************************************************************************ *************** 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 15:11:23 2019 Host name : nazare064.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 1.300 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 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 0.55724406 Isotope 1 6 : 0.00000000 0.00000000 -0.74275594 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 -0.7427559434 O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.5572440566 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 : 0.687930 0.000000 Max interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr) between atoms 2 and 1, "O " and "C ". Min YX interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 0 1 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: O C 0.687930 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 3.244688 0.000000 1.000000 0.000000 IC 3.244688 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 155755.79 MHz ( 5.195454 cm-1) @ Nuclear repulsion energy : 36.923076923077 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 0.00141679 0.00360113 0.01201207 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 757487 ( 24.5% ) HERMIT - Megabytes written: 8.677 Time used in TWOINT is 0.62 seconds Total CPU time used in HERMIT: 0.65 seconds Total wall time used in HERMIT: 0.18 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -20.706031 -11.424599 -1.714984 -0.779094 -0.334322 -0.045869 Huckel EWMO eigenvalues for symmetry : 2 -0.831542 -0.191558 Huckel EWMO eigenvalues for symmetry : 3 -0.831542 -0.191558 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 15:11:23 2019 Host name : nazare064.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 0.22 seconds WALL time used in FORMSUP is 0.04 seconds @ 1 -110.417673567 5.27D+00 -1.10D+02 5 1 1 0 Virial theorem: -V/T = 1.960093 @ MULPOP C 0.03; O -0.03; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -111.289127586 1.71D+00 -8.71D-01 5 1 1 0 Virial theorem: -V/T = 1.916056 @ MULPOP C -0.57; O 0.57; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -111.365287708 2.59D-01 -7.62D-02 5 1 1 0 Virial theorem: -V/T = 1.936499 @ MULPOP C -0.71; O 0.71; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -111.370010003 8.51D-02 -4.72D-03 5 1 1 0 Virial theorem: -V/T = 1.935976 @ MULPOP C -0.71; O 0.71; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -111.370456138 2.04D-02 -4.46D-04 5 1 1 0 Virial theorem: -V/T = 1.936347 @ MULPOP C -0.74; O 0.74; ----------------------------------------------------------------------------- @ 6 -111.370490081 2.84D-03 -3.39D-05 5 1 1 0 Virial theorem: -V/T = 1.936300 @ MULPOP C -0.74; O 0.74; ----------------------------------------------------------------------------- @ 7 -111.370490807 3.65D-04 -7.26D-07 5 1 1 0 Virial theorem: -V/T = 1.936315 @ MULPOP C -0.74; O 0.74; ----------------------------------------------------------------------------- @ 8 -111.370490820 4.82D-05 -1.28D-08 5 1 1 0 Virial theorem: -V/T = 1.936314 @ MULPOP C -0.74; O 0.74; ----------------------------------------------------------------------------- @ 9 -111.370490820 6.34D-06 -2.39D-10 5 1 1 0 Virial theorem: -V/T = 1.936314 @ MULPOP C -0.74; O 0.74; ----------------------------------------------------------------------------- @ 10 -111.370490820 8.22D-07 -4.52D-12 5 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -111.370490819877 8.22D-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 -20.64222083 -11.26496708 -1.71888970 -0.80712737 -0.48005984 0.26404097 0.36365522 0.68225129 0.82603149 1.02212331 1.28758917 1.39425880 1.91280269 2.23813757 2.76016923 2.84366646 3.21623093 3.30951292 3.55389771 3.59299422 4.22353494 6.45241205 6.72005037 6.72164940 7.04496720 2 B1 -0.93771524 0.25263701 0.49620004 0.81349417 1.29638436 1.60485497 2.59828688 2.94418975 3.38911283 3.72419687 4.17903924 5.32783577 5.73077462 6.95549085 8.28096622 9.24193281 3 B2 -0.93771524 0.25263701 0.49620004 0.81349417 1.29638436 1.60485497 2.59828688 2.94418975 3.38911283 3.72419687 4.17903924 5.32783577 5.73077462 6.95549085 8.28096622 9.24193281 4 A2 0.82603149 1.91280269 3.21623093 3.55389771 6.72005037 7.04496720 E(LUMO) : 0.25263701 au (symmetry 3) - E(HOMO) : -0.48005984 au (symmetry 1) ------------------------------------------ gap : 0.73269685 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.388 0.077 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -111.370490819877 @ Nuclear repulsion: 36.923076923077 @ Electronic energy: -148.293567742954 @ Final gradient norm: 0.000000822023 Date and time (Linux) : Wed Oct 9 15:11:23 2019 Host name : nazare064.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 0.0009 0.9845 -0.0927 0.0494 -0.0220 0.1132 0.0264 2 C :s -0.0033 -0.0258 0.5937 -0.3065 -0.6601 0.2740 -0.1786 3 C :s -0.0022 0.0096 -0.0481 0.0511 0.0153 -0.3573 -0.4550 4 C :s 0.0028 0.0067 -0.1897 0.1663 -0.2888 3.7095 2.1647 5 C :pz 0.0014 0.0606 0.6764 -0.5890 0.7451 0.1929 0.3569 6 C :pz -0.0119 -0.0733 -0.2146 0.2545 -0.1979 0.1205 0.4577 7 C :pz -0.0003 -0.0214 -0.2130 0.2023 -0.1071 1.5941 -1.6493 8 C :dxx 0.0007 -0.0007 -0.0047 0.0049 -0.0033 -0.0534 -0.0898 9 C :dyy 0.0007 -0.0007 -0.0047 0.0049 -0.0033 -0.0534 -0.0898 10 C :dzz -0.0007 0.0055 0.0354 -0.0239 0.0152 -0.0415 -0.0704 11 C :dxx -0.0009 -0.0024 0.0023 0.0023 0.0038 -0.3014 -0.5201 12 C :dyy -0.0009 -0.0024 0.0023 0.0023 0.0038 -0.3014 -0.5201 13 C :dzz -0.0026 -0.0065 0.0087 0.0177 0.0079 -0.1868 -0.6925 14 C :fxxz 0.0014 0.0042 0.0024 -0.0066 0.0078 -0.0081 -0.0335 15 C :fyyz 0.0014 0.0042 0.0024 -0.0066 0.0078 -0.0081 -0.0335 16 C :fzzz 0.0007 0.0047 0.0066 -0.0087 0.0086 0.0089 -0.0550 17 O :s 0.9939 -0.0237 -0.0784 0.0457 -0.0151 -0.0188 -0.0539 18 O :s -0.0114 -0.0210 0.7180 0.4415 0.2048 -0.2974 -0.0560 19 O :s 0.0118 0.0050 -0.0328 0.0049 -0.0044 0.2401 -0.0476 20 O :s 0.0051 0.0384 -0.3148 0.1910 0.0564 -3.5842 1.4157 21 O :pz -0.0181 -0.0258 -0.4671 1.0136 -0.1063 -0.1611 -0.1285 22 O :pz 0.0152 0.0109 0.1602 -0.1409 0.0449 0.0081 0.3251 23 O :pz 0.0047 0.0017 0.2093 -0.1776 0.0707 0.0816 0.3395 24 O :dxx 0.0002 -0.0001 -0.0005 0.0044 -0.0028 0.0230 -0.0033 25 O :dyy 0.0002 -0.0001 -0.0005 0.0044 -0.0028 0.0230 -0.0033 26 O :dzz 0.0028 0.0053 0.0194 -0.0172 0.0112 0.0206 0.0000 27 O :dxx 0.0025 0.0027 -0.0070 0.0053 -0.0023 0.2104 -0.0405 28 O :dyy 0.0025 0.0027 -0.0070 0.0053 -0.0023 0.2104 -0.0405 29 O :dzz 0.0015 0.0013 -0.0026 0.0061 0.0022 0.2159 -0.1498 30 O :fxxz -0.0003 0.0021 0.0000 -0.0023 0.0041 0.0021 -0.0124 31 O :fyyz -0.0003 0.0021 0.0000 -0.0023 0.0041 0.0021 -0.0124 Orbital 8 9 10 11 12 13 14 1 C :s 0.2452 0.0000 0.1623 0.3833 -0.2785 0.0000 -0.3742 2 C :s 1.1703 0.0000 0.8257 2.2105 -0.8957 0.0000 -1.0820 3 C :s 0.5999 0.0000 -1.1544 -1.2970 -1.8521 0.0000 -4.8068 4 C :s -1.7261 0.0000 3.0925 2.2497 -0.0030 0.0000 0.5706 5 C :pz 0.5060 0.0000 0.1553 -0.3408 -1.2123 0.0000 0.1140 6 C :pz -1.5497 0.0000 -0.6064 -0.6684 1.4533 0.0000 -1.1984 7 C :pz -0.7663 0.0000 1.8551 -0.4853 -0.6953 0.0000 -0.1950 8 C :dxx 0.0291 -0.0060 -0.0945 -0.2274 -0.1104 -0.0033 -0.1842 9 C :dyy 0.0291 0.0060 -0.0945 -0.2274 -0.1104 0.0033 -0.1842 10 C :dzz -0.0459 -0.0000 0.0005 -0.2331 -0.2055 -0.0000 -0.1113 11 C :dxx 0.3921 0.5090 -0.7358 -1.1078 -1.6118 0.3860 -1.6106 12 C :dyy 0.3921 -0.5090 -0.7358 -1.1078 -1.6118 -0.3860 -1.6106 13 C :dzz 0.0535 0.0000 0.4606 -2.0147 -0.3944 0.0000 -0.4972 14 C :fxxz 0.0832 0.0361 0.0271 -0.0294 -0.0432 0.0435 0.0931 15 C :fyyz 0.0832 -0.0361 0.0271 -0.0294 -0.0432 -0.0435 0.0931 16 C :fzzz 0.0286 -0.0000 0.1418 -0.0700 -0.0378 -0.0000 0.2835 17 O :s 0.1473 -0.0000 -0.0434 0.1360 -0.5168 -0.0000 -0.3331 18 O :s 0.3694 -0.0000 0.2572 0.4835 -1.9960 -0.0000 -1.3463 19 O :s 0.0789 -0.0000 0.3530 0.4843 -1.3320 -0.0000 -1.1688 20 O :s -0.1139 -0.0000 -4.9058 0.8779 12.6538 -0.0000 11.1161 21 O :pz -0.2302 0.0000 0.0282 0.0979 -0.2685 0.0000 -0.7093 22 O :pz -0.8321 0.0000 -0.3583 0.3983 -0.1228 0.0000 0.0379 23 O :pz 2.5191 0.0000 -1.0478 -0.0543 -3.0384 0.0000 -4.2522 24 O :dxx -0.0161 0.0144 0.0358 0.0348 -0.0829 0.0030 -0.0981 25 O :dyy -0.0161 -0.0144 0.0358 0.0348 -0.0829 -0.0030 -0.0981 26 O :dzz 0.0151 -0.0000 0.0587 0.0067 -0.0613 -0.0000 -0.0024 27 O :dxx 0.0304 -0.0148 0.3230 0.3730 -1.0854 -0.6440 -1.2176 28 O :dyy 0.0304 0.0148 0.3230 0.3730 -1.0854 0.6440 -1.2176 29 O :dzz -0.1657 0.0000 0.6716 0.2169 -1.0995 -0.0000 0.7303 30 O :fxxz 0.0600 0.0051 0.0182 -0.0292 0.0003 0.0262 -0.0455 31 O :fyyz 0.0600 -0.0051 0.0182 -0.0292 0.0003 -0.0262 -0.0455 32 O :fzzz 0.0806 -0.0000 -0.0127 0.0113 -0.0245 -0.0000 -0.1867 Orbital 15 1 C :s -0.4516 2 C :s -1.5944 3 C :s 1.4991 4 C :s -0.2526 5 C :pz -0.2205 6 C :pz 1.8441 7 C :pz -0.7463 8 C :dxx -0.1304 9 C :dyy -0.1304 10 C :dzz 0.4449 11 C :dxx 0.2485 12 C :dyy 0.2485 13 C :dzz -0.5924 14 C :fxxz -0.3579 15 C :fyyz -0.3579 16 C :fzzz -0.3943 17 O :s 0.1239 18 O :s 0.8493 19 O :s -0.3268 20 O :s 2.0117 21 O :pz -1.3730 22 O :pz 2.8459 23 O :pz 0.3560 24 O :dxx -0.0246 25 O :dyy -0.0246 26 O :dzz -0.0795 27 O :dxx -0.1548 28 O :dyy -0.1548 29 O :dzz -0.6467 30 O :fxxz -0.1425 31 O :fyyz -0.1425 32 O :fzzz -0.1155 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :px 0.7301 -0.2167 -0.3748 0.1064 -0.2416 -2.5899 -2.7737 2 C :px -0.1811 0.4433 -2.1775 -0.3995 -2.0959 7.0396 2.2978 3 C :px -0.2122 -1.5016 0.0247 -1.7173 -0.4299 0.6289 -0.0204 4 C :dxz 0.0643 0.0457 -0.1481 -0.1431 -0.1552 0.4960 0.2617 5 C :dxz 0.0466 -0.1342 -0.3154 -1.1906 -2.1681 1.0226 -0.9747 6 C :fxxx 0.0019 -0.0440 0.1230 -0.0065 0.0715 -0.4353 -0.2686 7 C :fxyy 0.0019 -0.0440 0.1230 -0.0065 0.0715 -0.4353 -0.2686 8 C :fxzz 0.0192 -0.0477 0.0602 -0.1291 -0.1153 -0.2170 -0.3514 9 O :px 0.8625 0.3777 0.1568 -0.5192 0.0463 -0.0500 0.9733 10 O :px -0.1213 -0.0896 0.1776 -0.0278 2.3894 -1.0824 -0.7492 11 O :px -0.1714 0.6662 1.7430 2.9122 1.4696 -1.7362 1.3447 12 O :dxz -0.0318 0.0040 0.0093 0.0094 -0.0168 0.1224 0.0341 13 O :dxz -0.0068 -0.0175 -0.2329 -0.3840 -0.2711 1.1546 -1.3056 14 O :fxxx 0.0011 0.0093 0.0082 0.0299 -0.1020 0.0242 0.1001 15 O :fxyy 0.0011 0.0093 0.0082 0.0299 -0.1020 0.0242 0.1001 16 O :fxzz 0.0085 0.0026 0.0516 0.0447 -0.0771 -0.1578 0.0271 Orbital 8 9 10 11 1 C :px -0.0000 -0.0438 0.5518 0.2690 2 C :px 0.0000 0.3253 6.1203 0.9457 3 C :px -0.0000 0.3520 -0.5353 -0.2087 4 C :dxz -0.0000 -0.2466 0.6526 -0.1297 5 C :dxz -0.0000 1.3232 0.8452 0.7628 6 C :fxxx -0.2023 -0.0430 -0.8709 0.1114 7 C :fxyy 0.6068 -0.0430 -0.8709 0.1114 8 C :fxzz -0.0000 0.9731 -0.3795 -0.2209 9 O :px 0.0000 1.0115 0.2223 4.2084 10 O :px 0.0000 -2.9365 -1.8269 -6.6964 11 O :px 0.0000 -0.8717 -0.9996 -1.3061 12 O :dxz -0.0000 0.1075 0.0243 0.0380 13 O :dxz -0.0000 -0.0894 0.7753 0.7293 14 O :fxxx -0.0052 0.0806 0.0406 0.3873 15 O :fxyy 0.0155 0.0806 0.0406 0.3873 16 O :fxzz 0.0000 0.1044 -0.0968 0.5198 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :py 0.7301 -0.2167 -0.3748 0.1064 -0.2416 -2.5899 -2.7737 2 C :py -0.1811 0.4433 -2.1775 -0.3995 -2.0959 7.0396 2.2978 3 C :py -0.2122 -1.5016 0.0247 -1.7173 -0.4299 0.6289 -0.0204 4 C :dyz 0.0643 0.0457 -0.1481 -0.1431 -0.1552 0.4960 0.2617 5 C :dyz 0.0466 -0.1342 -0.3154 -1.1906 -2.1681 1.0226 -0.9747 6 C :fxxy 0.0019 -0.0440 0.1230 -0.0065 0.0715 -0.4353 -0.2686 7 C :fyyy 0.0019 -0.0440 0.1230 -0.0065 0.0715 -0.4353 -0.2686 8 C :fyzz 0.0192 -0.0477 0.0602 -0.1291 -0.1153 -0.2170 -0.3514 9 O :py 0.8625 0.3777 0.1568 -0.5192 0.0463 -0.0500 0.9733 10 O :py -0.1213 -0.0896 0.1776 -0.0278 2.3894 -1.0824 -0.7492 11 O :py -0.1714 0.6662 1.7430 2.9122 1.4696 -1.7362 1.3447 12 O :dyz -0.0318 0.0040 0.0093 0.0094 -0.0168 0.1224 0.0341 13 O :dyz -0.0068 -0.0175 -0.2329 -0.3840 -0.2711 1.1546 -1.3056 14 O :fxxy 0.0011 0.0093 0.0082 0.0299 -0.1020 0.0242 0.1001 15 O :fyyy 0.0011 0.0093 0.0082 0.0299 -0.1020 0.0242 0.1001 16 O :fyzz 0.0085 0.0026 0.0516 0.0447 -0.0771 -0.1578 0.0271 Orbital 8 9 10 11 1 C :py 0.0000 -0.0438 0.5518 0.2690 2 C :py -0.0000 0.3253 6.1203 0.9457 3 C :py -0.0000 0.3520 -0.5353 -0.2087 4 C :dyz -0.0000 -0.2466 0.6526 -0.1297 5 C :dyz -0.0000 1.3232 0.8452 0.7628 6 C :fxxy 0.6068 -0.0430 -0.8709 0.1114 7 C :fyyy -0.2023 -0.0430 -0.8709 0.1114 8 C :fyzz 0.0000 0.9731 -0.3795 -0.2209 9 O :py 0.0000 1.0115 0.2223 4.2084 10 O :py 0.0000 -2.9365 -1.8269 -6.6964 11 O :py 0.0000 -0.8717 -0.9996 -1.3061 12 O :dyz -0.0000 0.1075 0.0243 0.0380 13 O :dyz -0.0000 -0.0894 0.7753 0.7293 14 O :fxxy 0.0155 0.0806 0.0406 0.3873 15 O :fyyy -0.0052 0.0806 0.0406 0.3873 16 O :fyzz 0.0000 0.1044 -0.0968 0.5198 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 C :dxy -0.0120 0.0065 0.8673 -0.8111 -0.2262 1.0964 2 C :dxy 1.0180 -0.7720 -0.6321 -0.2773 -0.3299 0.1761 3 C :fxyz 0.0723 -0.0870 -0.7144 -1.3263 -0.2264 0.9472 4 O :dxy 0.0288 -0.0061 0.0442 -0.0520 -1.0942 -0.4819 5 O :dxy -0.0296 1.2881 0.3332 1.3085 0.9746 -0.8566 6 O :fxyz 0.0102 -0.0524 -0.1416 -0.0897 -0.5256 1.3742 Total CPU time used in SIRIUS : 0.44 seconds Total wall time used in SIRIUS : 0.09 seconds Date and time (Linux) : Wed Oct 9 15:11:23 2019 Host name : nazare064.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -20.6422 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.2650 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 : -111.6729327697656800 Iter. 1: Coupled cluster CC2 energy : -111.6729151271723595 Iter. 2: Coupled cluster CC2 energy : -111.6741225154164141 Iter. 3: Coupled cluster CC2 energy : -111.6742210373771655 Iter. 4: Coupled cluster CC2 energy : -111.6741855461953179 Iter. 5: Coupled cluster CC2 energy : -111.6741866656156930 Iter. 6: Coupled cluster CC2 energy : -111.6741873337843884 Iter. 7: Coupled cluster CC2 energy : -111.6741873076781957 Iter. 8: Coupled cluster CC2 energy : -111.6741872934081243 Iter. 9: Coupled cluster CC2 energy : -111.6741872953161732 CC2 energy converged to within 0.10D-07 is -111.674187295316 Final 2-norm of the CC vector function: 1.60562469D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -111.3704908199 Total MP2 energy: -111.6729327698 Total CC2 energy: -111.6741872953 +--------------------------------------------+ ! 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. 55 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 28 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4763440534 12.9619810537 2 0.5701320391 15.5140819667 3 0.7046283809 19.1739135969 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -111.197843241896123 @@ 1 2 -111.104055256204148 @@ 1 3 -110.969558914453202 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1083 % Double Excitation Contribution : 2.8917 % ||T1||/||T2|| : 5.7950 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 | | 0.979162 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.062749 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.071471 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.054974 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.054974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.197087 Printed all double excitations greater than 0.034010 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0658 % Double Excitation Contribution : 1.9342 % ||T1||/||T2|| : 7.1204 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.976038 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.029060 | | 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.086626 | | 2 1 2 1 | 2 2 1 3 | 83 56 | 3459 | -0.029547 | | 3 1 3 1 | 2 2 1 3 | 98 56 | 4809 | -0.029547 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.198056 Printed all double excitations greater than 0.027815 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.1739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0732 % Double Excitation Contribution : 3.9268 % ||T1||/||T2|| : 4.9463 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.962598 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.064348 | | 1 1 1 1 | 3 1 2 2 | 30 28 | 463 | -0.056139 | | 2 1 2 1 | 1 1 1 2 | 82 28 | 3349 | 0.056467 | | 2 1 2 1 | 3 1 1 2 | 84 28 | 3514 | -0.055821 | | 3 1 3 1 | 1 1 1 2 | 97 28 | 4684 | 0.056467 | | 3 1 3 1 | 3 1 1 2 | 99 28 | 4879 | -0.055821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.196034 Printed all double excitations greater than 0.039633 -------------------------- 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. 