T2|| : 0.1994 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 | 34 | | -0.130162 | | 2 3 | 2 1 | 35 | | 0.040771 | | 3 2 | 1 1 | 19 | | 0.130162 | | 3 2 | 2 1 | 20 | | -0.040771 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 31 16 | (-) 1201 | -0.261255 | | 3 2 1 1 | 1 1 2 3 | 16 31 | (+) 2356 | 0.241942 | | 3 2 1 1 | 1 1 2 3 | 16 31 | (-) 2356 | -0.261255 | | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.755203 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.228586 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.228586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9524 Printed all single excitations greater than 0.039114 Printed all double excitations greater than 0.196138 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= 0.612609 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.358636 9.758988 2 0.377825 10.281138 3 0.615909 16.759739 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= 0.615909 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.358640 9.759100 2 0.377826 10.281171 3 0.615803 16.756856 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= 0.615803 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.358640 9.759096 2 0.377826 10.281170 3 0.615807 16.756949 Converged root to diff. -0.000003 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.542086055253151 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4789 % Double Excitation Contribution (+/-): 0.1928 % / 1.3283 % ||T1||/||T2|| : 8.0463 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 | 34 | | 0.670007 | | 3 2 | 1 1 | 19 | | 0.670007 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.039265 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.029717 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.039265 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.029717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9501 Printed all single excitations greater than 0.198473 Printed all double excitations greater than 0.024666 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5554 % Double Excitation Contribution (+/-): 0.2217 % / 2.2229 % ||T1||/||T2|| : 6.3172 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 | 34 | | -0.670583 | | 3 2 | 1 1 | 19 | | 0.670583 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.059718 | | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.048426 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.032476 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.048426 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.032476 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.197540 Printed all double excitations greater than 0.031270 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.7086 % Double Excitation Contribution (+/-): 7.8214 % / 88.4700 % ||T1||/||T2|| : 0.1962 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 | 34 | | -0.128278 | | 2 3 | 2 1 | 35 | | 0.039655 | | 3 2 | 1 1 | 19 | | 0.128278 | | 3 2 | 2 1 | 20 | | -0.039655 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 31 16 | (-) 1201 | -0.260291 | | 3 2 1 1 | 1 1 2 3 | 16 31 | (+) 2356 | 0.241363 | | 3 2 1 1 | 1 1 2 3 | 16 31 | (-) 2356 | -0.260291 | | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.756091 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.229697 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.229697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9524 Printed all single excitations greater than 0.038515 Printed all double excitations greater than 0.196256 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= 0.377826 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.358827 9.764183 2 0.378366 10.295876 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= 0.378366 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.358828 9.764196 2 0.378367 10.295882 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -112.779525894340139 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7642 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5142 % Double Excitation Contribution (+/-): 0.1910 % / 1.2948 % ||T1||/||T2|| : 8.1427 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 | 34 | | 0.670103 | | 3 2 | 1 1 | 19 | | 0.670103 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.038441 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.028998 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.038441 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.028998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9501 Printed all