************************************************************************ *************** 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 15:12:32 2019 Host name : nazare079.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 1.800 ******************************************************************* *********** 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 0.77156869 Isotope 1 6 : 0.00000000 0.00000000 -1.02843131 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- C 12.000000 O 15.994915 Total mass: 27.994915 amu Natural abundance: 98.663 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVTZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- C 1 6.0000 47 35 [10s5p2d1f|4s3p2d1f] O 1 8.0000 47 35 [10s5p2d1f|4s3p2d1f] ---------------------------------------------------------------------- total: 2 14.0000 94 70 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 C : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.0284313062 O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.7715686938 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 : 0.952519 0.000000 Max interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr) between atoms 2 and 1, "O " and "C ". Min YX interatomic separation is 0.9525 Angstrom ( 1.8000 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 0.952519 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 6.220586 0.000000 1.000000 0.000000 IC 6.220586 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 81242.99 MHz ( 2.709974 cm-1) @ Nuclear repulsion energy : 26.666666666667 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 0.00196171 0.00498618 0.01663210 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: 0.17 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 -20.690547 -11.364354 -1.650955 -0.788165 -0.419139 -0.091740 Huckel EWMO eigenvalues for symmetry : 2 -0.756430 -0.266670 Huckel EWMO eigenvalues for symmetry : 3 -0.756430 -0.266670 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 15:12:32 2019 Host name : nazare079.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 -112.240848414 3.17D+00 -1.12D+02 5 1 1 0 Virial theorem: -V/T = 1.999704 @ MULPOP C 0.24; O -0.24; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -112.666914161 8.23D-01 -4.26D-01 5 1 1 0 Virial theorem: -V/T = 1.979407 @ MULPOP C -0.05; O 0.05; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -112.690092999 1.83D-01 -2.32D-02 5 1 1 0 Virial theorem: -V/T = 1.989211 @ MULPOP C -0.17; O 0.17; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -112.692240694 8.61D-02 -2.15D-03 5 1 1 0 Virial theorem: -V/T = 1.987839 @ MULPOP C -0.15; O 0.15; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -112.692588354 1.66D-02 -3.48D-04 5 1 1 0 Virial theorem: -V/T = 1.988564 @ MULPOP C -0.18; O 0.18; ----------------------------------------------------------------------------- @ 6 -112.692608465 1.97D-03 -2.01D-05 5 1 1 0 Virial theorem: -V/T = 1.988483 @ MULPOP C -0.18; O 0.18; ----------------------------------------------------------------------------- @ 7 -112.692608846 1.79D-04 -3.82D-07 5 1 1 0 Virial theorem: -V/T = 1.988495 @ MULPOP C -0.18; O 0.18; ----------------------------------------------------------------------------- @ 8 -112.692608850 2.88D-05 -3.62D-09 5 1 1 0 Virial theorem: -V/T = 1.988495 @ MULPOP C -0.18; O 0.18; ----------------------------------------------------------------------------- @ 9 -112.692608850 4.90D-06 -9.98D-11 5 1 1 0 Virial theorem: -V/T = 1.988495 @ MULPOP C -0.18; O 0.18; ----------------------------------------------------------------------------- @ 10 -112.692608850 9.07D-07 -1.96D-12 5 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -112.692608849986 9.07D-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 -20.65214594 -11.28199361 -1.64647097 -0.81895206 -0.52808575 0.26492399 0.34180062 0.65253508 0.82213690 0.95788929 1.10205685 1.25865010 1.81862329 1.82103783 2.34053332 2.78557023 3.06072195 3.23140390 3.30250370 3.52521049 3.94713056 5.50293703 5.87001694 6.23662177 6.76439893 2 B1 -0.72867579 0.19958253 0.44082871 0.78114300 1.13371771 1.85284690 2.27237826 2.92954033 3.31739544 3.47085965 3.89687507 4.48623759 5.54768375 6.92632241 7.40863710 7.83743772 3 B2 -0.72867579 0.19958253 0.44082871 0.78114300 1.13371771 1.85284690 2.27237826 2.92954033 3.31739544 3.47085965 3.89687507 4.48623759 5.54768375 6.92632241 7.40863710 7.83743772 4 A2 0.82213690 1.81862329 3.23140390 3.30250370 6.23662177 6.76439893 E(LUMO) : 0.19958253 au (symmetry 3) - E(HOMO) : -0.52808575 au (symmetry 1) ------------------------------------------ gap : 0.72766829 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.392 0.079 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -112.692608849986 @ Nuclear repulsion: 26.666666666667 @ Electronic energy: -139.359275516653 @ Final gradient norm: 0.000000907133 Date and time (Linux) : Wed Oct 9 15:12:32 2019 Host name : nazare079.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 0.0005 0.9981 -0.0455 -0.0149 0.0106 0.1228 -0.0016 2 C :s 0.0015 0.0012 0.4556 0.4218 0.6564 0.2900 0.3286 3 C :s 0.0005 0.0066 -0.0086 0.0006 -0.0147 -0.3313 0.7726 4 C :s 0.0010 -0.0046 -0.1380 -0.1684 0.2591 3.6309 -2.5022 5 C :pz 0.0013 0.0150 0.4694 0.3192 -0.7247 0.1151 -0.2780 6 C :pz -0.0006 -0.0084 -0.1128 -0.0732 0.1010 0.3839 -0.3582 7 C :pz 0.0003 -0.0047 -0.1483 -0.1301 0.1308 1.7097 1.4812 8 C :dxx -0.0000 -0.0005 -0.0098 -0.0059 0.0069 -0.0419 0.1058 9 C :dyy -0.0000 -0.0005 -0.0098 -0.0059 0.0069 -0.0419 0.1058 10 C :dzz -0.0003 0.0020 0.0226 0.0140 -0.0127 -0.0356 0.0644 11 C :dxx 0.0001 0.0012 -0.0126 -0.0026 0.0029 -0.3073 0.6129 12 C :dyy 0.0001 0.0012 -0.0126 -0.0026 0.0029 -0.3073 0.6129 13 C :dzz -0.0002 0.0018 0.0125 0.0070 -0.0128 -0.1345 0.7029 14 C :fxxz 0.0002 0.0003 -0.0005 -0.0010 -0.0012 -0.0117 0.0238 15 C :fyyz 0.0002 0.0003 -0.0005 -0.0010 -0.0012 -0.0117 0.0238 16 C :fzzz -0.0001 0.0008 0.0063 0.0035 -0.0040 0.0076 0.0278 17 O :s 0.9953 -0.0037 -0.0350 -0.0178 0.0079 -0.0257 0.0258 18 O :s -0.0136 -0.0052 0.7435 -0.5021 -0.1142 -0.3511 -0.0108 19 O :s 0.0071 0.0005 -0.0127 -0.0096 0.0032 0.2127 0.0738 20 O :s -0.0036 0.0007 -0.1508 -0.1200 -0.0383 -3.5045 -1.4957 21 O :pz -0.0056 -0.0048 -0.3541 -0.8562 0.2605 -0.0875 0.1160 22 O :pz 0.0045 0.0064 0.1154 0.1008 -0.0514 0.0875 -0.1777 23 O :pz 0.0027 0.0021 0.1146 0.1045 -0.0236 0.5045 0.2394 24 O :dxx 0.0009 0.0002 -0.0017 -0.0038 0.0015 0.0224 0.0069 25 O :dyy 0.0009 0.0002 -0.0017 -0.0038 0.0015 0.0224 0.0069 26 O :dzz 0.0016 0.0008 0.0101 0.0075 -0.0043 0.0192 -0.0002 27 O :dxx 0.0026 0.0001 -0.0101 -0.0143 0.0083 0.1880 0.0502 28 O :dyy 0.0026 0.0001 -0.0101 -0.0143 0.0083 0.1880 0.0502 29 O :dzz 0.0022 -0.0011 -0.0019 -0.0040 0.0021 0.1374 0.1093 Orbital 8 9 10 11 12 13 14 1 C :s -0.3119 0.0000 0.1413 0.2900 -0.3814 -0.0000 0.0175 2 C :s -1.2781 0.0000 0.5171 1.1542 -2.3482 -0.0000 -0.3708 3 C :s -0.6836 -0.0000 -0.5340 0.7697 1.9905 0.0000 0.9030 4 C :s 1.4336 0.0000 2.4410 1.8399 -2.1842 0.0000 0.0789 5 C :pz -0.0637 0.0000 -0.0584 0.2285 0.3463 -0.0000 -1.7526 6 C :pz -0.8473 -0.0000 -0.7065 0.8689 1.1569 0.0000 2.2355 7 C :pz 0.3300 -0.0000 1.5815 1.6187 0.5772 -0.0000 0.3126 8 C :dxx -0.0458 0.0147 -0.0682 0.0497 0.2382 -0.0213 -0.0017 9 C :dyy -0.0458 -0.0147 -0.0682 0.0497 0.2382 0.0213 -0.0017 10 C :dzz -0.0624 -0.0000 -0.0417 0.1633 0.2638 0.0000 0.2975 11 C :dxx -0.4289 -0.4919 -0.6995 0.6549 1.4180 0.2654 0.6340 12 C :dyy -0.4289 0.4919 -0.6995 0.6549 1.4180 -0.2654 0.6340 13 C :dzz -0.4632 -0.0000 0.4506 0.3270 2.0374 -0.0000 -0.3356 14 C :fxxz 0.0343 -0.0152 0.0455 -0.0763 -0.0183 -0.0381 -0.1974 15 C :fyyz 0.0343 0.0152 0.0455 -0.0763 -0.0183 0.0381 -0.1974 16 C :fzzz 0.0641 0.0000 0.1214 -0.0258 0.0045 -0.0000 -0.1918 17 O :s -0.0533 -0.0000 -0.0696 0.2006 -0.0781 0.0000 0.1806 18 O :s -0.0052 -0.0000 0.1073 0.9736 -0.2289 0.0000 0.9457 19 O :s 0.2010 0.0000 0.1321 1.3177 -0.1117 -0.0000 0.6937 20 O :s 0.6451 0.0000 -2.9489 -11.1445 -3.0245 0.0000 -3.7876 21 O :pz 0.1914 0.0000 -0.2882 0.3287 -0.1556 -0.0000 -0.3828 22 O :pz 0.7808 -0.0000 0.3074 -0.3038 0.3401 -0.0000 -0.7304 23 O :pz -2.4138 -0.0000 -0.3750 2.3829 1.2601 -0.0000 2.0071 24 O :dxx 0.0320 -0.0079 0.0201 0.1084 0.0002 0.0054 0.0650 25 O :dyy 0.0320 0.0079 0.0201 0.1084 0.0002 -0.0054 0.0650 26 O :dzz 0.0104 -0.0000 0.0156 0.1010 -0.0237 -0.0000 0.0151 27 O :dxx 0.1505 -0.0330 0.1256 1.0073 -0.0768 -0.5249 0.7040 28 O :dyy 0.1505 0.0330 0.1256 1.0073 -0.0768 0.5249 0.7040 29 O :dzz 0.2386 -0.0000 0.1829 1.0593 -0.1624 -0.0000 -0.0678 30 O :fxxz -0.0450 -0.0020 0.0062 0.0188 -0.0219 0.0021 0.0170 31 O :fyyz -0.0450 0.0020 0.0062 0.0188 -0.0219 -0.0021 0.0170 32 O :fzzz -0.0681 -0.0000 -0.0233 0.0484 -0.0089 -0.0000 0.1011 Orbital 15 1 C :s -0.5915 2 C :s -2.5184 3 C :s -2.1557 4 C :s 0.8100 5 C :pz 0.9490 6 C :pz -5.7325 7 C :pz -0.9329 8 C :dxx -0.2380 9 C :dyy -0.2380 10 C :dzz -0.2005 11 C :dxx -0.6809 12 C :dyy -0.6809 13 C :dzz -1.7104 14 C :fxxz 0.1335 15 C :fyyz 0.1335 16 C :fzzz 0.2340 17 O :s 0.0351 18 O :s 0.0395 19 O :s 0.3177 20 O :s 6.3149 21 O :pz -1.3097 22 O :pz 0.5804 23 O :pz -2.5630 24 O :dxx 0.0247 25 O :dyy 0.0247 26 O :dzz 0.0433 27 O :dxx 0.0986 28 O :dyy 0.0986 29 O :dzz 0.9185 30 O :fxxz -0.0626 31 O :fyyz -0.0626 32 O :fzzz -0.1580 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :px 0.5248 -0.5559 0.2920 0.3202 -0.2933 -4.2796 1.5690 2 C :px -0.0680 0.2870 1.6806 -0.3100 -0.2693 7.3021 -0.6531 3 C :px -0.1196 -0.9546 -1.0691 -1.3118 -0.3925 0.7305 0.1750 4 C :dxz 0.0378 0.0212 0.0284 -0.0581 -0.0322 0.0679 -0.0227 5 C :dxz 0.0390 -0.0458 0.0076 -0.7124 -1.6664 0.6612 1.3375 6 C :fxxx -0.0003 -0.0262 -0.1104 0.0170 0.0001 -0.4890 0.1042 7 C :fxyy -0.0003 -0.0262 -0.1104 0.0170 0.0001 -0.4890 0.1042 8 C :fxzz 0.0092 -0.0299 -0.0993 -0.0819 -0.1159 -0.3768 0.3304 9 O :px 0.8047 0.5111 -0.1383 -0.3609 0.0578 -0.0371 -0.3431 10 O :px -0.0234 -0.1081 0.0835 -0.8604 1.2958 -0.3936 -0.0496 11 O :px -0.0580 0.5052 -0.3954 2.3789 0.7643 -0.6770 -1.4153 12 O :dxz -0.0169 0.0070 -0.0219 0.0242 0.0264 0.0035 0.0041 13 O :dxz -0.0299 -0.0169 -0.0028 -0.2519 -0.2139 0.5434 1.6650 14 O :fxxx 0.0008 0.0100 -0.0083 0.0640 -0.0722 0.0189 -0.0274 15 O :fxyy 0.0008 0.0100 -0.0083 0.0640 -0.0722 0.0189 -0.0274 16 O :fxzz 0.0065 0.0112 -0.0143 0.0897 -0.0466 -0.0694 -0.0746 Orbital 8 9 10 11 1 C :px -0.0000 0.0791 0.0169 -1.0950 2 C :px 0.0000 -0.2917 -1.2987 6.7511 3 C :px 0.0000 0.2453 -0.2029 -0.4408 4 C :dxz 0.0000 -0.6708 -0.3145 -0.0631 5 C :dxz -0.0000 1.0837 -0.1658 0.2643 6 C :fxxx -0.2021 -0.0075 0.2996 -0.9447 7 C :fxyy 0.6063 -0.0075 0.2996 -0.9447 8 C :fxzz -0.0000 0.7246 -0.3194 -0.8658 9 O :px 0.0000 1.1797 3.2816 1.4091 10 O :px 0.0000 -2.4900 -4.5855 -2.1997 11 O :px -0.0000 -0.6548 -0.1059 -0.3657 12 O :dxz 0.0000 0.0552 0.0238 0.0127 13 O :dxz -0.0000 0.1865 -0.2899 0.0177 14 O :fxxx -0.0108 0.1370 0.3369 0.1419 15 O :fxyy 0.0325 0.1370 0.3369 0.1419 16 O :fxzz 0.0000 0.0239 0.4596 0.1326 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :py 0.5248 -0.5559 0.2920 0.3202 -0.2933 -4.2796 1.5690 2 C :py -0.0680 0.2870 1.6806 -0.3100 -0.2693 7.3021 -0.6531 3 C :py -0.1196 -0.9546 -1.0691 -1.3118 -0.3925 0.7305 0.1750 4 C :dyz 0.0378 0.0212 0.0284 -0.0581 -0.0322 0.0679 -0.0227 5 C :dyz 0.0390 -0.0458 0.0076 -0.7124 -1.6664 0.6612 1.3375 6 C :fxxy -0.0003 -0.0262 -0.1104 0.0170 0.0001 -0.4890 0.1042 7 C :fyyy -0.0003 -0.0262 -0.1104 0.0170 0.0001 -0.4890 0.1042 8 C :fyzz 0.0092 -0.0299 -0.0993 -0.0819 -0.1159 -0.3768 0.3304 9 O :py 0.8047 0.5111 -0.1383 -0.3609 0.0578 -0.0371 -0.3431 10 O :py -0.0234 -0.1081 0.0835 -0.8604 1.2958 -0.3936 -0.0496 11 O :py -0.0580 0.5052 -0.3954 2.3789 0.7643 -0.6770 -1.4153 12 O :dyz -0.0169 0.0070 -0.0219 0.0242 0.0264 0.0035 0.0041 13 O :dyz -0.0299 -0.0169 -0.0028 -0.2519 -0.2139 0.5434 1.6650 14 O :fxxy 0.0008 0.0100 -0.0083 0.0640 -0.0722 0.0189 -0.0274 15 O :fyyy 0.0008 0.0100 -0.0083 0.0640 -0.0722 0.0189 -0.0274 16 O :fyzz 0.0065 0.0112 -0.0143 0.0897 -0.0466 -0.0694 -0.0746 Orbital 8 9 10 11 1 C :py -0.0000 0.0791 0.0169 -1.0950 2 C :py -0.0000 -0.2917 -1.2987 6.7511 3 C :py 0.0000 0.2453 -0.2029 -0.4408 4 C :dyz -0.0000 -0.6708 -0.3145 -0.0631 5 C :dyz -0.0000 1.0837 -0.1658 0.2643 6 C :fxxy 0.6063 -0.0075 0.2996 -0.9447 7 C :fyyy -0.2021 -0.0075 0.2996 -0.9447 8 C :fyzz -0.0000 0.7246 -0.3194 -0.8658 9 O :py 0.0000 1.1797 3.2816 1.4091 10 O :py 0.0000 -2.4900 -4.5855 -2.1997 11 O :py -0.0000 -0.6548 -0.1059 -0.3657 12 O :dyz 0.0000 0.0552 0.0238 0.0127 13 O :dyz -0.0000 0.1865 -0.2899 0.0177 14 O :fxxy 0.0325 0.1370 0.3369 0.1419 15 O :fyyy -0.0108 0.1370 0.3369 0.1419 16 O :fyzz 0.0000 0.0239 0.4596 0.1326 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 C :dxy -0.0293 0.0426 -1.1193 0.2683 0.3764 0.1026 2 C :dxy 0.9839 -0.5307 0.4970 -0.3967 0.0553 0.2169 3 C :fxyz 0.0303 0.0761 -0.2331 -1.1266 0.5599 0.2715 4 O :dxy 0.0157 -0.0107 -0.0343 -0.0185 -0.3909 1.1129 5 O :dxy 0.0659 1.0499 0.2249 0.6881 -0.1711 -0.8032 6 O :fxyz 0.0040 -0.0041 0.0964 -0.0137 1.0769 0.4449 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 15:12:32 2019 Host name : nazare079.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 -20.6521 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.2820 In total frozen-core per symmetry-class: 2 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 111 Number of t2 amplitudes : 13554 Total number of amplitudes in ccsd : 13665 Iter. 1: Coupled cluster MP2 energy : -113.0231359365625252 Iter. 1: Coupled cluster CC2 energy : -113.0229929506963771 Iter. 2: Coupled cluster CC2 energy : -113.0261494563448537 Iter. 3: Coupled cluster CC2 energy : -113.0267507306476915 Iter. 4: Coupled cluster CC2 energy : -113.0266558115774842 Iter. 5: Coupled cluster CC2 energy : -113.0266512212876648 Iter. 6: Coupled cluster CC2 energy : -113.0266538238999203 Iter. 7: Coupled cluster CC2 energy : -113.0266538071732612 Iter. 8: Coupled cluster CC2 energy : -113.0266537442089145 Iter. 9: Coupled cluster CC2 energy : -113.0266537466023493 CC2 energy converged to within 0.10D-07 is -113.026653746602 Final 2-norm of the CC vector function: 5.40063359D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.6926088500 Total MP2 energy: -113.0231359366 Total CC2 energy: -113.0266537466 +--------------------------------------------+ ! 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. 97 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5054021040 13.7526908338 2 0.5412611708 14.7284656752 3 0.5814097471 15.8209640129 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.521251642554702 @@ 1 2 -112.485392575851307 @@ 1 3 -112.445243999459677 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3537 % Double Excitation Contribution : 3.6463 % ||T1||/||T2|| : 5.1406 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 | | 0.963296 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.061461 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.067520 | | 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | -0.047375 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | 0.064422 | | 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | -0.047375 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | 0.064422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.196320 Printed all double excitations greater than 0.038190 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2897 % Double Excitation Contribution : 2.7103 % ||T1||/||T2|| : 5.9914 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.656728 | | 2 2 | 2 1 | 83 | | 0.215253 | | 3 3 | 1 1 | 97 | | 0.656733 | | 3 3 | 2 1 | 98 | | -0.215268 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.046428 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.046424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.197271 Printed all double excitations greater than 0.032926 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4495 % Double Excitation Contribution : 2.5505 % ||T1||/||T2|| : 6.1813 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 | | 0.946929 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.078931 | | 2 1 2 1 | 2 2 1 3 | 83 56 | 3459 | 0.041536 | | 3 1 3 1 | 2 2 1 3 | 98 56 | 4809 | 0.041537 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.036313 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.036313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9534 Printed all single excitations greater than 0.197433 Printed all double excitations greater than 0.031940 -------------------------- 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. 97 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4668389667 12.7033344880 2 0.4749078629 12.9229003222 3 0.5011485347 13.6369453232 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.559814779866755 @@ 1 2 -112.551745883683793 @@ 1 3 -112.525505211930337 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2958 % Double Excitation Contribution (+/-): 0.2850 % / 0.4192 % ||T1||/||T2|| : 11.8745 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.625470 | | 2 2 | 2 1 | 83 | | -0.251781 | | 3 3 | 1 1 | 97 | | 0.625463 | | 3 3 | 2 1 | 98 | | -0.251776 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | 0.028896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.199295 Printed all double excitations greater than 0.016783 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0815 % Double Excitation Contribution (+/-): 0.2606 % / 0.6579 % ||T1||/||T2|| : 10.3865 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 | | 0.945604 | | 1 1 | 2 3 | 56 | | -0.245835 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.027323 | | 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | 0.021682 | | 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | -0.020357 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (+) 3458 | 0.019567 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | 0.028600 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | -0.020357 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (+) 4808 | 0.019567 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | 0.028600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.199079 Printed all double excitations greater than 0.019167 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2110 % Double Excitation Contribution (+/-): 0.1906 % / 0.5983 % ||T1||/||T2|| : 11.2137 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.649691 | | 2 2 | 2 1 | 83 | | 0.237354 | | 3 3 | 1 1 | 97 | | 0.649683 | | 3 3 | 2 1 | 98 | | -0.237346 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.035444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.199209 Printed all double excitations greater than 0.017765 ******************************************************************************* -------------------------- 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. 46 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3905797974 10.6282169331 2 0.5904375868 16.0666240256 3 0.6113778212 16.6364367908 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.636073949152603 @@ 2 2 -112.436216159831659 @@ 2 3 -112.415275925376633 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5958 % Double Excitation Contribution : 3.4042 % ||T1||/||T2|| : 5.3268 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 | | 0.939857 | | 2 1 | 2 3 | 32 | | -0.206236 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.047706 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.043121 | | 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | 0.046936 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.056147 | | 1 1 2 1 | 14 17 1 2 | 59 44 | 3413 | 0.037818 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | -0.041375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.196566 Printed all double excitations greater than 0.036901 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9169 % Double Excitation Contribution : 5.0831 % ||T1||/||T2|| : 4.3212 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 | | 0.836476 | | 2 1 | 2 2 | 17 | | -0.242596 | | 2 1 | 1 3 | 31 | | 0.217152 | | 2 1 | 2 3 | 32 | | 0.352296 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.089029 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.074608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.194851 Printed all double excitations greater than 0.045091 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.6364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7595 % Double Excitation Contribution : 3.2405 % ||T1||/||T2|| : 5.4643 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 | | -0.380687 | | 2 1 | 2 3 | 32 | | 0.886774 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.047828 | | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.037950 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.066809 | | 2 1 1 1 | 14 19 1 2 | 14 46 | 3524 | 0.038823 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.039795 | | 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | -0.039590 | | 1 1 2 1 | 23 18 1 2 | 68 45 | 3500 | 0.037651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.196733 Printed all double excitations greater than 0.036003 ******************************************************************************* -------------------------- 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. 