55 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 28 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4477222622 12.1831424950 2 0.4981168339 13.5544485474 3 0.6696389661 18.2218031886 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -111.226465033154170 @@ 1 2 -111.176070461462416 @@ 1 3 -111.004548329214245 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.1831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3386 % Double Excitation Contribution (+/-): 0.1616 % / 0.4998 % ||T1||/||T2|| : 12.2556 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 | | 0.931013 | | 1 1 | 2 3 | 56 | | 0.326166 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.028114 | | 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | -0.016592 | | 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | -0.017109 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (+) 3458 | -0.016580 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.024353 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (+) 4808 | -0.016580 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.024353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.199338 Printed all double excitations greater than 0.016265 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5271 % Double Excitation Contribution (+/-): 0.0982 % / 0.3747 % ||T1||/||T2|| : 14.5077 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 | | -0.330784 | | 1 1 | 2 3 | 56 | | 0.932400 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.032168 | | 1 1 1 1 | 6 2 3 3 | 60 56 | (-) 1826 | -0.018990 | | 2 1 2 1 | 2 2 1 3 | 83 56 | (-) 3459 | -0.014091 | | 3 1 3 1 | 2 2 1 3 | 98 56 | (-) 4809 | -0.014091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.199527 Printed all double excitations greater than 0.013753 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8047 % Double Excitation Contribution (+/-): 0.4073 % / 0.7880 % ||T1||/||T2|| : 9.0919 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.968868 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 30 28 | (-) 463 | -0.026952 | | 2 1 2 1 | 1 1 1 2 | 82 28 | (+) 3349 | 0.023394 | | 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.027132 | | 2 1 2 1 | 3 1 1 2 | 84 28 | (+) 3514 | -0.023308 | | 2 1 2 1 | 3 1 1 2 | 84 28 | (-) 3514 | -0.026834 | | 3 1 3 1 | 1 1 1 2 | 97 28 | (+) 4684 | 0.023394 | | 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.027132 | | 3 1 3 1 | 3 1 1 2 | 99 28 | (+) 4879 | -0.023308 | | 3 1 3 1 | 3 1 1 2 | 99 28 | (-) 4879 | -0.026834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.198801 Printed all double excitations greater than 0.021866 ******************************************************************************* -------------------------- 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. 32 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 0.4470872867 12.1658639351 2 0.6320995955 17.2003049513 3 0.6832002518 18.5908245447 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -111.227100008567291 @@ 2 2 -111.042087699846221 @@ 2 3 -110.990987043491330 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.1659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8857 % Double Excitation Contribution : 3.1143 % ||T1||/||T2|| : 5.5776 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 | | 0.977913 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.071162 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.091464 | | 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.035727 | | 1 1 2 1 | 14 17 1 2 | 59 44 | 3413 | -0.040876 | | 4 1 3 1 | 2 17 1 2 | 74 44 | 3428 | -0.040544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.196861 Printed all double excitations greater than 0.035295 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7976 % Double Excitation Contribution : 2.2024 % ||T1||/||T2|| : 6.6637 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 32 | | 0.968036 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.030254 | | 2 1 1 1 | 14 19 1 2 | 14 46 | 3524 | -0.050954 | | 2 1 1 1 | 14 19 2 2 | 29 46 | 3539 | -0.038613 | | 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | 0.036196 | | 1 1 2 1 | 23 18 1 2 | 68 45 | 3500 | -0.033994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.197785 Printed all double excitations greater than 0.029681 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9257 % Double Excitation Contribution : 4.0743 % ||T1||/||T2|| : 4.8522 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 | | 0.948068 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.069150 | | 2 1 1 1 | 3 23 3 1 | 33 23 | 1749 | -0.057356 | | 1 1 2 1 | 10 22 1 1 | 55 22 | 1693 | -0.057673 | | 1 1 2 1 | 12 22 1 1 | 57 22 | 1695 | -0.046823 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.058879 | | 1 1 2 1 | 3 23 1 1 | 48 23 | 1764 | -0.055785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.195883 Printed all double excitations greater than 0.040370 ******************************************************************************* -------------------------- 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. 32 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 0.3849603240 10.4753032807 2 0.5754205195 15.6579888395 3 0.6619582461 18.0128001660 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -111.289226971362865 @@ 2 2 -111.098766775776639 @@ 2 3 -111.012229049202517 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5101 % Double Excitation Contribution (+/-): 0.1009 % / 0.3890 % ||T1||/||T2|| : 14.2515 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 | | 0.932180 | | 2 1 | 2 3 | 32 | | 0.291971 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.016894 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.026901 | | 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.015982 | | 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | 0.017642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.199509 Printed all double excitations greater than 0.013999 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3870 % Double Excitation Contribution (+/-): 0.1418 % / 0.4712 % ||T1||/||T2|| : 12.7336 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 | | -0.322800 | | 2 1 | 2 3 | 32 | | 0.911437 | | 2 1 | 3 3 | 33 | | -0.218334 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 19 2 2 | 29 46 | (-) 3539 | 0.016872 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | -0.023946 | | 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.021432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.199386 Printed all double excitations greater than 0.015658 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6758 % Double Excitation Contribution (+/-): 0.4003 % / 0.9239 % ||T1||/||T2|| : 8.6323 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 | | 0.925008 | | 2 1 | 2 2 | 17 | | 0.278377 | | 2 1 | 3 2 | 18 | | -0.203490 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.025180 | | 2 1 1 1 | 3 23 3 1 | 33 23 | (+) 1749 | -0.024413 | | 2 1 1 1 | 3 23 3 1 | 33 23 | (-) 1749 | 0.026221 | | 1 1 2 1 | 10 22 1 1 | 55 22 | (-) 1693 | 0.027893 | | 1 1 2 1 | 12 22 1 1 | 57 22 | (-) 1695 | 0.023107 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | 0.023473 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.027788 | | 1 1 2 1 | 3 23 1 1 | 48 23 | (+) 1764 | -0.023598 | | 1 1 2 1 | 3 23 1 1 | 48 23 | (-) 1764 | 0.026522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.198671 Printed all double excitations greater than 0.023015 ******************************************************************************* -------------------------- 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. 32 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 0.4470872867 12.1658639351 2 0.6320995955 17.2003049513 3 0.6832002518 18.5908245447 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -111.227100008567277 @@ 3 2 -111.042087699846249 @@ 3 3 -110.990987043491316 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.1659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8857 % Double Excitation Contribution : 3.1143 % ||T1||/||T2|| : 5.5776 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 | | 0.977913 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.071162 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.091464 | | 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.035727 | | 1 1 3 1 | 8 17 1 2 | 59 44 | 3413 | -0.040544 | | 1 1 3 1 | 23 17 1 2 | 74 44 | 3428 | -0.040876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.196861 Printed all double excitations greater than 0.035295 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7976 % Double Excitation Contribution : 2.2024 % ||T1||/||T2|| : 6.6637 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 32 | | 0.968036 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.030254 | | 3 1 1 1 | 14 19 1 2 | 14 46 | 3524 | -0.038613 | | 3 1 1 1 | 14 19 2 2 | 29 46 | 3539 | -0.050954 | | 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | 0.036196 | | 1 1 3 1 | 17 18 1 2 | 68 45 | 3500 | -0.033994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.197785 Printed all double excitations greater than 0.029681 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9257 % Double Excitation Contribution : 4.0743 % ||T1||/||T2|| : 4.8522 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 | | 0.948068 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.058879 | | 3 1 1 1 | 3 23 3 1 | 33 23 | 1749 | -0.055785 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.069150 | | 4 1 2 1 | 3 23 1 1 | 48 23 | 1764 | -0.057356 | | 1 1 3 1 | 4 22 1 1 | 55 22 | 1693 | -0.057673 | | 1 1 3 1 | 6 22 1 1 | 57 22 | 1695 | -0.046823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.195883 Printed all double excitations greater than 0.040370 ******************************************************************************* -------------------------- 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. 32 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 0.3849603240 10.4753032807 2 0.5754205195 15.6579888395 3 0.6619582461 18.0128001660 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -111.289226971362865 @@ 3 2 -111.098766775776639 @@ 3 3 -111.012229049202503 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5101 % Double Excitation Contribution (+/-): 0.1009 % / 0.3890 % ||T1||/||T2|| : 14.2515 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 | | 0.932180 | | 3 1 | 2 3 | 32 | | 0.291971 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.016894 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.026901 | | 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | 0.017642 | | 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.015982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.199509 Printed all double excitations greater than 0.013999 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3870 % Double Excitation Contribution (+/-): 0.1418 % / 0.4712 % ||T1||/||T2|| : 12.7336 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 | | -0.322800 | | 3 1 | 2 3 | 32 | | 0.911437 | | 3 1 | 3 3 | 33 | | -0.218334 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 19 1 2 | 14 46 | (-) 3524 | 0.016872 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | -0.023946 | | 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.021432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.199386 Printed all double excitations greater than 0.015658 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6758 % Double Excitation Contribution (+/-): 0.4003 % / 0.9239 % ||T1||/||T2|| : 8.6323 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 | | 0.925008 | | 3 1 | 2 2 | 17 | | 0.278377 | | 3 1 | 3 2 | 18 | | -0.203490 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.027788 | | 3 1 1 1 | 3 23 3 1 | 33 23 | (-) 1749 | 0.026522 | | 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.025180 | | 4 1 2 1 | 3 23 1 1 | 48 23 | (+) 1764 | -0.024413 | | 4 1 2 1 | 3 23 1 1 | 48 23 | (-) 1764 | 0.026221 | | 1 1 3 1 | 4 22 1 1 | 55 22 | (-) 1693 | 0.027893 | | 1 1 3 1 | 6 22 1 1 | 57 22 | (-) 1695 | 0.023107 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | -0.023473 | | 3 2 2 1 | 12 15 1 2 | 30 30 | (+) 10080 | 0.023598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.198671 Printed all double excitations greater than 0.023015 ******************************************************************************* -------------------------- 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. 34 Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 13 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8291549007 22.5624525737 2 0.8304646174 22.5980917768 3 0.9173253209 24.9616917534 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -110.845032394573806 @@ 4 2 -110.843722677919800 @@ 4 3 -110.756861974384549 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.5625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9950 % Double Excitation Contribution : 3.0050 % ||T1||/||T2|| : 5.6814 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 | | 0.659293 | | 3 2 | 1 1 | 19 | | -0.659293 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 24 1 3 | 23 78 | 9803 | 0.038146 | | 2 1 3 1 | 5 16 1 2 | 38 43 | 8138 | -0.038146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9339 Printed all single excitations greater than 0.196972 Printed all double excitations greater than 0.034670 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.5981 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6861 % Double Excitation Contribution : 3.3139 % ||T1||/||T2|| : 5.4015 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 | | 0.665008 | | 3 2 | 1 1 | 19 | | 0.665008 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.039767 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.036491 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.039767 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.036491 | | 3 1 2 1 | 5 24 1 3 | 23 78 | 9803 | 0.038977 | | 2 1 3 1 | 5 16 1 2 | 38 43 | 8138 | 0.038977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9452 Printed all single excitations greater than 0.196658 Printed all double excitations greater than 0.036408 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.9617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9562 % Double Excitation Contribution : 3.0438 % ||T1||/||T2|| : 5.6439 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.980521 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.080097 | | 2 1 3 1 | 10 2 1 2 | 43 29 | 7471 | 0.053315 | | 2 1 3 1 | 11 2 1 2 | 44 29 | 7472 | 0.041508 | | 2 1 3 1 | 14 2 1 2 | 47 29 | 7475 | -0.049114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.196933 Printed all double excitations greater than 0.034893 ******************************************************************************* -------------------------- 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. 