single excitations greater than 0.198509 Printed all double excitations greater than 0.024379 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6208 % Double Excitation Contribution (+/-): 0.2190 % / 2.1603 % ||T1||/||T2|| : 6.4055 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 | 34 | | -0.670783 | | 3 2 | 1 1 | 19 | | 0.670783 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.058192 | | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.047544 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.031863 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.047544 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.031863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.197606 Printed all double excitations greater than 0.030849 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.358828 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.358847 9.764726 Converged root to diff. -0.000019 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.799045532778635 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5164 % Double Excitation Contribution (+/-): 0.1908 % / 1.2928 % ||T1||/||T2|| : 8.1487 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 | 34 | | 0.670114 | | 3 2 | 1 1 | 19 | | 0.670114 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.038397 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.028958 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.038397 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.028958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9501 Printed all single excitations greater than 0.198511 Printed all double excitations greater than 0.024361 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -112.7822391879 Total MP2 energy: -113.1362059157 Total CC2 energy: -113.1436266344 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4082423 | 11.10884 | 89598.827 | 96.66 | | ^1A1 | 2 | 0.5006100 | 13.62229 | 109871.199 | 95.37 | | ^1A1 | 3 | 0.5502871 | 14.97407 | 120774.061 | 95.49 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3363896 | 9.15363 | 73828.989 | 99.12 | | ^3A1 | 2 | 0.3683434 | 10.02313 | 80842.036 | 99.01 | | ^3A1 | 3 | 0.4826988 | 13.13490 | 105940.146 | 98.83 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3295912 | 8.96863 | 72336.915 | 96.16 | | ^1B1 | 2 | 0.5246914 | 14.27758 | 115156.461 | 93.06 | | ^1B1 | 3 | 0.6092552 | 16.57868 | 133716.057 | 95.81 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2443926 | 6.65026 | 53637.976 | 99.29 | | ^3B1 | 2 | 0.4651150 | 12.65642 | 102080.949 | 98.13 | | ^3B1 | 3 | 0.5877213 | 15.99271 | 128989.917 | 98.79 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3295912 | 8.96863 | 72336.915 | 96.16 | | ^1B2 | 2 | 0.5246914 | 14.27758 | 115156.461 | 93.06 | | ^1B2 | 3 | 0.6092552 | 16.57868 | 133716.057 | 95.81 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2443926 | 6.65026 | 53637.976 | 99.29 | | ^3B2 | 2 | 0.4651150 | 12.65642 | 102080.949 | 98.13 | | ^3B2 | 3 | 0.5877213 | 15.99271 | 128989.917 | 98.79 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3964747 | 10.78863 | 87016.139 | 96.34 | | ^1A2 | 2 | 0.4082421 | 11.10883 | 89598.788 | 95.71 | | ^1A2 | 3 | 0.7275445 | 19.79749 | 159677.551 | 94.39 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3683418 | 10.02309 | 80841.686 | 99.01 | | ^3A2 | 2 | 0.3953063 | 10.75683 | 86759.712 | 98.76 | | ^3A2 | 3 | 0.7235944 | 19.69000 | 158810.602 | 98.30 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.7353843357 2 ^1A1 -112.6430166120 3 ^1A1 -112.5933395167 1 ^3A1 -112.8072370060 2 ^3A1 -112.7752832130 3 ^3A1 -112.6609278095 1 ^1B1 -112.8140353947 2 ^1B1 -112.6189351860 3 ^1B1 -112.5343714426 1 ^3B1 -112.8992340290 2 ^3B1 -112.6785116014 3 ^3B1 -112.5559053239 1 ^1B2 -112.8140353947 2 ^1B2 -112.6189351860 3 ^1B2 -112.5343714426 1 ^3B2 -112.8992340290 2 ^3B2 -112.6785116014 3 ^3B2 -112.5559053239 1 ^1A2 -112.7471519281 2 ^1A2 -112.7353845146 3 ^1A2 -112.4160821721 1 ^3A2 -112.7752848054 2 ^3A2 -112.7483202984 3 ^3A2 -112.4200322833 Total SCF energy: -112.7822391879 Total RSTAR energy: -113.1436266344 Total CCSD energy: -113.1398280456 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3908120 | 10.63454 | 85773.322 | 94.44 | | ^1A1 | 2 | 0.5029459 | 13.68585 | 110383.860 | 93.55 | | ^1A1 | 3 | 0.5546194 | 15.09196 | 121724.895 | 93.72 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3231468 | 8.79327 | 70922.535 | 99.00 | | ^3A1 | 2 | 0.3567240 | 9.70695 | 78291.862 | 98.80 | | ^3A1 | 3 | 0.4835084 | 13.15693 | 106117.824 | 98.41 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3272052 | 8.90371 | 71813.244 | 94.57 | | ^1B1 | 2 | 0.5216242 | 14.19412 | 114483.274 | 88.23 | | ^1B1 | 3 | 0.6051022 | 16.46567 | 132804.582 | 94.59 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2425690 | 6.60064 | 53237.733 | 99.03 | | ^3B1 | 2 | 0.4664516 | 12.69279 | 102374.301 | 98.02 | | ^3B1 | 3 | 0.5841276 | 15.89492 | 128201.182 | 98.52 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3272052 | 8.90371 | 71813.244 | 94.57 | | ^1B2 | 2 | 0.5216242 | 14.19412 | 114483.274 | 88.23 | | ^1B2 | 3 | 0.6051022 | 16.46567 | 132804.582 | 94.59 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2425690 | 6.60064 | 53237.733 | 99.03 | | ^3B2 | 2 | 0.4664516 | 12.69279 | 102374.301 | 98.02 | | ^3B2 | 3 | 0.5841276 | 15.89492 | 128201.182 | 98.52 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3854124 | 10.48761 | 84588.247 | 95.02 | | ^1A2 | 2 | 0.3908111 | 10.63451 | 85773.112 | 92.65 | | ^1A2 | 3 | 0.7207865 | 19.61360 | 158194.342 | 92.20 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3567257 | 9.70700 | 78292.241 | 98.80 | | ^3A2 | 2 | 0.3787591 | 10.30656 | 83128.011 | 98.11 | | ^3A2 | 3 | 0.7115054 | 19.36105 | 156157.380 | 2.47 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.7490160318 2 ^1A1 -112.6368821670 3 ^1A1 -112.5852086108 1 ^3A1 -112.8166811964 2 ^3A1 -112.7831040709 3 ^3A1 -112.6563196591 1 ^1B1 -112.8126228265 2 ^1B1 -112.6182038639 3 ^1B1 -112.5347258403 1 ^3B1 -112.8972590816 2 ^3B1 -112.6733764058 3 ^3B1 -112.5557004749 1 ^1B2 -112.8126228265 2 ^1B2 -112.6182038639 3 ^1B2 -112.5347258403 1 ^3B2 -112.8972590816 2 ^3B2 -112.6733764058 3 ^3B2 -112.5557004749 1 ^1A2 -112.7544156315 2 ^1A2 -112.7490169896 3 ^1A2 -112.4190415809 1 ^3A2 -112.7831023433 2 ^3A2 -112.7610689560 3 ^3A2 -112.4283226637 Total SCF energy: -112.7822391879 Total RSTAR energy: -113.1398280456 Total CC3 energy: -113.1578926150 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3902589 | 10.61948 | 85651.924 | 93.26 | | ^1A1 | 2 | 0.4954366 | 13.48152 | 108735.771 | 91.81 | | ^1A1 | 3 | 0.5475793 | 14.90039 | 120179.767 | 91.55 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3267097 | 8.89022 | 71704.487 | 98.78 | | ^3A1 | 2 | 0.3588443 | 9.76465 | 78757.214 | 98.52 | | ^3A1 | 3 | 0.4749679 | 12.92454 | 104243.413 | 98.01 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3238355 | 8.81201 | 71073.683 | 93.23 | | ^1B1 | 2 | 0.5114644 | 13.91765 | 112253.459 | 80.45 | | ^1B1 | 3 | 0.6032308 | 16.41475 | 132393.866 | 93.00 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2405119 | 6.54466 | 52786.266 | 98.79 | | ^3B1 | 2 | 0.4641244 | 12.62947 | 101863.540 | 96.80 | | ^3B1 | 3 | 0.5801648 | 15.78709 | 127331.446 | 94.93 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3238355 | 8.81201 | 71073.683 | 93.23 | | ^1B2 | 2 | 0.5114644 | 13.91765 | 112253.459 | 80.45 | | ^1B2 | 3 | 0.6032308 | 16.41475 | 132393.866 | 93.00 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2405119 | 6.54466 | 52786.266 | 98.79 | | ^3B2 | 2 | 0.4641244 | 12.62947 | 101863.540 | 96.80 | | ^3B2 | 3 | 0.5801648 | 15.78709 | 127331.446 | 94.93 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3853967 | 10.48718 | 84584.796 | 93.77 | | ^1A2 | 2 | 0.3902571 | 10.61944 | 85651.542 | 90.96 | | ^1A2 | 3 | 0.6553722 | 17.83359 | 143837.579 | 3.38 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3588471 | 9.76473 | 78757.830 | 98.52 | | ^3A2 | 2 | 0.3783667 | 10.29588 | 83041.896 | 97.62 | | ^3A2 | 3 | 0.6158066 | 16.75695 | 135153.916 | 3.71 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.7676337324 2 ^1A1 -112.6624559835 3 ^1A1 -112.6103133026 1 ^3A1 -112.8311829294 2 ^3A1 -112.7990483427 3 ^3A1 -112.6829246712 1 ^1B1 -112.8340570869 2 ^1B1 -112.6464282155 3 ^1B1 -112.5546617707 1 ^3B1 -112.9173806862 2 ^3B1 -112.6937681737 3 ^3B1 -112.5777278524 1 ^1B2 -112.8340570869 2 ^1B2 -112.6464282155 3 ^1B2 -112.5546617707 1 ^3B2 -112.9173806862 2 ^3B2 -112.6937681737 3 ^3B2 -112.5777278524 1 ^1A2 -112.7724959240 2 ^1A2 -112.7676354716 3 ^1A2 -112.5025203777 1 ^3A2 -112.7990455328 2 ^3A2 -112.7795258943 3 ^3A2 -112.5420860553 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 12555.183 1300.997 Date and time (Linux) : Wed Oct 9 15:38:59 2019 Host name : nazare065.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 3 hours 29 minutes 16 seconds Total wall time used in DALTON: 21 minutes 41 seconds Date and time (Linux) : Wed Oct 9 15:38:59 2019 Host name : nazare065.cluster