46 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2970563060 8.0833132737 2 0.5445738945 14.8186094726 3 0.5825760585 15.8527009596 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.729597440633313 @@ 2 2 -112.482079852150974 @@ 2 3 -112.444077688094140 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4081 % Double Excitation Contribution (+/-): 0.1463 % / 0.4457 % ||T1||/||T2|| : 12.9593 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 | | 0.924474 | | 2 1 | 2 3 | 32 | | -0.341855 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.015831 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.018297 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | 0.019613 | | 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | -0.015786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.199407 Printed all double excitations greater than 0.015387 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4813 % Double Excitation Contribution (+/-): 0.4510 % / 1.0676 % ||T1||/||T2|| : 8.0528 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 | | 0.920224 | | 2 1 | 2 2 | 17 | | -0.322280 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.035119 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | 0.033374 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.041244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.198476 Printed all double excitations greater than 0.024647 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2266 % Double Excitation Contribution (+/-): 0.1902 % / 0.5832 % ||T1||/||T2|| : 11.3272 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 | | 0.341562 | | 2 1 | 2 3 | 32 | | 0.918617 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 14 17 1 2 | 59 44 | (+) 3413 | 0.020187 | | 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | -0.025522 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.021503 | | 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.023466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.199225 Printed all double excitations greater than 0.017588 ******************************************************************************* -------------------------- 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. 52 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3905797974 10.6282169331 2 0.5904375868 16.0666240256 3 0.6113778212 16.6364367908 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.636073949152603 @@ 3 2 -112.436216159831659 @@ 3 3 -112.415275925376619 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5958 % Double Excitation Contribution : 3.4042 % ||T1||/||T2|| : 5.3268 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 | | 0.939857 | | 3 1 | 2 3 | 32 | | -0.206236 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.047706 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.043121 | | 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | 0.046936 | | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | -0.041375 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.056147 | | 1 1 3 1 | 23 17 1 2 | 74 44 | 3428 | 0.037818 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.196566 Printed all double excitations greater than 0.036901 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9169 % Double Excitation Contribution : 5.0831 % ||T1||/||T2|| : 4.3212 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 | | 0.836476 | | 3 1 | 2 2 | 17 | | -0.242596 | | 3 1 | 1 3 | 31 | | 0.217152 | | 3 1 | 2 3 | 32 | | 0.352296 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.074608 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.089029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.194851 Printed all double excitations greater than 0.045091 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.6364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7595 % Double Excitation Contribution : 3.2405 % ||T1||/||T2|| : 5.4643 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 | | -0.380687 | | 3 1 | 2 3 | 32 | | 0.886774 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.039795 | | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.037950 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.066809 | | 3 1 1 1 | 14 19 2 2 | 29 46 | 3539 | 0.038823 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.047828 | | 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | -0.039590 | | 1 1 3 1 | 17 18 1 2 | 68 45 | 3500 | 0.037651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.196733 Printed all double excitations greater than 0.036003 ******************************************************************************* -------------------------- 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. 52 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2970563060 8.0833132737 2 0.5445738945 14.8186094726 3 0.5825760585 15.8527009596 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.729597440633327 @@ 3 2 -112.482079852150989 @@ 3 3 -112.444077688094126 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4081 % Double Excitation Contribution (+/-): 0.1463 % / 0.4457 % ||T1||/||T2|| : 12.9593 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 | | 0.924474 | | 3 1 | 2 3 | 32 | | -0.341855 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.015831 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.018297 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | 0.019613 | | 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | -0.015786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.199407 Printed all double excitations greater than 0.015387 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4813 % Double Excitation Contribution (+/-): 0.4510 % / 1.0676 % ||T1||/||T2|| : 8.0528 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 | | 0.920224 | | 3 1 | 2 2 | 17 | | -0.322280 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.041244 | | 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.035119 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | -0.033374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.198476 Printed all double excitations greater than 0.024647 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2266 % Double Excitation Contribution (+/-): 0.1902 % / 0.5832 % ||T1||/||T2|| : 11.3272 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 | | 0.341562 | | 3 1 | 2 3 | 32 | | 0.918617 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 23 17 1 2 | 74 44 | (+) 3428 | 0.020187 | | 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | -0.025522 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.021503 | | 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.023466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.199225 Printed all double excitations greater than 0.017588 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11460 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 20 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5308250514 14.4444844219 2 0.5412612452 14.7284677015 3 0.7961068870 21.6631703746 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.495828695202363 @@ 4 2 -112.485392501387679 @@ 4 3 -112.230546859592664 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1613 % Double Excitation Contribution : 2.8387 % ||T1||/||T2|| : 5.8504 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 | | -0.651599 | | 2 3 | 2 1 | 35 | | 0.223519 | | 3 2 | 1 1 | 19 | | 0.651624 | | 3 2 | 2 1 | 20 | | -0.223526 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.041090 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.041090 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.041090 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.041090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.197141 Printed all double excitations greater than 0.033697 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6950 % Double Excitation Contribution : 3.3050 % ||T1||/||T2|| : 5.4090 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 | | 0.654727 | | 2 3 | 2 1 | 35 | | -0.214612 | | 3 2 | 1 1 | 19 | | 0.654714 | | 3 2 | 2 1 | 20 | | -0.214606 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.048775 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.043804 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.048778 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.043801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.196667 Printed all double excitations greater than 0.036360 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.6632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7682 % Double Excitation Contribution : 4.2318 % ||T1||/||T2|| : 4.7571 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 | | 0.209938 | | 2 3 | 2 1 | 35 | | 0.656955 | | 3 2 | 1 1 | 19 | | 0.209949 | | 3 2 | 2 1 | 20 | | 0.656986 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 27 3 3 | 16 81 | 9940 | 0.051049 | | 3 1 2 1 | 13 19 1 2 | 31 46 | 8275 | 0.054494 | | 3 1 2 1 | 13 27 1 3 | 31 81 | 9955 | 0.054493 | | 2 1 3 1 | 13 19 1 2 | 46 46 | 8290 | 0.051050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.195722 Printed all double excitations greater than 0.041143 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22872 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 