34 Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 13 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8040084795 21.8781836442 2 0.8290594204 22.5598544204 3 0.8905618389 24.2334203614 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -110.870178815799804 @@ 4 2 -110.845127874952780 @@ 4 3 -110.783625456401595 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.8782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1421 % Double Excitation Contribution (+/-): 0.2544 % / 0.6035 % ||T1||/||T2|| : 10.7499 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 | | 0.624531 | | 2 3 | 2 1 | 35 | | 0.202378 | | 3 2 | 1 1 | 19 | | 0.624531 | | 3 2 | 2 1 | 20 | | 0.202378 | | 4 1 | 1 3 | 13 | | 0.264305 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 1 | 17 1 | (-) 17 | -0.005118 | | 3 2 1 1 | 5 1 2 1 | 20 1 | (-) 20 | -0.003961 | | 3 2 1 1 | 3 1 3 1 | 33 1 | (-) 33 | 0.004342 | | 3 2 1 1 | 1 2 1 2 | 1 17 | (-) 1249 | 0.005118 | | 3 2 1 1 | 1 5 1 2 | 1 20 | (-) 1483 | 0.003961 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.004828 | | 3 2 1 1 | 3 1 3 3 | 33 31 | (-) 2373 | -0.004573 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.004828 | | 3 2 1 1 | 1 3 1 3 | 1 33 | (-) 2497 | -0.004342 | | 3 2 1 1 | 1 3 3 3 | 31 33 | (-) 2527 | 0.004573 | | 4 2 2 1 | 4 1 1 1 | 49 1 | (-) 49 | -0.004660 | | 4 2 2 1 | 1 1 1 3 | 46 31 | (-) 2386 | 0.004017 | | 4 2 2 1 | 4 1 1 3 | 49 31 | (-) 2389 | -0.003737 | | 1 2 3 1 | 2 1 1 1 | 53 1 | (-) 53 | 0.004949 | | 1 2 3 1 | 22 1 1 1 | 73 1 | (-) 73 | -0.005204 | | 1 2 3 1 | 23 1 1 1 | 74 1 | (-) 74 | -0.005717 | | 1 2 3 1 | 22 1 1 3 | 73 31 | (-) 2413 | 0.004862 | | 1 2 3 1 | 22 2 1 3 | 73 32 | (+) 2491 | 0.004441 | | 3 1 1 2 | 1 1 1 1 | 1 46 | (-) 3511 | 0.005204 | | 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 3541 | -0.004862 | | 3 1 1 2 | 2 1 3 1 | 32 46 | (+) 3542 | 0.004441 | | 3 1 1 2 | 1 2 1 1 | 1 47 | (-) 3589 | 0.005717 | | 3 1 1 2 | 1 7 3 1 | 31 52 | (-) 4009 | -0.004017 | | 3 1 1 2 | 1 10 1 1 | 1 55 | (-) 4213 | -0.004660 | | 3 1 1 2 | 1 10 3 1 | 31 55 | (-) 4243 | -0.003737 | | 3 1 1 2 | 1 14 1 1 | 1 59 | (-) 4525 | 0.004949 | | 4 1 1 1 | 4 16 2 2 | 10 43 | (+) 8110 | -0.009563 | | 4 1 1 1 | 4 16 2 2 | 10 43 | (-) 8110 | 0.009999 | | 4 1 1 1 | 6 16 2 2 | 12 43 | (+) 8112 | -0.011913 | | 4 1 1 1 | 6 16 2 2 | 12 43 | (-) 8112 | 0.013550 | | 4 1 1 1 | 6 16 3 2 | 18 43 | (-) 8118 | 0.004132 | | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.014901 | | 4 1 1 1 | 6 17 3 2 | 18 44 | (-) 8166 | 0.013983 | | 4 1 1 1 | 3 24 1 3 | 3 78 | (-) 9783 | 0.004132 | | 4 1 1 1 | 4 24 1 3 | 4 78 | (+) 9784 | -0.003803 | | 4 1 1 1 | 4 24 1 3 | 4 78 | (-) 9784 | 0.003712 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.013332 | | 4 1 1 1 | 3 25 1 3 | 3 79 | (-) 9831 | 0.012057 | | 4 1 1 1 | 4 25 1 3 | 4 79 | (-) 9832 | -0.004834 | | 4 1 1 1 | 5 25 1 3 | 5 79 | (-) 9833 | 0.005280 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.014901 | | 4 1 1 1 | 6 25 3 3 | 18 79 | (-) 9846 | 0.013983 | | 4 1 1 1 | 4 27 3 3 | 16 81 | (+) 9940 | 0.004193 | | 3 1 2 1 | 5 3 1 2 | 23 30 | (-) 7499 | 0.004231 | | 3 1 2 1 | 1 16 1 2 | 19 43 | (+) 8119 | -0.003803 | | 3 1 2 1 | 1 16 1 2 | 19 43 | (-) 8119 | 0.003712 | | 3 1 2 1 | 1 17 1 2 | 19 44 | (-) 8167 | -0.004869 | | 3 1 2 1 | 2 17 1 2 | 20 44 | (-) 8168 | 0.005252 | | 3 1 2 1 | 3 17 1 2 | 21 44 | (-) 8169 | -0.004917 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | -0.013332 | | 3 1 2 1 | 14 17 1 2 | 32 44 | (+) 8180 | -0.004193 | | 3 1 2 1 | 15 17 1 2 | 33 44 | (+) 8181 | -0.011672 | | 3 1 2 1 | 15 17 1 2 | 33 44 | (-) 8181 | 0.012057 | | 3 1 2 1 | 15 19 1 2 | 33 46 | (-) 8277 | 0.003764 | | 3 1 2 1 | 2 21 1 2 | 20 48 | (-) 8360 | -0.003940 | | 3 1 2 1 | 2 23 1 3 | 20 77 | (+) 9752 | 0.006075 | | 3 1 2 1 | 2 23 1 3 | 20 77 | (-) 9752 | -0.005950 | | 3 1 2 1 | 7 23 1 3 | 25 77 | (+) 9757 | 0.004154 | | 3 1 2 1 | 5 24 1 3 | 23 78 | (+) 9803 | 0.012553 | | 3 1 2 1 | 5 24 1 3 | 23 78 | (-) 9803 | -0.017200 | | 3 1 2 1 | 7 24 1 3 | 25 78 | (-) 9805 | -0.004837 | | 3 1 2 1 | 8 24 1 3 | 26 78 | (+) 9806 | 0.006541 | | 3 1 2 1 | 8 24 1 3 | 26 78 | (-) 9806 | -0.006315 | | 3 1 2 1 | 9 24 1 3 | 27 78 | (+) 9807 | -0.007413 | | 3 1 2 1 | 9 24 1 3 | 27 78 | (-) 9807 | 0.008862 | | 3 1 2 1 | 10 24 1 3 | 28 78 | (-) 9808 | 0.004267 | | 3 1 2 1 | 13 24 1 3 | 31 78 | (-) 9811 | -0.004689 | | 3 1 2 1 | 1 25 1 3 | 19 79 | (-) 9847 | -0.004869 | | 3 1 2 1 | 2 25 1 3 | 20 79 | (-) 9848 | 0.005252 | | 3 1 2 1 | 3 25 1 3 | 21 79 | (-) 9849 | -0.004917 | | 3 1 2 1 | 15 27 1 3 | 33 81 | (-) 9957 | 0.003764 | | 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | -0.004640 | | 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | -0.005433 | | 2 1 3 1 | 5 3 1 2 | 38 30 | (-) 7514 | 0.004231 | | 2 1 3 1 | 2 15 1 2 | 35 42 | (+) 8087 | 0.006075 | | 2 1 3 1 | 2 15 1 2 | 35 42 | (-) 8087 | -0.005950 | | 2 1 3 1 | 7 15 1 2 | 40 42 | (+) 8092 | 0.004154 | | 2 1 3 1 | 5 16 1 2 | 38 43 | (+) 8138 | 0.012553 | | 2 1 3 1 | 5 16 1 2 | 38 43 | (-) 8138 | -0.017200 | | 2 1 3 1 | 7 16 1 2 | 40 43 | (-) 8140 | 0.004837 | | 2 1 3 1 | 8 16 1 2 | 41 43 | (+) 8141 | 0.006541 | | 2 1 3 1 | 8 16 1 2 | 41 43 | (-) 8141 | -0.006315 | | 2 1 3 1 | 9 16 1 2 | 42 43 | (+) 8142 | -0.007413 | | 2 1 3 1 | 9 16 1 2 | 42 43 | (-) 8142 | 0.008862 | | 2 1 3 1 | 10 16 1 2 | 43 43 | (-) 8143 | 0.004267 | | 2 1 3 1 | 13 16 1 2 | 46 43 | (-) 8146 | -0.004689 | | 2 1 3 1 | 1 17 1 2 | 34 44 | (+) 8182 | 0.007108 | | 2 1 3 1 | 1 17 1 2 | 34 44 | (-) 8182 | -0.004834 | | 2 1 3 1 | 2 17 1 2 | 35 44 | (+) 8183 | -0.003823 | | 2 1 3 1 | 2 17 1 2 | 35 44 | (-) 8183 | 0.005280 | | 2 1 3 1 | 10 23 1 3 | 43 77 | (+) 9775 | -0.009563 | | 2 1 3 1 | 10 23 1 3 | 43 77 | (-) 9775 | 0.009999 | | 2 1 3 1 | 12 23 1 3 | 45 77 | (+) 9777 | -0.011913 | | 2 1 3 1 | 12 23 1 3 | 45 77 | (-) 9777 | 0.013550 | | 4 2 1 2 | 5 2 1 1 | 5 83 | (-) 10025 | -0.003940 | | 4 2 1 2 | 1 7 3 1 | 13 88 | (+) 10273 | 0.003823 | | 3 2 2 2 | 13 2 1 1 | 31 83 | (+) 10051 | 0.011672 | | 2 2 3 2 | 13 4 1 1 | 46 85 | (+) 10162 | -0.007108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.199140 Printed all double excitations greater than 0.003705 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.5599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8894 % Double Excitation Contribution (+/-): 0.3085 % / 0.8021 % ||T1||/||T2|| : 9.4360 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 | | -0.665402 | | 3 2 | 1 1 | 19 | | 0.665402 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.006535 | | 3 2 1 1 | 2 1 2 1 | 17 1 | (-) 17 | -0.005931 | | 3 2 1 1 | 5 1 2 1 | 20 1 | (-) 20 | -0.004289 | | 3 2 1 1 | 1 1 3 1 | 31 1 | (-) 31 | -0.005402 | | 3 2 1 1 | 3 1 3 1 | 33 1 | (-) 33 | 0.004949 | | 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 1186 | -0.006705 | | 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 1187 | -0.005080 | | 3 2 1 1 | 1 2 1 2 | 1 17 | (-) 1249 | -0.005931 | | 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1264 | -0.005080 | | 3 2 1 1 | 1 5 1 2 | 1 20 | (-) 1483 | -0.004289 | | 3 2 1 1 | 1 1 1 3 | 1 31 | (+) 2341 | -0.007658 | | 3 2 1 1 | 1 1 1 3 | 1 31 | (-) 2341 | -0.005402 | | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.017439 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.010111 | | 3 2 1 1 | 3 1 3 3 | 33 31 | (-) 2373 | -0.007500 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.010111 | | 3 2 1 1 | 1 3 1 3 | 1 33 | (-) 2497 | 0.004949 | | 3 2 1 1 | 1 3 3 3 | 31 33 | (-) 2527 | -0.007500 | | 4 2 2 1 | 4 1 1 1 | 49 1 | (-) 49 | -0.005088 | | 4 2 2 1 | 1 1 1 3 | 46 31 | (-) 2386 | 0.005144 | | 1 2 3 1 | 2 1 1 1 | 53 1 | (-) 53 | 0.005385 | | 1 2 3 1 | 22 1 1 1 | 73 1 | (-) 73 | -0.005088 | | 1 2 3 1 | 23 1 1 1 | 74 1 | (-) 74 | -0.005385 | | 3 1 1 2 | 1 1 1 1 | 1 46 | (-) 3511 | -0.005088 | | 3 1 1 2 | 1 2 1 1 | 1 47 | (-) 3589 | -0.005385 | | 3 1 1 2 | 1 7 3 1 | 31 52 | (-) 4009 | 0.005144 | | 3 1 1 2 | 1 10 1 1 | 1 55 | (-) 4213 | 0.005088 | | 3 1 1 2 | 1 14 1 1 | 1 59 | (-) 4525 | -0.005385 | | 4 1 2 2 | 4 10 1 1 | 49 55 | (-) 4261 | 0.005703 | | 1 1 3 2 | 22 1 1 1 | 73 46 | (-) 3583 | -0.005703 | | 4 1 1 1 | 4 16 2 2 | 10 43 | (+) 8110 | -0.010617 | | 4 1 1 1 | 4 16 2 2 | 10 43 | (-) 8110 | 0.011138 | | 4 1 1 1 | 6 16 2 2 | 12 43 | (+) 8112 | -0.013144 | | 4 1 1 1 | 6 16 2 2 | 12 43 | (-) 8112 | 0.014948 | | 4 1 1 1 | 6 16 3 2 | 18 43 | (-) 8118 | 0.004504 | | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.018892 | | 4 1 1 1 | 6 17 3 2 | 18 44 | (-) 8166 | 0.015713 | | 4 1 1 1 | 3 24 1 3 | 3 78 | (-) 9783 | -0.004504 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.015583 | | 4 1 1 1 | 3 25 1 3 | 3 79 | (-) 9831 | -0.012985 | | 4 1 1 1 | 4 25 1 3 | 4 79 | (-) 9832 | 0.004928 | | 4 1 1 1 | 5 25 1 3 | 5 79 | (-) 9833 | -0.006145 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.018892 | | 4 1 1 1 | 6 25 3 3 | 18 79 | (-) 9846 | -0.015713 | | 3 1 2 1 | 4 3 1 2 | 22 30 | (-) 7498 | 0.005204 | | 3 1 2 1 | 1 17 1 2 | 19 44 | (-) 8167 | -0.005453 | | 3 1 2 1 | 2 17 1 2 | 20 44 | (-) 8168 | 0.005720 | | 3 1 2 1 | 3 17 1 2 | 21 44 | (-) 8169 | -0.005335 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | -0.015583 | | 3 1 2 1 | 15 17 1 2 | 33 44 | (+) 8181 | -0.013586 | | 3 1 2 1 | 15 17 1 2 | 33 44 | (-) 8181 | 0.012985 | | 3 1 2 1 | 2 21 1 2 | 20 48 | (-) 8360 | -0.004382 | | 3 1 2 1 | 2 23 1 3 | 20 77 | (+) 9752 | -0.006624 | | 3 1 2 1 | 2 23 1 3 | 20 77 | (-) 9752 | 0.006501 | | 3 1 2 1 | 7 23 1 3 | 25 77 | (+) 9757 | -0.004485 | | 3 1 2 1 | 5 24 1 3 | 23 78 | (+) 9803 | -0.013350 | | 3 1 2 1 | 5 24 1 3 | 23 78 | (-) 9803 | 0.019238 | | 3 1 2 1 | 7 24 1 3 | 25 78 | (-) 9805 | 0.005204 | | 3 1 2 1 | 8 24 1 3 | 26 78 | (+) 9806 | -0.006476 | | 3 1 2 1 | 8 24 1 3 | 26 78 | (-) 9806 | 0.006619 | | 3 1 2 1 | 9 24 1 3 | 27 78 | (+) 9807 | 0.008026 | | 3 1 2 1 | 9 24 1 3 | 27 78 | (-) 9807 | -0.009831 | | 3 1 2 1 | 10 24 1 3 | 28 78 | (-) 9808 | -0.004840 | | 3 1 2 1 | 13 24 1 3 | 31 78 | (-) 9811 | 0.005095 | | 3 1 2 1 | 1 25 1 3 | 19 79 | (-) 9847 | 0.005453 | | 3 1 2 1 | 2 25 1 3 | 20 79 | (-) 9848 | -0.005720 | | 3 1 2 1 | 3 25 1 3 | 21 79 | (-) 9849 | 0.005335 | | 2 1 3 1 | 4 3 1 2 | 37 30 | (-) 7513 | -0.005204 | | 2 1 3 1 | 2 15 1 2 | 35 42 | (+) 8087 | 0.006624 | | 2 1 3 1 | 2 15 1 2 | 35 42 | (-) 8087 | -0.006501 | | 2 1 3 1 | 7 15 1 2 | 40 42 | (+) 8092 | 0.004485 | | 2 1 3 1 | 5 16 1 2 | 38 43 | (+) 8138 | 0.013350 | | 2 1 3 1 | 5 16 1 2 | 38 43 | (-) 8138 | -0.019238 | | 2 1 3 1 | 7 16 1 2 | 40 43 | (-) 8140 | 0.005204 | | 2 1 3 1 | 8 16 1 2 | 41 43 | (+) 8141 | 0.006476 | | 2 1 3 1 | 8 16 1 2 | 41 43 | (-) 8141 | -0.006619 | | 2 1 3 1 | 9 16 1 2 | 42 43 | (+) 8142 | -0.008026 | | 2 1 3 1 | 9 16 1 2 | 42 43 | (-) 8142 | 0.009831 | | 2 1 3 1 | 10 16 1 2 | 43 43 | (-) 8143 | 0.004840 | | 2 1 3 1 | 13 16 1 2 | 46 43 | (-) 8146 | -0.005095 | | 2 1 3 1 | 1 17 1 2 | 34 44 | (+) 8182 | 0.008321 | | 2 1 3 1 | 1 17 1 2 | 34 44 | (-) 8182 | -0.004928 | | 2 1 3 1 | 2 17 1 2 | 35 44 | (+) 8183 | -0.004446 | | 2 1 3 1 | 2 17 1 2 | 35 44 | (-) 8183 | 0.006145 | | 2 1 3 1 | 10 23 1 3 | 43 77 | (+) 9775 | 0.010617 | | 2 1 3 1 | 10 23 1 3 | 43 77 | (-) 9775 | -0.011138 | | 2 1 3 1 | 12 23 1 3 | 45 77 | (+) 9777 | 0.013144 | | 2 1 3 1 | 12 23 1 3 | 45 77 | (-) 9777 | -0.014948 | | 4 2 1 2 | 5 2 1 1 | 5 83 | (-) 10025 | 0.004382 | | 4 2 1 2 | 1 7 3 1 | 13 88 | (+) 10273 | -0.004446 | | 3 2 2 2 | 13 2 1 1 | 31 83 | (+) 10051 | -0.013586 | | 2 2 3 2 | 13 4 1 1 | 46 85 | (+) 10162 | 0.008321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9451 Printed all single excitations greater than 0.198886 Printed all double excitations greater than 0.004215 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4475 % Double Excitation Contribution (+/-): 0.1108 % / 0.4417 % ||T1||/||T2|| : 13.4160 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.959176 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | -0.018319 | | 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | -0.021321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.199447 Printed all double excitations greater than 0.014866 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 : -111.6741872953161732 Iter. 1: Coupled cluster CCSD energy : -111.6811357915787539 Iter. 2: Coupled cluster CCSD energy : -111.6851839215500064 Iter. 3: Coupled cluster CCSD energy : -111.6850862753630196 Iter. 4: Coupled cluster CCSD energy : -111.6850722616672584 Iter. 5: Coupled cluster CCSD energy : -111.6850767926315058 Iter. 6: Coupled cluster CCSD energy : -111.6850758452236221 Iter. 7: Coupled cluster CCSD energy : -111.6850758802141570 Iter. 8: Coupled cluster CCSD energy : -111.6850758837668423 CCSD energy converged to within 0.10D-07 is -111.685075883767 Final 2-norm of the CC vector function: 1.42629064D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -111.3704908199 Total RSTAR energy: -111.6741872953 Total CCSD energy: -111.6850758838 +--------------------------------------------+ ! 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 0.4743462716 12.9076186454 2 0.5650300747 15.3752504531 3 0.7098127263 19.3149868113 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -111.210729612155617 @@ 1 2 -111.120045809058738 @@ 1 3 -110.975263157508422 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9076 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9366 % Double Excitation Contribution : 4.0634 % ||T1||/||T2|| : 4.8590 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 | | 0.973134 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.067388 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.088955 | | 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | -0.045271 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.061261 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.061261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.195894 Printed all double excitations greater than 0.040316 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7107 % Double Excitation Contribution : 3.2893 % ||T1||/||T2|| : 5.4223 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.969345 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.045481 | | 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.116770 | | 1 1 1 1 | 6 2 3 3 | 60 56 | 1826 | -0.041989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.196683 Printed all double excitations greater than 0.036273 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7912 % Double Excitation Contribution : 4.2088 % ||T1||/||T2|| : 4.7707 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.959278 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.060666 | | 1 1 1 1 | 3 1 2 2 | 30 28 | 463 | -0.059936 | | 1 1 1 1 | 2 1 3 2 | 56 28 | 1568 | 0.046124 | | 2 1 2 1 | 1 1 1 2 | 82 28 | 3349 | 0.049373 | | 2 1 2 1 | 3 1 1 2 | 84 28 | 3514 | -0.052484 | | 3 1 3 1 | 1 1 1 2 | 97 28 | 4684 | 0.049373 | | 3 1 3 1 | 3 1 1 2 | 99 28 | 4879 | -0.052484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.195746 Printed all double excitations greater than 0.041031 -------------------------- 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 0.4470289600 12.1642767843 2 0.4975261427 13.5383750231 3 0.6723034954 18.2943087189 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -111.238046923739219 @@ 1 2 -111.187549741082805 @@ 1 3 -111.012772388371133 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.1643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1160 % Double Excitation Contribution (+/-): 0.1582 % / 0.7258 % ||T1||/||T2|| : 10.5887 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 | | 0.935887 | | 1 1 | 2 3 | 56 | | 0.308500 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.034551 | | 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | -0.020646 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.028447 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.028447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.199114 Printed all double excitations greater than 0.018804 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3239 % Double Excitation Contribution (+/-): 0.0923 % / 0.5838 % ||T1||/||T2|| : 12.1205 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 | | -0.312149 | | 1 1 | 2 3 | 56 | | 0.937630 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.041089 | | 1 1 1 1 | 6 2 3 3 | 60 56 | (-) 1826 | -0.023870 | | 2 1 2 1 | 2 2 1 3 | 83 56 | (-) 3459 | -0.016701 | | 3 1 3 1 | 2 2 1 3 | 98 56 | (-) 4809 | -0.016701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.199323 Printed all double excitations greater than 0.016445 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7863 % Double Excitation Contribution (+/-): 0.3609 % / 0.8528 % ||T1||/||T2|| : 9.0216 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.966014 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 30 28 | (-) 463 | -0.024499 | | 1 1 1 1 | 2 1 3 2 | 56 28 | (+) 1568 | 0.022457 | | 1 1 1 1 | 2 1 3 2 | 56 28 | (-) 1568 | 0.023140 | | 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.025150 | | 2 1 2 1 | 3 1 1 2 | 84 28 | (-) 3514 | -0.026194 | | 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.025150 | | 3 1 3 1 | 3 1 1 2 | 99 28 | (-) 4879 | -0.026194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.198783 Printed all double excitations greater than 0.022034 ******************************************************************************* -------------------------- 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 0.4428813877 12.0514156015 2 0.6302167418 17.1490698970 3 0.6875567544 18.7093710100 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -111.242194496017206 @@ 2 2 -111.054859141954196 @@ 2 3 -110.997519129370843 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3028 % Double Excitation Contribution : 4.6972 % ||T1||/||T2|| : 4.5043 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 | | 0.969762 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.082067 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.118923 | | 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.047324 | | 2 1 1 1 | 6 17 3 2 | 36 44 | 3390 | -0.049088 | | 1 1 2 1 | 14 17 1 2 | 59 44 | 3413 | -0.046300 | | 4 1 3 1 | 2 17 1 2 | 74 44 | 3428 | -0.045339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.195246 Printed all double excitations greater than 0.043346 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7627 % Double Excitation Contribution : 3.2373 % ||T1||/||T2|| : 5.4671 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 32 | | 0.963086 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.038555 | | 2 1 1 1 | 14 19 1 2 | 14 46 | 3524 | -0.065927 | | 2 1 1 1 | 14 19 2 2 | 29 46 | 3539 | -0.046308 | | 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | 0.041892 | | 1 1 2 1 | 23 18 1 2 | 68 45 | 3500 | -0.045771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.196736 Printed all double excitations greater than 0.035985 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7094 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5546 % Double Excitation Contribution : 4.4454 % ||T1||/||T2|| : 4.6363 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 | | 0.942091 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 23 1 1 | 5 23 | 1721 | 0.049458 | | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.066716 | | 2 1 1 1 | 3 23 3 1 | 33 23 | 1749 | -0.055885 | | 1 1 2 1 | 10 22 1 1 | 55 22 | 1693 | -0.053045 | | 1 1 2 1 | 12 22 1 1 | 57 22 | 1695 | -0.044884 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.052629 | | 1 1 2 1 | 3 23 1 1 | 48 23 | 1764 | -0.052079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9528 Printed all single excitations greater than 0.195504 Printed all double excitations greater than 0.042168 ******************************************************************************* -------------------------- 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 0.3839919674 10.4489529585 2 0.5728376108 15.5877043172 3 0.6650005835 18.0955863773 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -111.301083916364803 @@ 2 2 -111.112238272974267 @@ 2 3 -111.020075300272737 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2849 % Double Excitation Contribution (+/-): 0.0964 % / 0.6187 % ||T1||/||T2|| : 11.7827 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 | | 0.932839 | | 2 1 | 2 3 | 32 | | 0.286649 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.022967 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.037082 | | 2 1 1 1 | 6 17 3 2 | 36 44 | (-) 3390 | 0.017182 | | 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.018130 | | 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | 0.021242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.199284 Printed all double excitations greater than 0.016913 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5877 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0733 % Double Excitation Contribution (+/-): 0.1417 % / 0.7850 % ||T1||/||T2|| : 10.3398 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 | | -0.315958 | | 2 1 | 2 3 | 32 | | 0.912146 | | 2 1 | 3 3 | 33 | | -0.219069 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 19 2 2 | 29 46 | (-) 3539 | 0.020239 | | 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | -0.019784 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | -0.032758 | | 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.031573 | | 1 1 2 1 | 23 18 1 2 | 68 45 | (-) 3500 | 0.021081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.199071 Printed all double excitations greater than 0.019253 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6370 % Double Excitation Contribution (+/-): 0.3321 % / 1.0309 % ||T1||/||T2|| : 8.5070 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 | | 0.916575 | | 2 1 | 2 2 | 17 | | 0.294010 | | 2 1 | 3 2 | 18 | | -0.215129 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 23 3 1 | 33 23 | (-) 1749 | 0.024374 | | 1 1 2 1 | 10 22 1 1 | 55 22 | (-) 1693 | 0.025978 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.025435 | | 1 1 2 1 | 3 23 1 1 | 48 23 | (-) 1764 | 0.025198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.198632 Printed all double excitations greater than 0.023349 ******************************************************************************* -------------------------- 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 0.4428813877 12.0514156015 2 0.6302167418 17.1490698970 3 0.6875567544 18.7093710100 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -111.242194496017220 @@ 3 2 -111.054859141954211 @@ 3 3 -110.997519129370858 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3028 % Double Excitation Contribution : 4.6972 % ||T1||/||T2|| : 4.5043 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 | | 0.969762 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.082067 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.118923 | | 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.047324 | | 3 1 1 1 | 6 17 3 2 | 36 44 | 3390 | -0.049088 | | 1 1 3 1 | 8 17 1 2 | 59 44 | 3413 | -0.045339 | | 1 1 3 1 | 23 17 1 2 | 74 44 | 3428 | -0.046300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.195246 Printed all double excitations greater than 0.043346 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7627 % Double Excitation Contribution : 3.2373 % ||T1||/||T2|| : 5.4671 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 32 | | 0.963086 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.038555 | | 3 1 1 1 | 14 19 1 2 | 14 46 | 3524 | -0.046308 | | 3 1 1 1 | 14 19 2 2 | 29 46 | 3539 | -0.065927 | | 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | 0.041892 | | 1 1 3 1 | 17 18 1 2 | 68 45 | 3500 | -0.045771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.196736 Printed all double excitations greater than 0.035985 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7094 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5546 % Double Excitation Contribution : 4.4454 % ||T1||/||T2|| : 4.6363 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 | | 0.942091 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 23 1 1 | 5 23 | 1721 | 0.049458 | | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.052629 | | 3 1 1 1 | 3 23 3 1 | 33 23 | 1749 | -0.052079 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.066716 | | 4 1 2 1 | 3 23 1 1 | 48 23 | 1764 | -0.055885 | | 1 1 3 1 | 4 22 1 1 | 55 22 | 1693 | -0.053045 | | 1 1 3 1 | 6 22 1 1 | 57 22 | 1695 | -0.044884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9528 Printed all single excitations greater than 0.195504 Printed all double excitations greater than 0.042168 ******************************************************************************* -------------------------- 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 0.3839919674 10.4489529585 2 0.5728376108 15.5877043172 3 0.6650005835 18.0955863773 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -111.301083916364803 @@ 3 2 -111.112238272974295 @@ 3 3 -111.020075300272737 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2849 % Double Excitation Contribution (+/-): 0.0964 % / 0.6187 % ||T1||/||T2|| : 11.7827 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 | | 0.932839 | | 3 1 | 2 3 | 32 | | 0.286649 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.022967 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.037082 | | 3 1 1 1 | 6 17 3 2 | 36 44 | (-) 3390 | 0.017182 | | 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | 0.021242 | | 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.018130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.199284 Printed all double excitations greater than 0.016913 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5877 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0733 % Double Excitation Contribution (+/-): 0.1417 % / 0.7850 % ||T1||/||T2|| : 10.3398 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 | | -0.315958 | | 3 1 | 2 3 | 32 | | 0.912146 | | 3 1 | 3 3 | 33 | | -0.219069 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 19 1 2 | 14 46 | (-) 3524 | 0.020239 | | 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | -0.019784 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | -0.032758 | | 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.031573 | | 1 1 3 1 | 17 18 1 2 | 68 45 | (-) 3500 | 0.021081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.199071 Printed all double excitations greater than 0.019253 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6370 % Double Excitation Contribution (+/-): 0.3321 % / 1.0309 % ||T1||/||T2|| : 8.5070 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 | | 0.916575 | | 3 1 | 2 2 | 17 | | 0.294010 | | 3 1 | 3 2 | 18 | | -0.215129 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.025435 | | 3 1 1 1 | 3 23 3 1 | 33 23 | (-) 1749 | 0.025198 | | 4 1 2 1 | 3 23 1 1 | 48 23 | (-) 1764 | 0.024374 | | 1 1 3 1 | 4 22 1 1 | 55 22 | (-) 1693 | 0.025978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.198632 Printed all double excitations greater than 0.023349 ******************************************************************************* -------------------------- 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 0.8232964087 22.4030348952 2 0.8266113741 22.4932396930 3 0.9020678434 24.5465146700 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -110.861779475089250 @@ 4 2 -110.858464509665041 @@ 4 3 -110.783008040373730 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.4030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2463 % Double Excitation Contribution : 6.7537 % ||T1||/||T2|| : 3.7157 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 | | 0.645956 | | 3 2 | 1 1 | 19 | | 0.645956 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.114579 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.075658 | | 3 2 1 1 | 3 1 3 3 | 33 31 | 2373 | 0.053799 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.075658 | | 3 2 1 1 | 1 3 3 3 | 31 33 | 2527 | 0.053799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9300 Printed all single excitations greater than 0.193128 Printed all double excitations greater than 0.051976 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.4932 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0827 % Double Excitation Contribution : 3.9173 % ||T1||/||T2|| : 4.9525 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 | | 0.654419 | | 3 2 | 1 1 | 19 | | -0.654419 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 24 1 3 | 23 78 | 9803 | 0.045337 | | 2 1 3 1 | 5 16 1 2 | 38 43 | 8138 | -0.045337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9277 Printed all single excitations greater than 0.196044 Printed all double excitations greater than 0.039584 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.5465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3279 % Double Excitation Contribution : 9.6721 % ||T1||/||T2|| : 3.0560 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.938469 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.172127 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.095087 | | 3 2 1 1 | 3 1 3 3 | 33 31 | 2373 | -0.071765 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.095087 | | 3 2 1 1 | 2 2 3 3 | 32 32 | 2450 | 0.063679 | | 3 2 1 1 | 1 3 3 3 | 31 33 | 2527 | -0.071765 | | 2 1 3 1 | 10 2 1 2 | 43 29 | 7471 | 0.070195 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.190082 Printed all double excitations greater than 0.062200 ******************************************************************************* -------------------------- 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 0.8018005134 21.8181018294 2 0.8207357447 22.3333556841 3 0.8848242151 24.0772916741 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -110.883275370382506 @@ 4 2 -110.864340139059635 @@ 4 3 -110.800251668714154 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.8181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9898 % Double Excitation Contribution (+/-): 0.2348 % / 0.7754 % ||T1||/||T2|| : 9.8988 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 | | 0.623721 | | 2 3 | 2 1 | 35 | | 0.205037 | | 3 2 | 1 1 | 19 | | 0.623721 | | 3 2 | 2 1 | 20 | | 0.205037 | | 4 1 | 1 3 | 13 | | 0.254172 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 24 1 3 | 23 78 | (-) 9803 | -0.021060 | | 2 1 3 1 | 5 16 1 2 | 38 43 | (-) 8138 | -0.021060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.198987 Printed all double excitations greater than 0.020102 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.3334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9342 % Double Excitation Contribution (+/-): 0.2761 % / 1.7896 % ||T1||/||T2|| : 6.8854 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 | | -0.657126 | | 3 2 | 1 1 | 19 | | 0.657126 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.060991 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.039365 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.039365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9330 Printed all single excitations greater than 0.197923 Printed all double excitations greater than 0.028746 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.0773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9950 % Double Excitation Contribution (+/-): 0.1119 % / 0.8931 % ||T1||/||T2|| : 9.9250 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.960230 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | -0.028252 | | 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | -0.034928 | | 2 1 3 1 | 14 2 1 2 | 47 29 | (-) 7475 | 0.020377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.198992 Printed all double excitations greater than 0.020050 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 : -111.6850758837668423 Iter. 1: Coupled cluster CC3 energy : -111.6931983067545815 Iter. 2: Coupled cluster CC3 energy : -111.6933393539327994 Iter. 3: Coupled cluster CC3 energy : -111.6934889849551666 Iter. 4: Coupled cluster CC3 energy : -111.6935029786392022 Iter. 5: Coupled cluster CC3 energy : -111.6934993026842875 Iter. 6: Coupled cluster CC3 energy : -111.6934997304294797 Iter. 7: Coupled cluster CC3 energy : -111.6934997180265441 Iter. 8: Coupled cluster CC3 energy : -111.6934997121147433 CC3 energy converged to within 0.10D-07 is -111.693499712115 Final 2-norm of the CC vector function: 5.56841685D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -111.3704908199 Total RSTAR energy: -111.6850758838 Total CC3 energy: -111.6934997121 +--------------------------------------------+ ! 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= 0.709813 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4729895875 12.8707013927 2 0.5635004196 15.3336264192 3 0.7087006771 19.2847264132 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -111.220510124617462 @@ 1 2 -111.129999292550337 @@ 1 3 -110.984799035060746 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1063 % Double Excitation Contribution : 4.8937 % ||T1||/||T2|| : 4.4085 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 | | 0.968928 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.077990 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.096688 | | 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | -0.049293 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.068993 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.068993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.195045 Printed all double excitations greater than 0.044243 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3073 % Double Excitation Contribution : 3.6927 % ||T1||/||T2|| : 5.1069 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.968045 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.047920 | | 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.122858 | | 1 1 1 1 | 6 2 3 3 | 60 56 | 1826 | -0.042553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.196273 Printed all double excitations greater than 0.038433 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5377 % Double Excitation Contribution : 5.4623 % ||T1||/||T2|| : 4.1602 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.952214 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.073595 | | 1 1 1 1 | 3 1 2 2 | 30 28 | 463 | -0.065961 | | 1 1 1 1 | 2 1 3 2 | 56 28 | 1568 | 0.059533 | | 2 1 2 1 | 1 1 1 2 | 82 28 | 3349 | 0.060939 | | 2 1 2 1 | 3 1 1 2 | 84 28 | 3514 | -0.059436 | | 3 1 3 1 | 1 1 1 2 | 97 28 | 4684 | 0.060939 | | 3 1 3 1 | 3 1 1 2 | 99 28 | 4879 | -0.059436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.194461 Printed all double excitations greater than 0.046743 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= 0.708701 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.472990 12.870700 2 0.563500 15.333625 3 0.708699 19.284668 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -110.984801169008819 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1063 % Double Excitation Contribution : 4.8937 % ||T1||/||T2|| : 4.4085 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 | | 0.968928 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.077990 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.096688 | | 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | -0.049293 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.068993 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.068993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.195045 Printed all double excitations greater than 0.044243 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3073 % Double Excitation Contribution : 3.6927 % ||T1||/||T2|| : 5.1069 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.968045 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.047920 | | 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.122858 | | 1 1 1 1 | 6 2 3 3 | 60 56 | 1826 | -0.042553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.196273 Printed all double excitations greater than 0.038433 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5377 % Double Excitation Contribution : 5.4623 % ||T1||/||T2|| : 4.1602 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.952214 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.073595 | | 1 1 1 1 | 3 1 2 2 | 30 28 | 463 | -0.065961 | | 1 1 1 1 | 2 1 3 2 | 56 28 | 1568 | 0.059533 | | 2 1 2 1 | 1 1 1 2 | 82 28 | 3349 | 0.060939 | | 2 1 2 1 | 3 1 1 2 | 84 28 | 3514 | -0.059436 | | 3 1 3 1 | 1 1 1 2 | 97 28 | 4684 | 0.060939 | | 3 1 3 1 | 3 1 1 2 | 99 28 | 4879 | -0.059436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.194461 Printed all double excitations greater than 0.046743 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= 0.563500 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.473076 12.873053 2 0.563558 15.335203 Converged root to diff. -0.000058 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -111.129941360934723 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1478 % Double Excitation Contribution : 4.8522 % ||T1||/||T2|| : 4.4282 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 | | 0.969145 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.077365 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.096248 | | 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | -0.049111 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.068649 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.068649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.195087 Printed all double excitations greater than 0.044055 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3257 % Double Excitation Contribution : 3.6743 % ||T1||/||T2|| : 5.1202 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.968121 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.047791 | | 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.122552 | | 1 1 1 1 | 6 2 3 3 | 60 56 | 1826 | -0.042561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.196291 Printed all double excitations greater than 0.038337 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.473076 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.473128 12.874477 Converged root to diff. -0.000052 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -111.220371367242436 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1709 % Double Excitation Contribution : 4.8291 % ||T1||/||T2|| : 4.4393 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 | | 0.969266 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.077017 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.096005 | | 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | -0.049016 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.068449 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.068449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.195111 Printed all double excitations greater than 0.043950 -------------------------- 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= 0.672303 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4462397351 12.1428008805 2 0.4977038030 13.5432094063 3 0.6723253953 18.2949046459 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -111.247259977053830 @@ 1 2 -111.195795909109449 @@ 1 3 -111.021174316803496 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.1428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9488 % Double Excitation Contribution (+/-): 0.1901 % / 0.8611 % ||T1||/||T2|| : 9.7022 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 | | 0.935258 | | 1 1 | 2 3 | 56 | | 0.307673 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.037920 | | 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | -0.021738 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.031832 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.031832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.198946 Printed all double excitations greater than 0.020505 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2133 % Double Excitation Contribution (+/-): 0.1103 % / 0.6763 % ||T1||/||T2|| : 11.2304 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 | | -0.300374 | | 1 1 | 2 3 | 56 | | 0.940855 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.045022 | | 1 1 1 1 | 6 2 3 3 | 60 56 | (-) 1826 | -0.024611 | | 2 1 2 1 | 2 2 1 3 | 83 56 | (-) 3459 | -0.018494 | | 3 1 3 1 | 2 2 1 3 | 98 56 | (-) 4809 | -0.018494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.199212 Printed all double excitations greater than 0.017739 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4192 % Double Excitation Contribution (+/-): 0.4888 % / 1.0920 % ||T1||/||T2|| : 7.8904 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.964013 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 30 28 | (-) 463 | -0.028068 | | 1 1 1 1 | 2 1 3 2 | 56 28 | (+) 1568 | 0.028546 | | 1 1 1 1 | 2 1 3 2 | 56 28 | (-) 1568 | 0.029292 | | 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.030543 | | 2 1 2 1 | 3 1 1 2 | 84 28 | (-) 3514 | -0.029430 | | 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.030543 | | 3 1 3 1 | 3 1 1 2 | 99 28 | (-) 4879 | -0.029430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.198413 Printed all double excitations greater than 0.025146 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= 0.672325 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.446240 12.142801 2 0.497704 13.543210 3 0.672325 18.294906 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -111.021174252128475 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.1428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9488 % Double Excitation Contribution (+/-): 0.1901 % / 0.8611 % ||T1||/||T2|| : 9.7022 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 | | 0.935258 | | 1 1 | 2 3 | 56 | | 0.307673 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.037920 | | 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | -0.021738 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.031832 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.031832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.198946 Printed all double excitations greater than 0.020505 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2133 % Double Excitation Contribution (+/-): 0.1103 % / 0.6763 % ||T1||/||T2|| : 11.2304 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 | | -0.300374 | | 1 1 | 2 3 | 56 | | 0.940855 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.045022 | | 1 1 1 1 | 6 2 3 3 | 60 56 | (-) 1826 | -0.024611 | | 2 1 2 1 | 2 2 1 3 | 83 56 | (-) 3459 | -0.018494 | | 3 1 3 1 | 2 2 1 3 | 98 56 | (-) 4809 | -0.018494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.199212 Printed all double excitations greater than 0.017739 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4192 % Double Excitation Contribution (+/-): 0.4888 % / 1.0920 % ||T1||/||T2|| : 7.8904 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.964013 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 30 28 | (-) 463 | -0.028068 | | 1 1 1 1 | 2 1 3 2 | 56 28 | (+) 1568 | 0.028546 | | 1 1 1 1 | 2 1 3 2 | 56 28 | (-) 1568 | 0.029292 | | 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.030543 | | 2 1 2 1 | 3 1 1 2 | 84 28 | (-) 3514 | -0.029430 | | 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.030543 | | 3 1 3 1 | 3 1 1 2 | 99 28 | (-) 4879 | -0.029430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.198413 Printed all double excitations greater than 0.025146 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= 0.497704 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.446315 12.144859 2 0.497708 13.543322 Converged root to diff. -0.000004 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -111.195791788457484 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.1449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9573 % Double Excitation Contribution (+/-): 0.1885 % / 0.8542 % ||T1||/||T2|| : 9.7419 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 | | 0.935297 | | 1 1 | 2 3 | 56 | | 0.307706 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.037698 | | 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | -0.021688 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.031668 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.031668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.198955 Printed all double excitations greater than 0.020422 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2192 % Double Excitation Contribution (+/-): 0.1093 % / 0.6715 % ||T1||/||T2|| : 11.2725 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 | | -0.300990 | | 1 1 | 2 3 | 56 | | 0.940693 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.044774 | | 1 1 1 1 | 6 2 3 3 | 60 56 | (-) 1826 | -0.024579 | | 2 1 2 1 | 2 2 1 3 | 83 56 | (-) 3459 | -0.018409 | | 3 1 3 1 | 2 2 1 3 | 98 56 | (-) 4809 | -0.018409 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.199218 Printed all double excitations greater than 0.017673 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.446315 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.446337 12.145458 Converged root to diff. -0.000022 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -111.247162325736824 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.1455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9594 % Double Excitation Contribution (+/-): 0.1881 % / 0.8525 % ||T1||/||T2|| : 9.7517 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 | | 0.935317 | | 1 1 | 2 3 | 56 | | 0.307679 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.037647 | | 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | -0.021677 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.031629 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.031629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.198957 Printed all double excitations greater than 0.020402 ******************************************************************************* -------------------------- 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= 0.687557 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4417780250 12.0213915751 2 0.6292007819 17.1214242213 3 0.6865371244 18.6816254668 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -111.251721687066038 @@ 2 2 -111.064298930221398 @@ 2 3 -111.006962587700670 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5434 % Double Excitation Contribution : 5.4566 % ||T1||/||T2|| : 4.1625 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 | | 0.965897 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.093090 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.127209 | | 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.049966 | | 2 1 1 1 | 6 17 3 2 | 36 44 | 3390 | -0.050092 | | 1 1 2 1 | 14 17 1 2 | 59 44 | 3413 | -0.051802 | | 4 1 3 1 | 2 17 1 2 | 74 44 | 3428 | -0.051029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.194467 Printed all double excitations greater than 0.046719 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1853 % Double Excitation Contribution : 3.8147 % ||T1||/||T2|| : 5.0214 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 32 | | 0.960531 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.044055 | | 2 1 1 1 | 14 19 1 2 | 14 46 | 3524 | -0.072744 | | 2 1 1 1 | 14 19 2 2 | 29 46 | 3539 | -0.051570 | | 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | 0.047450 | | 1 1 2 1 | 23 18 1 2 | 68 45 | 3500 | -0.048809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.196148 Printed all double excitations greater than 0.039063 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.6816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2689 % Double Excitation Contribution : 5.7311 % ||T1||/||T2|| : 4.0557 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 | | 0.935670 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 23 1 1 | 5 23 | 1721 | 0.062685 | | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.079911 | | 2 1 1 1 | 3 23 3 1 | 33 23 | 1749 | -0.063048 | | 1 1 2 1 | 10 22 1 1 | 55 22 | 1693 | -0.064821 | | 1 1 2 1 | 12 22 1 1 | 57 22 | 1695 | -0.050717 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.064509 | | 1 1 2 1 | 3 23 1 1 | 48 23 | 1764 | -0.059175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9509 Printed all single excitations greater than 0.194184 Printed all double excitations greater than 0.047879 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= 0.686537 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.441778 12.021400 2 0.629201 17.121443 3 0.686536 18.681596 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 -111.006963672404240 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5434 % Double Excitation Contribution : 5.4566 % ||T1||/||T2|| : 4.1625 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 | | 0.965897 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.093090 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.127209 | | 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.049966 | | 2 1 1 1 | 6 17 3 2 | 36 44 | 3390 | -0.050092 | | 1 1 2 1 | 14 17 1 2 | 59 44 | 3413 | -0.051802 | | 4 1 3 1 | 2 17 1 2 | 74 44 | 3428 | -0.051029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.194467 Printed all double excitations greater than 0.046719 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1853 % Double Excitation Contribution : 3.8147 % ||T1||/||T2|| : 5.0214 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 32 | | 0.960531 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.044055 | | 2 1 1 1 | 14 19 1 2 | 14 46 | 3524 | -0.072744 | | 2 1 1 1 | 14 19 2 2 | 29 46 | 3539 | -0.051570 | | 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | 0.047450 | | 1 1 2 1 | 23 18 1 2 | 68 45 | 3500 | -0.048809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.196148 Printed all double excitations greater than 0.039063 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.6816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2689 % Double Excitation Contribution : 5.7311 % ||T1||/||T2|| : 4.0557 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 | | 0.935669 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 23 1 1 | 5 23 | 1721 | 0.062685 | | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.079911 | | 2 1 1 1 | 3 23 3 1 | 33 23 | 1749 | -0.063048 | | 1 1 2 1 | 10 22 1 1 | 55 22 | 1693 | -0.064821 | | 1 1 2 1 | 12 22 1 1 | 57 22 | 1695 | -0.050717 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.064509 | | 1 1 2 1 | 3 23 1 1 | 48 23 | 1764 | -0.059175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9509 Printed all single excitations greater than 0.194184 Printed all double excitations greater than 0.047879 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= 0.629201 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.441807 12.022173 2 0.629249 17.122737 Converged root to diff. -0.000048 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -111.064250670140595 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5580 % Double Excitation Contribution : 5.4420 % ||T1||/||T2|| : 4.1684 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 | | 0.965974 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.092848 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.127035 | | 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.049928 | | 2 1 1 1 | 6 17 3 2 | 36 44 | 3390 | -0.050084 | | 1 1 2 1 | 14 17 1 2 | 59 44 | 3413 | -0.051704 | | 4 1 3 1 | 2 17 1 2 | 74 44 | 3428 | -0.050925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.194482 Printed all double excitations greater than 0.046656 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1948 % Double Excitation Contribution : 3.8052 % ||T1||/||T2|| : 5.0279 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 32 | | 0.960578 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.043942 | | 2 1 1 1 | 14 19 1 2 | 14 46 | 3524 | -0.072651 | | 2 1 1 1 | 14 19 2 2 | 29 46 | 3539 | -0.051493 | | 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | 0.047339 | | 1 1 2 1 | 23 18 1 2 | 68 45 | 3500 | -0.048770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.196158 Printed all double excitations greater than 0.039014 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.441807 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.441896 12.024612 Converged root to diff. -0.000090 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -111.251603338835167 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6019 % Double Excitation Contribution : 5.3981 % ||T1||/||T2|| : 4.1863 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 | | 0.966205 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.092119 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.126534 | | 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.049797 | | 2 1 1 1 | 6 17 3 2 | 36 44 | 3390 | -0.050049 | | 1 1 2 1 | 14 17 1 2 | 59 44 | 3413 | -0.051414 | | 4 1 3 1 | 2 17 1 2 | 74 44 | 3428 | -0.050622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.194527 Printed all double excitations greater than 0.046468 ******************************************************************************* -------------------------- 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= 0.665001 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3838512772 10.4451245829 2 0.5721981001 15.5703023454 3 0.6643129837 18.0768758354 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -111.309648434933735 @@ 2 2 -111.121301612038152 @@ 2 3 -111.029186728404810 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1779 % Double Excitation Contribution (+/-): 0.1112 % / 0.7109 % ||T1||/||T2|| : 10.9836 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 | | 0.932477 | | 2 1 | 2 3 | 32 | | 0.285878 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.025833 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.039547 | | 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.020055 | | 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | 0.023634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.199176 Printed all double excitations greater than 0.018134 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9114 % Double Excitation Contribution (+/-): 0.1662 % / 0.9224 % ||T1||/||T2|| : 9.5319 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 | | -0.315757 | | 2 1 | 2 3 | 32 | | 0.911453 | | 2 1 | 3 3 | 33 | | -0.218583 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 19 2 2 | 29 46 | (-) 3539 | 0.022504 | | 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | -0.022331 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | -0.037151 | | 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.033890 | | 1 1 2 1 | 23 18 1 2 | 68 45 | (-) 3500 | 0.022550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.198908 Printed all double excitations greater than 0.020868 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2429 % Double Excitation Contribution (+/-): 0.4372 % / 1.3200 % ||T1||/||T2|| : 7.4774 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 | | 0.914900 | | 2 1 | 2 2 | 17 | | 0.291542 | | 2 1 | 3 2 | 18 | | -0.216134 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 23 1 1 | 5 23 | (-) 1721 | -0.027777 | | 2 1 1 1 | 3 23 3 1 | 33 23 | (-) 1749 | 0.027514 | | 1 1 2 1 | 10 22 1 1 | 55 22 | (-) 1693 | 0.031798 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.031143 | | 1 1 2 1 | 3 23 1 1 | 48 23 | (-) 1764 | 0.028656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.198235 Printed all double excitations greater than 0.026511 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= 0.664313 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.383851 10.445121 2 0.572198 15.570301 3 0.664311 18.076826 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -111.029188575289908 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1779 % Double Excitation Contribution (+/-): 0.1112 % / 0.7109 % ||T1||/||T2|| : 10.9836 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 | | 0.932477 | | 2 1 | 2 3 | 32 | | 0.285877 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.025833 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.039547 | | 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.020055 | | 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | 0.023634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.199176 Printed all double excitations greater than 0.018134 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9114 % Double Excitation Contribution (+/-): 0.1662 % / 0.9224 % ||T1||/||T2|| : 9.5319 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 | | -0.315755 | | 2 1 | 2 3 | 32 | | 0.911454 | | 2 1 | 3 3 | 33 | | -0.218583 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 19 2 2 | 29 46 | (-) 3539 | 0.022504 | | 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | -0.022331 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | -0.037151 | | 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.033890 | | 1 1 2 1 | 23 18 1 2 | 68 45 | (-) 3500 | 0.022550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.198908 Printed all double excitations greater than 0.020868 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2429 % Double Excitation Contribution (+/-): 0.4372 % / 1.3200 % ||T1||/||T2|| : 7.4774 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 | | 0.914900 | | 2 1 | 2 2 | 17 | | 0.291542 | | 2 1 | 3 2 | 18 | | -0.216134 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 23 1 1 | 5 23 | (-) 1721 | -0.027777 | | 2 1 1 1 | 3 23 3 1 | 33 23 | (-) 1749 | 0.027514 | | 1 1 2 1 | 10 22 1 1 | 55 22 | (-) 1693 | 0.031798 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.031143 | | 1 1 2 1 | 3 23 1 1 | 48 23 | (-) 1764 | 0.028656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.198235 Printed all double excitations greater than 0.026511 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= 0.572198 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.383884 10.446008 2 0.572254 15.571813 Converged root to diff. -0.000056 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -111.121246104192679 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4460 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1804 % Double Excitation Contribution (+/-): 0.1108 % / 0.7087 % ||T1||/||T2|| : 11.0006 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 | | 0.932507 | | 2 1 | 2 3 | 32 | | 0.285844 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.025756 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.039482 | | 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.020006 | | 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | 0.023580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.199179 Printed all double excitations greater than 0.018106 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9151 % Double Excitation Contribution (+/-): 0.1656 % / 0.9194 % ||T1||/||T2|| : 9.5483 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 | | -0.315621 | | 2 1 | 2 3 | 32 | | 0.911521 | | 2 1 | 3 3 | 33 | | -0.218587 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 19 2 2 | 29 46 | (-) 3539 | 0.022460 | | 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | -0.022268 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | -0.037053 | | 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.033838 | | 1 1 2 1 | 23 18 1 2 | 68 45 | (-) 3500 | 0.022527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.198912 Printed all double excitations greater than 0.020832 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.383884 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.383950 10.447807 Converged root to diff. -0.000066 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -111.309549840823564 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1861 % Double Excitation Contribution (+/-): 0.1102 % / 0.7038 % ||T1||/||T2|| : 11.0390 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 | | 0.932569 | | 2 1 | 2 3 | 32 | | 0.285794 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.025563 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.039321 | | 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.019907 | | 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | 0.023461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.199184 Printed all double excitations greater than 0.018044 ******************************************************************************* -------------------------- 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= 0.687557 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4417780250 12.0213915751 2 0.6292007819 17.1214242213 3 0.6865371244 18.6816254668 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -111.251721687066038 @@ 3 2 -111.064298930221369 @@ 3 3 -111.006962587700656 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5434 % Double Excitation Contribution : 5.4566 % ||T1||/||T2|| : 4.1625 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 | | 0.965897 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.093090 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.127209 | | 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.049966 | | 3 1 1 1 | 6 17 3 2 | 36 44 | 3390 | -0.050092 | | 1 1 3 1 | 8 17 1 2 | 59 44 | 3413 | -0.051029 | | 1 1 3 1 | 23 17 1 2 | 74 44 | 3428 | -0.051802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.194467 Printed all double excitations greater than 0.046719 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1853 % Double Excitation Contribution : 3.8147 % ||T1||/||T2|| : 5.0214 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 32 | | 0.960531 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.044055 | | 3 1 1 1 | 14 19 1 2 | 14 46 | 3524 | -0.051570 | | 3 1 1 1 | 14 19 2 2 | 29 46 | 3539 | -0.072744 | | 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | 0.047450 | | 1 1 3 1 | 17 18 1 2 | 68 45 | 3500 | -0.048809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.196148 Printed all double excitations greater than 0.039063 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.6816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2689 % Double Excitation Contribution : 5.7311 % ||T1||/||T2|| : 4.0557 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 | | 0.935670 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 23 1 1 | 5 23 | 1721 | 0.062685 | | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.064509 | | 3 1 1 1 | 3 23 3 1 | 33 23 | 1749 | -0.059175 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.079911 | | 4 1 2 1 | 3 23 1 1 | 48 23 | 1764 | -0.063048 | | 1 1 3 1 | 4 22 1 1 | 55 22 | 1693 | -0.064821 | | 1 1 3 1 | 6 22 1 1 | 57 22 | 1695 | -0.050717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9509 Printed all single excitations greater than 0.194184 Printed all double excitations greater than 0.047879 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= 0.686537 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.441778 12.021400 2 0.629201 17.121443 3 0.686536 18.681596 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 -111.006963672404240 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5434 % Double Excitation Contribution : 5.4566 % ||T1||/||T2|| : 4.1625 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 | | 0.965897 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.093090 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.127209 | | 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.049966 | | 3 1 1 1 | 6 17 3 2 | 36 44 | 3390 | -0.050092 | | 1 1 3 1 | 8 17 1 2 | 59 44 | 3413 | -0.051029 | | 1 1 3 1 | 23 17 1 2 | 74 44 | 3428 | -0.051802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.194467 Printed all double excitations greater than 0.046719 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1853 % Double Excitation Contribution : 3.8147 % ||T1||/||T2|| : 5.0214 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 32 | | 0.960531 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.044055 | | 3 1 1 1 | 14 19 1 2 | 14 46 | 3524 | -0.051570 | | 3 1 1 1 | 14 19 2 2 | 29 46 | 3539 | -0.072744 | | 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | 0.047450 | | 1 1 3 1 | 17 18 1 2 | 68 45 | 3500 | -0.048809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.196148 Printed all double excitations greater than 0.039063 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.6816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2689 % Double Excitation Contribution : 5.7311 % ||T1||/||T2|| : 4.0557 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 | | 0.935669 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 23 1 1 | 5 23 | 1721 | 0.062685 | | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.064509 | | 3 1 1 1 | 3 23 3 1 | 33 23 | 1749 | -0.059175 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.079911 | | 4 1 2 1 | 3 23 1 1 | 48 23 | 1764 | -0.063048 | | 1 1 3 1 | 4 22 1 1 | 55 22 | 1693 | -0.064821 | | 1 1 3 1 | 6 22 1 1 | 57 22 | 1695 | -0.050717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9509 