20 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5011489141 13.6369556470 2 0.5300423597 14.4231862982 3 0.7880778353 21.4446887630 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.525504832538431 @@ 4 2 -112.496611386871464 @@ 4 3 -112.238575911329576 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2110 % Double Excitation Contribution (+/-): 0.1906 % / 0.5983 % ||T1||/||T2|| : 11.2137 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 | | 0.649686 | | 2 3 | 2 1 | 35 | | -0.237341 | | 3 2 | 1 1 | 19 | | 0.649690 | | 3 2 | 2 1 | 20 | | -0.237348 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.018955 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.018952 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.199209 Printed all double excitations greater than 0.017765 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0043 % Double Excitation Contribution (+/-): 0.2232 % / 0.7724 % ||T1||/||T2|| : 9.9717 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 | | 0.657997 | | 2 3 | 2 1 | 35 | | -0.224638 | | 3 2 | 1 1 | 19 | | -0.657987 | | 3 2 | 2 1 | 20 | | 0.224637 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.023230 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.023230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.199002 Printed all double excitations greater than 0.019957 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7280 % Double Excitation Contribution (+/-): 0.3162 % / 0.9558 % ||T1||/||T2|| : 8.8101 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 | | 0.233528 | | 2 3 | 2 1 | 35 | | 0.659869 | | 3 2 | 1 1 | 19 | | 0.233612 | | 3 2 | 2 1 | 20 | | 0.660087 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 27 3 3 | 16 81 | (-) 9940 | -0.024045 | | 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | -0.025810 | | 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | -0.025799 | | 2 1 3 1 | 13 19 1 2 | 46 46 | (-) 8290 | -0.024056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198724 Printed all double excitations greater than 0.022556 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 111 Number of t2 amplitudes : 13554 Total number of amplitudes in ccsd : 13665 Iter. 1: Coupled cluster RSTAR energy : -113.0266537466023493 Iter. 1: Coupled cluster CCSD energy : -113.0251504741020199 Iter. 2: Coupled cluster CCSD energy : -113.0313656287471957 Iter. 3: Coupled cluster CCSD energy : -113.0317914991092749 Iter. 4: Coupled cluster CCSD energy : -113.0317882273977972 Iter. 5: Coupled cluster CCSD energy : -113.0318069381717692 Iter. 6: Coupled cluster CCSD energy : -113.0318026793801920 Iter. 7: Coupled cluster CCSD energy : -113.0318022938529623 Iter. 8: Coupled cluster CCSD energy : -113.0318021744022445 Iter. 9: Coupled cluster CCSD energy : -113.0318020812903939 Iter. 10: Coupled cluster CCSD energy : -113.0318020614237753 Iter. 11: Coupled cluster CCSD energy : -113.0318020527313649 CCSD energy converged to within 0.10D-07 is -113.031802052731 Final 2-norm of the CC vector function: 1.28355672D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.6926088500 Total RSTAR energy: -113.0266537466 Total CCSD energy: -113.0318020527 +--------------------------------------------+ ! 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 0.5033069524 13.6956788584 2 0.5286954409 14.3865347728 3 0.5758975733 15.6709701317 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.528495100289817 @@ 1 2 -112.503106611817927 @@ 1 3 -112.455904479466639 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5301 % Double Excitation Contribution : 5.4699 % ||T1||/||T2|| : 4.1571 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 | | 0.954400 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.065775 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.080178 | | 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.050134 | | 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | -0.057768 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | 0.078494 | | 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | -0.057768 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | 0.078494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.194453 Printed all double excitations greater than 0.046776 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0943 % Double Excitation Contribution : 4.9057 % ||T1||/||T2|| : 4.4028 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.645162 | | 2 2 | 2 1 | 83 | | 0.223461 | | 3 3 | 1 1 | 97 | | 0.645162 | | 3 3 | 2 1 | 98 | | -0.223461 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.056854 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.056854 | | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.051867 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | -0.049663 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.051867 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.049663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.195033 Printed all double excitations greater than 0.044298 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3943 % Double Excitation Contribution : 4.6057 % ||T1||/||T2|| : 4.5511 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 | | 0.937148 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.103049 | | 2 1 2 1 | 2 2 1 3 | 83 56 | 3459 | 0.046544 | | 3 1 3 1 | 2 2 1 3 | 98 56 | 4809 | 0.046544 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.061705 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.061705 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9491 Printed all single excitations greater than 0.195340 Printed all double excitations greater than 0.042922 -------------------------- 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 0.4581368963 12.4665391057 2 0.4741440421 12.9021157017 3 0.4938008513 13.4370046869 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.573665156440697 @@ 1 2 -112.557658010584163 @@ 1 3 -112.538001201468745 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1232 % Double Excitation Contribution (+/-): 0.3033 % / 0.5734 % ||T1||/||T2|| : 10.6328 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.625247 | | 2 2 | 2 1 | 83 | | -0.254251 | | 3 3 | 1 1 | 97 | | 0.625247 | | 3 3 | 2 1 | 98 | | -0.254251 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | 0.029784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9550 Printed all single excitations greater than 0.199121 Printed all double excitations greater than 0.018727 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7262 % Double Excitation Contribution (+/-): 0.2417 % / 1.0322 % ||T1||/||T2|| : 8.8035 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 | | 0.947500 | | 1 1 | 2 3 | 56 | | -0.226727 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.032294 | | 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | 0.025933 | | 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | -0.026496 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | 0.035915 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | -0.026496 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | 0.035915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.198722 Printed all double excitations greater than 0.022573 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0157 % Double Excitation Contribution (+/-): 0.1627 % / 0.8216 % ||T1||/||T2|| : 10.0298 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.646819 | | 2 2 | 2 1 | 83 | | 0.241707 | | 3 3 | 1 1 | 97 | | 0.646819 | | 3 3 | 2 1 | 98 | | -0.241707 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.039383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.199013 Printed all double excitations greater than 0.019842 ******************************************************************************* -------------------------- 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 0.3869456021 10.5293254477 2 0.5899706553 16.0539181748 3 0.6102704415 16.6063034566 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.644856450609211 @@ 2 2 -112.441831397401984 @@ 2 3 -112.421531611196002 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7183 % Double Excitation Contribution : 5.2817 % ||T1||/||T2|| : 4.2348 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 | | 0.932542 | | 2 1 | 2 3 | 32 | | -0.203404 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.057454 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.053299 | | 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | 0.059540 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.086710 | | 1 1 2 1 | 14 17 1 2 | 59 44 | 3413 | 0.048452 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | -0.051090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.194647 Printed all double excitations greater than 0.045964 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2473 % Double Excitation Contribution : 6.7527 % ||T1||/||T2|| : 3.7160 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 | | 0.778055 | | 2 1 | 2 2 | 17 | | -0.243890 | | 2 1 | 1 3 | 31 | | 0.203306 | | 2 1 | 2 3 | 32 | | 0.453049 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.087894 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.073938 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.063618 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.072330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.193129 Printed all double excitations greater than 0.051972 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.6063 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9502 % Double Excitation Contribution : 5.0498 % ||T1||/||T2|| : 4.3362 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 | | -0.464409 | | 2 1 | 2 3 | 32 | | 0.832997 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.058242 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.092537 | | 2 1 1 1 | 14 19 1 2 | 14 46 | 3524 | 0.049206 | | 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | -0.047474 | | 1 1 2 1 | 23 18 1 2 | 68 45 | 3500 | 0.050850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.194885 Printed all double excitations greater than 0.044944 ******************************************************************************* -------------------------- 