Printed all single excitations greater than 0.194184 Printed all double excitations greater than 0.047879 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= 0.629201 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.441807 12.022173 2 0.629249 17.122737 Converged root to diff. -0.000048 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -111.064250670140567 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5580 % Double Excitation Contribution : 5.4420 % ||T1||/||T2|| : 4.1684 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 | | 0.965974 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.092848 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.127035 | | 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.049928 | | 3 1 1 1 | 6 17 3 2 | 36 44 | 3390 | -0.050084 | | 1 1 3 1 | 8 17 1 2 | 59 44 | 3413 | -0.050925 | | 1 1 3 1 | 23 17 1 2 | 74 44 | 3428 | -0.051704 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.194482 Printed all double excitations greater than 0.046656 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1948 % Double Excitation Contribution : 3.8052 % ||T1||/||T2|| : 5.0279 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 32 | | 0.960578 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.043942 | | 3 1 1 1 | 14 19 1 2 | 14 46 | 3524 | -0.051493 | | 3 1 1 1 | 14 19 2 2 | 29 46 | 3539 | -0.072651 | | 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | 0.047339 | | 1 1 3 1 | 17 18 1 2 | 68 45 | 3500 | -0.048770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.196158 Printed all double excitations greater than 0.039014 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.441807 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.441896 12.024612 Converged root to diff. -0.000090 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -111.251603338835167 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6019 % Double Excitation Contribution : 5.3981 % ||T1||/||T2|| : 4.1863 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 | | 0.966205 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.092119 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.126534 | | 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.049797 | | 3 1 1 1 | 6 17 3 2 | 36 44 | 3390 | -0.050049 | | 1 1 3 1 | 8 17 1 2 | 59 44 | 3413 | -0.050622 | | 1 1 3 1 | 23 17 1 2 | 74 44 | 3428 | -0.051414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.194527 Printed all double excitations greater than 0.046468 ******************************************************************************* -------------------------- 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= 0.665001 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3838512772 10.4451245829 2 0.5721981001 15.5703023454 3 0.6643129837 18.0768758354 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -111.309648434933735 @@ 3 2 -111.121301612038124 @@ 3 3 -111.029186728404795 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1779 % Double Excitation Contribution (+/-): 0.1112 % / 0.7109 % ||T1||/||T2|| : 10.9836 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 | | 0.932477 | | 3 1 | 2 3 | 32 | | 0.285878 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.025833 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.039547 | | 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | 0.023634 | | 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.020055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.199176 Printed all double excitations greater than 0.018134 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9114 % Double Excitation Contribution (+/-): 0.1662 % / 0.9224 % ||T1||/||T2|| : 9.5319 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 | | -0.315757 | | 3 1 | 2 3 | 32 | | 0.911453 | | 3 1 | 3 3 | 33 | | -0.218583 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 19 1 2 | 14 46 | (-) 3524 | 0.022504 | | 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | -0.022331 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | -0.037151 | | 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.033890 | | 1 1 3 1 | 17 18 1 2 | 68 45 | (-) 3500 | 0.022550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.198908 Printed all double excitations greater than 0.020868 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2429 % Double Excitation Contribution (+/-): 0.4372 % / 1.3200 % ||T1||/||T2|| : 7.4774 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 | | 0.914900 | | 3 1 | 2 2 | 17 | | 0.291542 | | 3 1 | 3 2 | 18 | | -0.216134 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 23 1 1 | 5 23 | (-) 1721 | -0.027777 | | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.031143 | | 3 1 1 1 | 3 23 3 1 | 33 23 | (-) 1749 | 0.028656 | | 4 1 2 1 | 3 23 1 1 | 48 23 | (-) 1764 | 0.027514 | | 1 1 3 1 | 4 22 1 1 | 55 22 | (-) 1693 | 0.031798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.198235 Printed all double excitations greater than 0.026511 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= 0.664313 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.383851 10.445121 2 0.572198 15.570301 3 0.664311 18.076826 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -111.029188575289893 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1779 % Double Excitation Contribution (+/-): 0.1112 % / 0.7109 % ||T1||/||T2|| : 10.9836 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 | | 0.932477 | | 3 1 | 2 3 | 32 | | 0.285877 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.025833 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.039547 | | 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | 0.023634 | | 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.020055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.199176 Printed all double excitations greater than 0.018134 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9114 % Double Excitation Contribution (+/-): 0.1662 % / 0.9224 % ||T1||/||T2|| : 9.5319 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 | | -0.315755 | | 3 1 | 2 3 | 32 | | 0.911454 | | 3 1 | 3 3 | 33 | | -0.218583 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 19 1 2 | 14 46 | (-) 3524 | 0.022504 | | 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | -0.022331 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | -0.037151 | | 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.033890 | | 1 1 3 1 | 17 18 1 2 | 68 45 | (-) 3500 | 0.022550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.198908 Printed all double excitations greater than 0.020868 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2429 % Double Excitation Contribution (+/-): 0.4372 % / 1.3200 % ||T1||/||T2|| : 7.4774 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 | | 0.914900 | | 3 1 | 2 2 | 17 | | 0.291542 | | 3 1 | 3 2 | 18 | | -0.216134 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 23 1 1 | 5 23 | (-) 1721 | -0.027777 | | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.031143 | | 3 1 1 1 | 3 23 3 1 | 33 23 | (-) 1749 | 0.028656 | | 4 1 2 1 | 3 23 1 1 | 48 23 | (-) 1764 | 0.027514 | | 1 1 3 1 | 4 22 1 1 | 55 22 | (-) 1693 | 0.031798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.198235 Printed all double excitations greater than 0.026511 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= 0.572198 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.383884 10.446008 2 0.572254 15.571813 Converged root to diff. -0.000056 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -111.121246104192664 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4460 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1804 % Double Excitation Contribution (+/-): 0.1108 % / 0.7087 % ||T1||/||T2|| : 11.0006 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 | | 0.932507 | | 3 1 | 2 3 | 32 | | 0.285844 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.025756 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.039482 | | 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | 0.023580 | | 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.020006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.199179 Printed all double excitations greater than 0.018106 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9151 % Double Excitation Contribution (+/-): 0.1656 % / 0.9194 % ||T1||/||T2|| : 9.5483 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 | | -0.315621 | | 3 1 | 2 3 | 32 | | 0.911521 | | 3 1 | 3 3 | 33 | | -0.218587 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 19 1 2 | 14 46 | (-) 3524 | 0.022460 | | 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | -0.022268 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | -0.037053 | | 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.033838 | | 1 1 3 1 | 17 18 1 2 | 68 45 | (-) 3500 | 0.022527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.198912 Printed all double excitations greater than 0.020832 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.383884 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.383950 10.447807 Converged root to diff. -0.000066 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -111.309549840823564 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1861 % Double Excitation Contribution (+/-): 0.1102 % / 0.7038 % ||T1||/||T2|| : 11.0390 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 | | 0.932569 | | 3 1 | 2 3 | 32 | | 0.285794 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.025563 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.039321 | | 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | 0.023461 | | 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.019907 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.199184 Printed all double excitations greater than 0.018044 ******************************************************************************* -------------------------- 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= 0.902068 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8183763861 22.2691542707 2 0.8244231257 22.4336944249 3 0.8940280170 24.3277398656 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -110.875123326010097 @@ 4 2 -110.869076586418913 @@ 4 3 -110.799471695093644 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.2692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3625 % Double Excitation Contribution : 10.6375 % ||T1||/||T2|| : 2.8984 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 | | 0.629797 | | 3 2 | 1 1 | 19 | | 0.629797 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.172384 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.101644 | | 3 2 1 1 | 3 1 3 3 | 33 31 | 2373 | 0.072720 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.101644 | | 3 2 1 1 | 1 3 3 3 | 31 33 | 2527 | 0.072720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9243 Printed all single excitations greater than 0.189063 Printed all double excitations greater than 0.065230 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.4337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0394 % Double Excitation Contribution : 4.9606 % ||T1||/||T2|| : 4.3771 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 | | 0.651711 | | 3 2 | 1 1 | 19 | | -0.651711 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.046793 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.046793 | | 3 1 2 1 | 5 24 1 3 | 23 78 | 9803 | 0.055536 | | 2 1 3 1 | 5 16 1 2 | 38 43 | 8138 | -0.055536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9274 Printed all single excitations greater than 0.194976 Printed all double excitations greater than 0.044545 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.3277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.4717 % Double Excitation Contribution : 16.5283 % ||T1||/||T2|| : 2.2473 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.887171 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.262826 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.132980 | | 3 2 1 1 | 3 1 3 3 | 33 31 | 2373 | -0.097331 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.132980 | | 3 2 1 1 | 1 3 3 3 | 31 33 | 2527 | -0.097331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.182726 Printed all double excitations greater than 0.081310 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= 0.894028 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.818392 22.269568 2 0.824427 22.433801 3 0.894054 24.328448 Converged root to diff. -0.000026 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -110.799445654408316 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.2696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3760 % Double Excitation Contribution : 10.6240 % ||T1||/||T2|| : 2.9005 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 | | 0.629862 | | 3 2 | 1 1 | 19 | | 0.629862 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.172167 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.101581 | | 3 2 1 1 | 3 1 3 3 | 33 31 | 2373 | 0.072668 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.101581 | | 3 2 1 1 | 1 3 3 3 | 31 33 | 2527 | 0.072668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9243 Printed all single excitations greater than 0.189078 Printed all double excitations greater than 0.065189 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.4338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0419 % Double Excitation Contribution : 4.9581 % ||T1||/||T2|| : 4.3782 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 | | 0.651724 | | 3 2 | 1 1 | 19 | | -0.651724 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.046782 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.046782 | | 3 1 2 1 | 5 24 1 3 | 23 78 | 9803 | 0.055512 | | 2 1 3 1 | 5 16 1 2 | 38 43 | 8138 | -0.055512 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9274 Printed all single excitations greater than 0.194979 Printed all double excitations greater than 0.044534 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.3284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.4924 % Double Excitation Contribution : 16.5076 % ||T1||/||T2|| : 2.2490 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.887355 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.262496 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.132943 | | 3 2 1 1 | 3 1 3 3 | 33 31 | 2373 | -0.097283 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.132943 | | 3 2 1 1 | 1 3 3 3 | 31 33 | 2527 | -0.097283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.182748 Printed all double excitations greater than 0.081259 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= 0.824427 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.818516 22.272953 2 0.824455 22.434574 Converged root to diff. -0.000028 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -110.869044256366493 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.2730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5012 % Double Excitation Contribution : 10.4988 % ||T1||/||T2|| : 2.9197 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 | | 0.630394 | | 3 2 | 1 1 | 19 | | 0.630394 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.170360 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.100838 | | 3 2 1 1 | 3 1 3 3 | 33 31 | 2373 | 0.072165 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.100838 | | 3 2 1 1 | 1 3 3 3 | 31 33 | 2527 | 0.072165 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9244 Printed all single excitations greater than 0.189210 Printed all double excitations greater than 0.064804 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.4346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0682 % Double Excitation Contribution : 4.9318 % ||T1||/||T2|| : 4.3905 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 | | 0.651824 | | 3 2 | 1 1 | 19 | | -0.651824 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.046577 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.046577 | | 3 1 2 1 | 5 24 1 3 | 23 78 | 9803 | 0.055209 | | 2 1 3 1 | 5 16 1 2 | 38 