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 0.2964049399 8.0655887001 2 0.5460188652 14.8579291275 3 0.5789090612 15.7529168858 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.735397112875702 @@ 2 2 -112.485783187506016 @@ 2 3 -112.452892991572028 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1514 % Double Excitation Contribution (+/-): 0.1357 % / 0.7129 % ||T1||/||T2|| : 10.8090 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 | | 0.922832 | | 2 1 | 2 3 | 32 | | -0.342445 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.021987 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.024642 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | 0.027683 | | 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | -0.020644 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | 0.018765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.199150 Printed all double excitations greater than 0.018424 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8579 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3997 % Double Excitation Contribution (+/-): 0.3350 % / 1.2652 % ||T1||/||T2|| : 7.8415 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 | | 0.914643 | | 2 1 | 2 2 | 17 | | -0.334066 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.032595 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | 0.027492 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.040790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.198393 Printed all double excitations greater than 0.025300 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7398 % Double Excitation Contribution (+/-): 0.1857 % / 1.0746 % ||T1||/||T2|| : 8.8515 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 | | 0.340623 | | 2 1 | 2 3 | 32 | | 0.920353 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | -0.044325 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.029794 | | 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.033865 | | 1 1 2 1 | 23 18 1 2 | 68 45 | (-) 3500 | -0.024599 | | 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | -0.023253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.198736 Printed all double excitations greater than 0.022452 ******************************************************************************* -------------------------- 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 0.3869456021 10.5293254477 2 0.5899706553 16.0539181748 3 0.6102704415 16.6063034566 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.644856450609211 @@ 3 2 -112.441831397401984 @@ 3 3 -112.421531611196002 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7183 % Double Excitation Contribution : 5.2817 % ||T1||/||T2|| : 4.2348 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 | | 0.932542 | | 3 1 | 2 3 | 32 | | -0.203404 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.057454 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.053299 | | 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | 0.059540 | | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | -0.051090 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.086710 | | 1 1 3 1 | 23 17 1 2 | 74 44 | 3428 | 0.048452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.194647 Printed all double excitations greater than 0.045964 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2473 % Double Excitation Contribution : 6.7527 % ||T1||/||T2|| : 3.7160 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 | | 0.778055 | | 3 1 | 2 2 | 17 | | -0.243890 | | 3 1 | 1 3 | 31 | | 0.203306 | | 3 1 | 2 3 | 32 | | 0.453049 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.063618 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.073938 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.087894 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.072330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.193129 Printed all double excitations greater than 0.051972 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.6063 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9502 % Double Excitation Contribution : 5.0498 % ||T1||/||T2|| : 4.3362 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 | | -0.464409 | | 3 1 | 2 3 | 32 | | 0.832997 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.092537 | | 3 1 1 1 | 14 19 2 2 | 29 46 | 3539 | 0.049206 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.058242 | | 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | -0.047474 | | 1 1 3 1 | 17 18 1 2 | 68 45 | 3500 | 0.050850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.194885 Printed all double excitations greater than 0.044944 ******************************************************************************* -------------------------- 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 0.2964049399 8.0655887001 2 0.5460188652 14.8579291275 3 0.5789090612 15.7529168858 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.735397112875702 @@ 3 2 -112.485783187506016 @@ 3 3 -112.452892991572014 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1514 % Double Excitation Contribution (+/-): 0.1357 % / 0.7129 % ||T1||/||T2|| : 10.8090 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 | | 0.922832 | | 3 1 | 2 3 | 32 | | -0.342445 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.021987 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.024642 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | 0.027683 | | 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | -0.020644 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | 0.018765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.199150 Printed all double excitations greater than 0.018424 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8579 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3997 % Double Excitation Contribution (+/-): 0.3350 % / 1.2652 % ||T1||/||T2|| : 7.8415 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 | | 0.914643 | | 3 1 | 2 2 | 17 | | -0.334066 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.040790 | | 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.032595 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | -0.027492 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.198393 Printed all double excitations greater than 0.025300 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7398 % Double Excitation Contribution (+/-): 0.1857 % / 1.0746 % ||T1||/||T2|| : 8.8515 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 | | 0.340623 | | 3 1 | 2 3 | 32 | | 0.920353 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | -0.023253 | | 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | -0.044325 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.029794 | | 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.033865 | | 1 1 3 1 | 17 18 1 2 | 68 45 | (-) 3500 | -0.024599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.198736 Printed all double excitations greater than 0.022452 ******************************************************************************* -------------------------- 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 0.5239454464 14.2572808480 2 0.5286957457 14.3865430676 3 0.7881543623 21.4467711700 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.507856606295789 @@ 4 2 -112.503106306986368 @@ 4 3 -112.243647690403918 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1098 % Double Excitation Contribution : 3.8902 % ||T1||/||T2|| : 4.9705 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 | | -0.645220 | | 2 3 | 2 1 | 35 | | 0.229253 | | 3 2 | 1 1 | 19 | | 0.645220 | | 3 2 | 2 1 | 20 | | -0.229253 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.047481 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.047481 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.047481 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.047481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.196071 Printed all double excitations greater than 0.039447 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8285 % Double Excitation Contribution : 6.1715 % ||T1||/||T2|| : 3.8992 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 | | 0.640844 | | 2 3 | 2 1 | 35 | | -0.221999 | | 3 2 | 1 1 | 19 | | 0.640843 | | 3 2 | 2 1 | 20 | | -0.221999 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.103038 | | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.060657 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.052299 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.060657 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.052299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.193730 Printed all double excitations greater than 0.049685 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4468 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5800 % Double Excitation Contribution : 6.4200 % ||T1||/||T2|| : 3.8179 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 | | 0.222303 | | 2 3 | 2 1 | 35 | | 0.643794 | | 3 2 | 1 1 | 19 | | 0.222305 | | 3 2 | 2 1 | 20 | | 0.643799 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 3 3 | 32 32 | 2450 | 0.061929 | | 4 1 1 1 | 4 27 3 3 | 16 81 | 9940 | 0.051572 | | 3 1 2 1 | 13 19 1 2 | 31 46 | 8275 | 0.059513 | | 3 1 2 1 | 13 27 1 3 | 31 81 | 9955 | 0.059513 | | 2 1 3 1 | 13 19 1 2 | 46 46 | 8290 | 0.051573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.193473 Printed all double excitations greater than 0.050676 ******************************************************************************* -------------------------- 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 0.4938011989 13.4370141453 2 0.5173826519 14.0786981249 3 0.7803872993 21.2354186335 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.538000853877605 @@ 4 2 -112.514419400814532 @@ 4 3 -112.251414753442845 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0157 % Double Excitation Contribution (+/-): 0.1626 % / 0.8217 % ||T1||/||T2|| : 10.0298 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 | | 0.646814 | | 2 3 | 2 1 | 35 | | -0.241718 | | 3 2 | 1 1 | 19 | | 0.646813 | | 3 2 | 2 1 | 20 | | -0.241718 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.022655 