43 | 8138 | -0.055209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9275 Printed all single excitations greater than 0.195006 Printed all double excitations greater than 0.044416 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.818516 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.818522 22.273130 Converged root to diff. -0.000006 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -110.874977219300291 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.2731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5012 % Double Excitation Contribution : 10.4988 % ||T1||/||T2|| : 2.9197 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 | | 0.630394 | | 3 2 | 1 1 | 19 | | 0.630394 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.170360 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.100838 | | 3 2 1 1 | 3 1 3 3 | 33 31 | 2373 | 0.072165 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.100838 | | 3 2 1 1 | 1 3 3 3 | 31 33 | 2527 | 0.072165 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9244 Printed all single excitations greater than 0.189210 Printed all double excitations greater than 0.064804 ******************************************************************************* -------------------------- 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= 0.884824 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8007783181 21.7902864816 2 0.8155933179 22.1934231315 3 0.8837357541 24.0476731452 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -110.892721393987784 @@ 4 2 -110.877906394248143 @@ 4 3 -110.809763958003913 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.7903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7218 % Double Excitation Contribution (+/-): 0.3048 % / 0.9734 % ||T1||/||T2|| : 8.7883 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 | | 0.625501 | | 2 3 | 2 1 | 35 | | 0.201426 | | 3 2 | 1 1 | 19 | | 0.625501 | | 3 2 | 2 1 | 20 | | 0.201426 | | 4 1 | 1 3 | 13 | | 0.246387 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 24 1 3 | 23 78 | (-) 9803 | -0.025790 | | 2 1 3 1 | 5 16 1 2 | 38 43 | (-) 8138 | -0.025790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.198718 Printed all double excitations greater than 0.022612 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.1934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6906 % Double Excitation Contribution (+/-): 0.3634 % / 2.9460 % ||T1||/||T2|| : 5.4053 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 | | -0.653136 | | 3 2 | 1 1 | 19 | | 0.653136 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.093639 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.053535 | | 3 2 1 1 | 3 1 3 3 | 33 31 | (-) 2373 | -0.038024 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.053535 | | 3 2 1 1 | 1 3 3 3 | 31 33 | (-) 2527 | -0.038024 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9330 Printed all single excitations greater than 0.196663 Printed all double excitations greater than 0.036383 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.0477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7923 % Double Excitation Contribution (+/-): 0.1335 % / 1.0743 % ||T1||/||T2|| : 9.0443 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.960699 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.023455 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.023455 | | 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | -0.031469 | | 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | -0.036933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.198789 Printed all double excitations greater than 0.021979 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= 0.883736 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.800777 21.790241 2 0.815592 22.193389 3 0.883736 24.047669 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -110.809764122976119 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.7902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7218 % Double Excitation Contribution (+/-): 0.3048 % / 0.9734 % ||T1||/||T2|| : 8.7883 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 | | 0.625502 | | 2 3 | 2 1 | 35 | | 0.201426 | | 3 2 | 1 1 | 19 | | 0.625502 | | 3 2 | 2 1 | 20 | | 0.201426 | | 4 1 | 1 3 | 13 | | 0.246382 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 24 1 3 | 23 78 | (-) 9803 | -0.025790 | | 2 1 3 1 | 5 16 1 2 | 38 43 | (-) 8138 | -0.025790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.198718 Printed all double excitations greater than 0.022612 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.1934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6906 % Double Excitation Contribution (+/-): 0.3634 % / 2.9460 % ||T1||/||T2|| : 5.4053 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 | | -0.653136 | | 3 2 | 1 1 | 19 | | 0.653136 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.093639 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.053535 | | 3 2 1 1 | 3 1 3 3 | 33 31 | (-) 2373 | -0.038024 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.053535 | | 3 2 1 1 | 1 3 3 3 | 31 33 | (-) 2527 | -0.038024 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9330 Printed all single excitations greater than 0.196663 Printed all double excitations greater than 0.036383 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.0477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7923 % Double Excitation Contribution (+/-): 0.1334 % / 1.0743 % ||T1||/||T2|| : 9.0443 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.960701 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.023455 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.023455 | | 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | -0.031469 | | 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | -0.036934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.198789 Printed all double excitations greater than 0.021979 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= 0.815592 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.800783 21.790407 2 0.815727 22.197060 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= 0.815727 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.800783 21.790412 2 0.815727 22.197064 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 -110.877772580443960 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.7904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7279 % Double Excitation Contribution (+/-): 0.3031 % / 0.9690 % ||T1||/||T2|| : 8.8098 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 | | 0.625545 | | 2 3 | 2 1 | 35 | | 0.201413 | | 3 2 | 1 1 | 19 | | 0.625545 | | 3 2 | 2 1 | 20 | | 0.201413 | | 4 1 | 1 3 | 13 | | 0.246351 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 24 1 3 | 23 78 | (-) 9803 | -0.025672 | | 2 1 3 1 | 5 16 1 2 | 38 43 | (-) 8138 | -0.025672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.198724 Printed all double excitations greater than 0.022557 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.1971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7308 % Double Excitation Contribution (+/-): 0.3609 % / 2.9083 % ||T1||/||T2|| : 5.4395 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 | | -0.653264 | | 3 2 | 1 1 | 19 | | 0.653264 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.092599 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.053161 | | 3 2 1 1 | 3 1 3 3 | 33 31 | (-) 2373 | -0.037752 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.053161 | | 3 2 1 1 | 1 3 3 3 | 31 33 | (-) 2527 | -0.037752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9331 Printed all single excitations greater than 0.196704 Printed all double excitations greater than 0.036162 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.800783 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.800787 21.790533 Converged root to diff. -0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -110.892712326531850 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.7905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7292 % Double Excitation Contribution (+/-): 0.3027 % / 0.9681 % ||T1||/||T2|| : 8.8142 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 | | 0.625552 | | 2 3 | 2 1 | 35 | | 0.201416 | | 3 2 | 1 1 | 19 | | 0.625552 | | 3 2 | 2 1 | 20 | | 0.201416 | | 4 1 | 1 3 | 13 | | 0.246347 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 24 1 3 | 23 78 | (-) 9803 | -0.025652 | | 2 1 3 1 | 5 16 1 2 | 38 43 | (-) 8138 | -0.025652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.198725 Printed all double excitations greater than 0.022546 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -111.3704908199 Total MP2 energy: -111.6729327698 Total CC2 energy: -111.6741872953 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4763441 | 12.96198 | 104545.435 | 97.11 | | ^1A1 | 2 | 0.5701320 | 15.51408 | 125129.518 | 98.07 | | ^1A1 | 3 | 0.7046284 | 19.17391 | 154648.053 | 96.07 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4477223 | 12.18314 | 98263.678 | 99.34 | | ^3A1 | 2 | 0.4981168 | 13.55445 | 109324.007 | 99.53 | | ^3A1 | 3 | 0.6696390 | 18.22180 | 146968.764 | 98.80 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4470873 | 12.16586 | 98124.317 | 96.89 | | ^1B1 | 2 | 0.6320996 | 17.20030 | 138729.824 | 97.80 | | ^1B1 | 3 | 0.6832003 | 18.59082 | 149945.122 | 95.93 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3849603 | 10.47530 | 84489.024 | 99.51 | | ^3B1 | 2 | 0.5754205 | 15.65799 | 126290.205 | 99.39 | | ^3B1 | 3 | 0.6619582 | 18.01280 | 145283.041 | 98.68 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4470873 | 12.16586 | 98124.317 | 96.89 | | ^1B2 | 2 | 0.6320996 | 17.20030 | 138729.824 | 97.80 | | ^1B2 | 3 | 0.6832003 | 18.59082 | 149945.122 | 95.93 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3849603 | 10.47530 | 84489.024 | 99.51 | | ^3B2 | 2 | 0.5754205 | 15.65799 | 126290.205 | 99.39 | | ^3B2 | 3 | 0.6619582 | 18.01280 | 145283.041 | 98.68 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8291549 | 22.56245 | 181978.465 | 96.99 | | ^1A2 | 2 | 0.8304646 | 22.59809 | 182265.914 | 96.69 | | ^1A2 | 3 | 0.9173253 | 24.96169 | 201329.635 | 96.96 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8040085 | 21.87818 | 176459.463 | 99.14 | | ^3A2 | 2 | 0.8290594 | 22.55985 | 181957.509 | 98.89 | | ^3A2 | 3 | 0.8905618 | 24.23342 | 195455.730 | 99.45 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -111.1978432419 2 ^1A1 -111.1040552562 3 ^1A1 -110.9695589145 1 ^3A1 -111.2264650332 2 ^3A1 -111.1760704615 3 ^3A1 -111.0045483292 1 ^1B1 -111.2271000086 2 ^1B1 -111.0420876998 3 ^1B1 -110.9909870435 1 ^3B1 -111.2892269714 2 ^3B1 -111.0987667758 3 ^3B1 -111.0122290492 1 ^1B2 -111.2271000086 2 ^1B2 -111.0420876998 3 ^1B2 -110.9909870435 1 ^3B2 -111.2892269714 2 ^3B2 -111.0987667758 3 ^3B2 -111.0122290492 1 ^1A2 -110.8450323946 2 ^1A2 -110.8437226779 3 ^1A2 -110.7568619744 1 ^3A2 -110.8701788158 2 ^3A2 -110.8451278750 3 ^3A2 -110.7836254564 Total SCF energy: -111.3704908199 Total RSTAR energy: -111.6741872953 Total CCSD energy: -111.6850758838 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4743463 | 12.90762 | 104106.972 | 95.94 | | ^1A1 | 2 | 0.5650301 | 15.37525 | 124009.766 | 96.71 | | ^1A1 | 3 | 0.7098127 | 19.31499 | 155785.885 | 95.79 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4470290 | 12.16428 | 98111.515 | 99.12 | | ^3A1 | 2 | 0.4975261 | 13.53838 | 109194.366 | 99.32 | | ^3A1 | 3 | 0.6723035 | 18.29431 | 147553.560 | 98.79 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4428814 | 12.05142 | 97201.228 | 95.30 | | ^1B1 | 2 | 0.6302167 | 17.14907 | 138316.586 | 96.76 | | ^1B1 | 3 | 0.6875568 | 18.70937 | 150901.264 | 95.55 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3839920 | 10.44895 | 84276.495 | 99.28 | | ^3B1 | 2 | 0.5728376 | 15.58770 | 125723.322 | 99.07 | | ^3B1 | 3 | 0.6650006 | 18.09559 | 145950.757 | 98.64 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4428814 | 12.05142 | 97201.228 | 95.30 | | ^1B2 | 2 | 0.6302167 | 17.14907 | 138316.586 | 96.76 | | ^1B2 | 3 | 0.6875568 | 18.70937 | 150901.264 | 95.55 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3839920 | 10.44895 | 84276.495 | 99.28 | | ^3B2 | 2 | 0.5728376 | 15.58770 | 125723.322 | 99.07 | | ^3B2 | 3 | 0.6650006 | 18.09559 | 145950.757 | 98.64 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8232964 | 22.40303 | 180692.674 | 93.25 | | ^1A2 | 2 | 0.8266114 | 22.49324 | 181420.225 | 96.08 | | ^1A2 | 3 | 0.9020678 | 24.54651 | 197981.006 | 90.33 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8018005 | 21.81810 | 175974.870 | 98.99 | | ^3A2 | 2 | 0.8207357 | 22.33336 | 180130.673 | 97.93 | | ^3A2 | 3 | 0.8848242 | 24.07729 | 194196.467 | 99.00 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -111.2107296122 2 ^1A1 -111.1200458091 3 ^1A1 -110.9752631575 1 ^3A1 -111.2380469237 2 ^3A1 -111.1875497411 3 ^3A1 -111.0127723884 1 ^1B1 -111.2421944960 2 ^1B1 -111.0548591420 3 ^1B1 -110.9975191294 1 ^3B1 -111.3010839164 2 ^3B1 -111.1122382730 3 ^3B1 -111.0200753003 1 ^1B2 -111.2421944960 2 ^1B2 -111.0548591420 3 ^1B2 -110.9975191294 1 ^3B2 -111.3010839164 2 ^3B2 -111.1122382730 3 ^3B2 -111.0200753003 1 ^1A2 -110.8617794751 2 ^1A2 -110.8584645097 3 ^1A2 -110.7830080404 1 ^3A2 -110.8832753704 2 ^3A2 -110.8643401391 3 ^3A2 -110.8002516687 Total SCF energy: -111.3704908199 Total RSTAR energy: -111.6850758838 Total CC3 energy: -111.6934997121 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4731283 | 12.87448 | 103839.668 | 95.17 | | ^1A1 | 2 | 0.5635584 | 15.33520 | 123686.760 | 96.33 | | ^1A1 | 3 | 0.7086985 | 19.28467 | 155541.350 | 94.54 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4463374 | 12.14546 | 97959.732 | 98.96 | | ^3A1 | 2 | 0.4977079 | 13.54332 | 109234.262 | 99.22 | | ^3A1 | 3 | 0.6723255 | 18.29491 | 147558.381 | 98.42 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4418964 | 12.02461 | 96985.043 | 94.60 | | ^1B1 | 2 | 0.6292490 | 17.12274 | 138104.200 | 96.19 | | ^1B1 | 3 | 0.6865360 | 18.68160 | 150677.243 | 94.27 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3839499 | 10.44781 | 84267.256 | 99.19 | | ^3B1 | 2 | 0.5722536 | 15.57181 | 125595.148 | 98.92 | | ^3B1 | 3 | 0.6643111 | 18.07683 | 145799.441 | 98.24 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4418964 | 12.02461 | 96985.043 | 94.60 | | ^1B2 | 2 | 0.6292490 | 17.12274 | 138104.200 | 96.19 | | ^1B2 | 3 | 0.6865360 | 18.68160 | 150677.243 | 94.27 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3839499 | 10.44781 | 84267.256 | 99.19 | | ^3B2 | 2 | 0.5722536 | 15.57181 | 125595.148 | 98.92 | | ^3B2 | 3 | 0.6643111 | 18.07683 | 145799.441 | 98.24 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8185225 | 22.27313 | 179644.921 | 89.50 | | ^1A2 | 2 | 0.8244555 | 22.43457 | 180947.056 | 95.07 | | ^1A2 | 3 | 0.8940541 | 24.32845 | 196222.183 | 83.49 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8007874 | 21.79053 | 175752.515 | 98.73 | | ^3A2 | 2 | 0.8157271 | 22.19706 | 179031.410 | 96.73 | | ^3A2 | 3 | 0.8837356 | 24.04767 | 193957.541 | 98.79 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -111.2203713672 2 ^1A1 -111.1299413609 3 ^1A1 -110.9848011690 1 ^3A1 -111.2471623257 2 ^3A1 -111.1957917885 3 ^3A1 -111.0211742521 1 ^1B1 -111.2516033388 2 ^1B1 -111.0642506701 3 ^1B1 -111.0069636724 1 ^3B1 -111.3095498408 2 ^3B1 -111.1212461042 3 ^3B1 -111.0291885753 1 ^1B2 -111.2516033388 2 ^1B2 -111.0642506701 3 ^1B2 -111.0069636724 1 ^3B2 -111.3095498408 2 ^3B2 -111.1212461042 3 ^3B2 -111.0291885753 1 ^1A2 -110.8749772193 2 ^1A2 -110.8690442564 3 ^1A2 -110.7994456544 1 ^3A2 -110.8927123265 2 ^3A2 -110.8777725804 3 ^3A2 -110.8097641230 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 8449.218 877.814 Date and time (Linux) : Wed Oct 9 15:26:01 2019 Host name : nazare064.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 2 hours 20 minutes 50 seconds Total wall time used in DALTON: 14 minutes 38 seconds Date and time (Linux) : Wed Oct 9 15:26:01 2019 Host name : nazare064.cluster