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.022655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.199013 Printed all double excitations greater than 0.019842 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0787 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3030 % Double Excitation Contribution (+/-): 0.1862 % / 1.5108 % ||T1||/||T2|| : 7.6110 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 | | 0.652383 | | 2 3 | 2 1 | 35 | | -0.231437 | | 3 2 | 1 1 | 19 | | -0.652383 | | 3 2 | 2 1 | 20 | | 0.231437 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.053178 | | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.029305 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.029305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.198296 Printed all double excitations greater than 0.026054 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.2354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1580 % Double Excitation Contribution (+/-): 0.2461 % / 1.5959 % ||T1||/||T2|| : 7.2999 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 | | 0.238486 | | 2 3 | 2 1 | 35 | | 0.655746 | | 3 2 | 1 1 | 19 | | 0.238538 | | 3 2 | 2 1 | 20 | | 0.655906 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.034406 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.034404 | | 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | -0.028610 | | 3 1 2 1 | 5 24 1 3 | 23 78 | (-) 9803 | -0.028053 | | 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | -0.028604 | | 2 1 3 1 | 5 16 1 2 | 38 43 | (-) 8138 | -0.028059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.198149 Printed all double excitations greater than 0.027144 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 111 Number of t2 amplitudes : 13554 Total number of amplitudes in ccsd : 13665 Iter. 1: Coupled cluster RSTAR energy : -113.0318020527313649 Iter. 1: Coupled cluster CC3 energy : -113.0448732232813001 Iter. 2: Coupled cluster CC3 energy : -113.0445467059392257 Iter. 3: Coupled cluster CC3 energy : -113.0448971931004536 Iter. 4: Coupled cluster CC3 energy : -113.0449650136332309 Iter. 5: Coupled cluster CC3 energy : -113.0449565522505679 Iter. 6: Coupled cluster CC3 energy : -113.0449579349224649 Iter. 7: Coupled cluster CC3 energy : -113.0449580699463326 Iter. 8: Coupled cluster CC3 energy : -113.0449580585926839 Iter. 9: Coupled cluster CC3 energy : -113.0449580478034761 Iter. 10: Coupled cluster CC3 energy : -113.0449580481893719 CC3 energy converged to within 0.10D-07 is -113.044958048189 Final 2-norm of the CC vector function: 1.38628457D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.6926088500 Total RSTAR energy: -113.0318020527 Total CC3 energy: -113.0449580482 +--------------------------------------------+ ! 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= 0.575898 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4980602046 13.5529075857 2 0.5261347167 14.3168539218 3 0.5719506754 15.5635695781 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.546897843638277 @@ 1 2 -112.518823331508898 @@ 1 3 -112.473007372764997 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2962 % Double Excitation Contribution : 6.7038 % ||T1||/||T2|| : 3.7305 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 | | 0.949169 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.076096 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.086412 | | 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.052844 | | 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | -0.065559 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | 0.088751 | | 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | -0.065559 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | 0.088751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.193180 Printed all double excitations greater than 0.051784 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9479 % Double Excitation Contribution : 6.0521 % ||T1||/||T2|| : 3.9399 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.641885 | | 2 2 | 2 1 | 83 | | 0.219584 | | 3 3 | 1 1 | 97 | | 0.641885 | | 3 3 | 2 1 | 98 | | -0.219584 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.063612 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.063612 | | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.065542 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | -0.058846 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.065542 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.058846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.193853 Printed all double excitations greater than 0.049202 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5018 % Double Excitation Contribution : 5.4982 % ||T1||/||T2|| : 4.1458 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 | | 0.936774 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.108549 | | 2 1 2 1 | 2 2 1 3 | 83 56 | 3459 | 0.053281 | | 3 1 3 1 | 2 2 1 3 | 98 56 | 4809 | 0.053281 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.071634 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.071634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9515 Printed all single excitations greater than 0.194424 Printed all double excitations greater than 0.046896 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= 0.571951 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.498069 13.553135 2 0.526139 14.316969 3 0.571956 15.563707 Converged root to diff. -0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.473002324946250 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2962 % Double Excitation Contribution : 6.7038 % ||T1||/||T2|| : 3.7305 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 | | 0.949170 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.076096 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.086413 | | 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.052844 | | 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | -0.065559 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | 0.088751 | | 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | -0.065559 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | 0.088751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.193180 Printed all double excitations greater than 0.051784 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9479 % Double Excitation Contribution : 6.0521 % ||T1||/||T2|| : 3.9399 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.641885 | | 2 2 | 2 1 | 83 | | 0.219584 | | 3 3 | 1 1 | 97 | | 0.641885 | | 3 3 | 2 1 | 98 | | -0.219584 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.063612 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.063612 | | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.065542 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | -0.058846 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.065542 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.058846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.193853 Printed all double excitations greater than 0.049202 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5018 % Double Excitation Contribution : 5.4982 % ||T1||/||T2|| : 4.1458 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 | | 0.936773 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.108548 | | 2 1 2 1 | 2 2 1 3 | 83 56 | 3459 | 0.053281 | | 3 1 3 1 | 2 2 1 3 | 98 56 | 4809 | 0.053281 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.071634 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.071634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9515 Printed all single excitations greater than 0.194424 Printed all double excitations greater than 0.046896 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= 0.526139 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.498207 13.556897 2 0.526232 14.319510 Converged root to diff. -0.000093 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.518725706202716 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3177 % Double Excitation Contribution : 6.6823 % ||T1||/||T2|| : 3.7370 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 | | 0.949272 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.075853 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.086271 | | 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.052799 | | 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | -0.065454 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | 0.088583 | | 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | -0.065454 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | 0.088583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.193202 Printed all double excitations greater than 0.051700 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9706 % Double Excitation Contribution : 6.0294 % ||T1||/||T2|| : 3.9478 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.641957 | | 2 2 | 2 1 | 83 | | 0.219646 | | 3 3 | 1 1 | 97 | | 0.641957 | | 3 3 | 2 1 | 98 | | -0.219646 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.063470 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.063470 | | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.065260 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | -0.058688 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.065260 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.058688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.193877 Printed all double excitations greater than 0.049110 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.498207 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.498286 13.559059 Converged root to diff. -0.000079 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.546671767258729 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3307 % Double Excitation Contribution : 6.6693 % ||T1||/||T2|| : 3.7409 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 | | 0.949328 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.075726 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.086196 | | 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.052776 | | 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | -0.065380 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | 0.088484 | | 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | -0.065380 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | 0.088484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.193216 Printed all double excitations greater than 0.051650 -------------------------- 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= 0.493801 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4591471871 12.4940305184 2 0.4694441544 12.7742252493 3 0.4940069585 13.4426131503 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.585810861042333 @@ 1 2 -112.575513893832124 @@ 1 3 -112.550951089683096 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4940 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9378 % Double Excitation Contribution (+/-): 0.3657 % / 0.6965 % ||T1||/||T2|| : 9.6510 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.617156 | | 2 2 | 2 1 | 83 | | -0.250750 | | 3 3 | 1 1 | 97 | | 0.617156 | | 3 3 | 2 1 | 98 | | -0.250750 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | 0.034661 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9427 Printed all single excitations greater than 0.198935 Printed all double excitations greater than 0.020613 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4848 % Double Excitation Contribution (+/-): 0.3042 % / 1.2111 % ||T1||/||T2|| : 8.0620 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 | | 0.934975 | | 1 1 | 2 3 | 56 | | -0.207072 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.035143 | | 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | 0.026837 | | 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | -0.028717 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | 0.039042 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | -0.028717 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | 0.039042 | | 1 2 2 1 | 1 1 1 3 | 46 31 | (-) 7282 | 0.024903 | | 1 3 3 1 | 1 1 1 3 | 52 31 | (-) 10654 | 0.024903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.198479 Printed all double excitations greater than 0.024619 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8324 % Double Excitation Contribution (+/-): 0.1880 % / 0.9796 % ||T1||/||T2|| : 9.2004 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.647147 | | 2 2 | 2 1 | 83 | | 0.238817 | | 3 3 | 1 1 | 97 | | 0.647147 | | 3 3 | 2 1 | 98 | | -0.238817 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.045982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.198829 Printed all double excitations greater than 0.021611 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= 0.494007 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.459147 12.494034 2 0.469444 12.774218 3 0.494007 13.442616 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 -112.550951000560232 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4940 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9378 % Double Excitation Contribution (+/-): 0.3657 % / 0.6965 % ||T1||/||T2|| : 9.6510 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.617155 | | 2 2 | 2 1 | 83 | | -0.250750 | | 3 3 | 1 1 | 97 | | 0.617155 | | 3 3 | 2 1 | 98 | | -0.250750 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | 0.034661 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9427 Printed all single excitations greater than 0.198935 Printed all double excitations greater than 0.020613 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4848 % Double Excitation Contribution (+/-): 0.3042 % / 1.2111 % ||T1||/||T2|| : 8.0621 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 | | 0.934974 | | 1 1 | 2 3 | 56 | | -0.207071 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.035143 | | 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | 0.026837 | | 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | -0.028717 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | 0.039042 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | -0.028717 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | 0.039042 | | 1 2 2 1 | 1 1 1 3 | 46 31 | (-) 7282 | 0.024903 | | 1 3 3 1 | 1 1 1 3 | 52 31 | (-) 10654 | 0.024903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.198479 Printed all double excitations greater than 0.024619 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8324 % Double Excitation Contribution (+/-): 0.1880 % / 0.9796 % ||T1||/||T2|| : 9.2004 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.647147 | | 2 2 | 2 1 | 83 | | 0.238817 | | 3 3 | 1 1 | 97 | | 0.647147 | | 3 3 | 2 1 | 98 | | -0.238817 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.045982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.198829 Printed all double excitations greater than 0.021611 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= 0.469444 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.459158 12.494314 2 0.469503 12.775829 Converged root to diff. -0.000059 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.575454966726014 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9393 % Double Excitation Contribution (+/-): 0.3654 % / 0.6953 % ||T1||/||T2|| : 9.6581 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.617319 | | 2 2 | 2 1 | 83 | | -0.250781 | | 3 3 | 1 1 | 97 | | 0.617319 | | 3 3 | 2 1 | 98 | | -0.250781 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | 0.034630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9429 Printed all single excitations greater than 0.198936 Printed all double excitations greater than 0.020598 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4858 % Double Excitation Contribution (+/-): 0.3035 % / 1.2106 % ||T1||/||T2|| : 8.0649 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 | | 0.935215 | | 1 1 | 2 3 | 56 | | -0.207298 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.035121 | | 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | 0.026835 | | 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | -0.028726 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | 0.039040 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | -0.028726 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | 0.039040 | | 1 2 2 1 | 1 1 1 3 | 46 31 | (-) 7282 | 0.024899 | | 1 3 3 1 | 1 1 1 3 | 52 31 | (-) 10654 | 0.024899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.198480 Printed all double excitations greater than 0.024610 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.459158 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.459152 12.494161 Converged root to diff. 0.000006 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.585806077572556 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9393 % Double Excitation Contribution (+/-): 0.3654 % / 0.6953 % ||T1||/||T2|| : 9.6581 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.617319 | | 2 2 | 2 1 | 83 | | -0.250781 | | 3 3 | 1 1 | 97 | | 0.617319 | | 3 3 | 2 1 | 98 | | -0.250781 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | 0.034630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9429 Printed all single excitations greater than 0.198936 Printed all double excitations greater than 0.020598 ******************************************************************************* -------------------------- 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= 0.610270 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3835309706 10.4364085977 2 0.5862778628 15.9534321792 3 0.6064769623 16.5030776361 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.661427077579390 @@ 2 2 -112.458680185361416 @@ 2 3 -112.438481085871587 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5826 % Double Excitation Contribution : 6.4174 % ||T1||/||T2|| : 3.8187 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 | | 0.929125 | | 2 1 | 2 3 | 32 | | -0.195901 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.066544 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.057296 | | 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | 0.063254 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.100177 | | 1 1 2 1 | 14 17 1 2 | 59 44 | 3413 | 0.055862 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | -0.059467 | | 4 1 3 1 | 2 17 1 2 | 74 44 | 3428 | 0.050788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.193476 Printed all double excitations greater than 0.050665 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7489 % Double Excitation Contribution : 9.2511 % ||T1||/||T2|| : 3.1320 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 | | 0.756105 | | 2 1 | 2 2 | 17 | | -0.242752 | | 2 1 | 1 3 | 31 | | 0.192806 | | 2 1 | 2 3 | 32 | | 0.467641 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.109248 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.084187 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.081933 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.090763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.190524 Printed all double excitations greater than 0.060831 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3294 % Double Excitation Contribution : 6.6706 % ||T1||/||T2|| : 3.7405 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 | | -0.474494 | | 2 1 | 2 3 | 32 | | 0.817720 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.075839 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.105647 | | 2 1 1 1 | 14 19 1 2 | 14 46 | 3524 | 0.055911 | | 2 1 1 1 | 13 19 2 2 | 28 46 | 3538 | -0.052257 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.056809 | | 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | -0.051774 | | 1 1 2 1 | 23 18 1 2 | 68 45 | 3500 | 0.052637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.193214 Printed all double excitations greater than 0.051655 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= 0.606477 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.383540 10.436647 2 0.586280 15.953491 3 0.606483 16.503240 Converged root to diff. -0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.438475135071315 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5827 % Double Excitation Contribution : 6.4173 % ||T1||/||T2|| : 3.8187 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 | | 0.929122 | | 2 1 | 2 3 | 32 | | -0.195907 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.066543 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.057295 | | 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | 0.063253 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.100175 | | 1 1 2 1 | 14 17 1 2 | 59 44 | 3413 | 0.055861 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | -0.059466 | | 4 1 3 1 | 2 17 1 2 | 74 44 | 3428 | 0.050787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.193476 Printed all double excitations greater than 0.050665 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7482 % Double Excitation Contribution : 9.2518 % ||T1||/||T2|| : 3.1319 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 | | 0.756187 | | 2 1 | 2 2 | 17 | | -0.242767 | | 2 1 | 1 3 | 31 | | 0.192806 | | 2 1 | 2 3 | 32 | | 0.467493 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.109261 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.084170 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.081943 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.090772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.190524 Printed all double excitations greater than 0.060833 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5032 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3301 % Double Excitation Contribution : 6.6699 % ||T1||/||T2|| : 3.7407 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 | | -0.474341 | | 2 1 | 2 3 | 32 | | 0.817817 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.075817 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.105663 | | 2 1 1 1 | 14 19 1 2 | 14 46 | 3524 | 0.055915 | | 2 1 1 1 | 13 19 2 2 | 28 46 | 3538 | -0.052259 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.056792 | | 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | -0.051778 | | 1 1 2 1 | 23 18 1 2 | 68 45 | 3500 | 0.052642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.193215 Printed all double excitations greater than 0.051652 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= 0.586280 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.383594 10.438123 2 0.586311 15.954338 Converged root to diff. -0.000031 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.458646882325866 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5894 % Double Excitation Contribution : 6.4106 % ||T1||/||T2|| : 3.8209 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 | | 0.929140 | | 2 1 | 2 3 | 32 | | -0.195924 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.066461 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.057261 | | 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | 0.063228 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.100122 | | 1 1 2 1 | 14 17 1 2 | 59 44 | 3413 | 0.055826 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | -0.059430 | | 4 1 3 1 | 2 17 1 2 | 74 44 | 3428 | 0.050746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.193483 Printed all double excitations greater than 0.050638 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7714 % Double Excitation Contribution : 9.2286 % ||T1||/||T2|| : 3.1362 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 | | 0.756335 | | 2 1 | 2 2 | 17 | | -0.242797 | | 2 1 | 1 3 | 31 | | 0.192934 | | 2 1 | 2 3 | 32 | | 0.467437 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.109034 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.084099 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.081730 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.090652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.190548 Printed all double excitations greater than 0.060757 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.383594 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.384076 10.451231 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.384076 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.384075 10.451205 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.660883307451982 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6570 % Double Excitation Contribution : 6.3430 % ||T1||/||T2|| : 3.8426 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 | | 0.929347 | | 2 1 | 2 3 | 32 | | -0.196239 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.065741 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.057032 | | 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | 0.063046 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.099410 | | 1 1 2 1 | 14 17 1 2 | 59 44 | 3413 | 0.055441 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | -0.059014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.193553 Printed all double excitations greater than 0.050371 ******************************************************************************* -------------------------- 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= 0.578909 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2943233188 8.0089449099 2 0.5452006195 14.8356635292 3 0.5751720056 15.6512264322 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.750634729388025 @@ 2 2 -112.499757428671316 @@ 2 3 -112.469786042551533 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9814 % Double Excitation Contribution (+/-): 0.1602 % / 0.8584 % ||T1||/||T2|| : 9.8576 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 | | 0.923969 | | 2 1 | 2 3 | 32 | | -0.337822 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.025215 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.026482 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | 0.032564 | | 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | -0.024120 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | 0.022473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.198979 Printed all double excitations greater than 0.020185 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7903 % Double Excitation Contribution (+/-): 0.4703 % / 1.7394 % ||T1||/||T2|| : 6.6525 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 | | 0.911212 | | 2 1 | 2 2 | 17 | | -0.333259 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.041059 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | 0.036149 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.052385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.197778 Printed all double excitations greater than 0.029730 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4675 % Double Excitation Contribution (+/-): 0.2253 % / 1.3072 % ||T1||/||T2|| : 8.0157 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 | | 0.335914 | | 2 1 | 2 3 | 32 | | 0.921372 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | -0.051462 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.033267 | | 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.035720 | | 1 1 2 1 | 23 18 1 2 | 68 45 | (-) 3500 | -0.025771 | | 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | -0.026422 | | 2 1 3 3 | 10 5 1 1 | 43 56 | (-) 11341 | 0.025270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.198462 Printed all double excitations greater than 0.024759 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= 0.575172 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.294329 8.009105 2 0.545186 14.835278 3 0.575176 15.651339 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.469781913467656 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0091 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9814 % Double Excitation Contribution (+/-): 0.1602 % / 0.8584 % ||T1||/||T2|| : 9.8576 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 | | 0.923968 | | 2 1 | 2 3 | 32 | | -0.337825 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.025215 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.026482 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | 0.032564 | | 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | -0.024120 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | 0.022473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.198979 Printed all double excitations greater than 0.020185 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7903 % Double Excitation Contribution (+/-): 0.4703 % / 1.7394 % ||T1||/||T2|| : 6.6525 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 | | 0.911212 | | 2 1 | 2 2 | 17 | | -0.333260 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.041059 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | 0.036149 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.052385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.197778 Printed all double excitations greater than 0.029730 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4675 % Double Excitation Contribution (+/-): 0.2253 % / 1.3072 % ||T1||/||T2|| : 8.0157 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 | | 0.335912 | | 2 1 | 2 3 | 32 | | 0.921374 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | -0.051462 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.033267 | | 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.035720 | | 1 1 2 1 | 23 18 1 2 | 68 45 | (-) 3500 | -0.025771 | | 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | -0.026422 | | 2 1 3 3 | 10 5 1 1 | 43 56 | (-) 11341 | 0.025270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.198462 Printed all double excitations greater than 0.024759 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= 0.545186 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.294398 8.010971 2 0.545202 14.835688 Converged root to diff. -0.000015 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.499756523900942 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9826 % Double Excitation Contribution (+/-): 0.1601 % / 0.8574 % ||T1||/||T2|| : 9.8634 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 | | 0.923971 | | 2 1 | 2 3 | 32 | | -0.337831 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.025181 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.026463 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | 0.032537 | | 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | -0.024097 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | 0.022462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.198980 Printed all double excitations greater than 0.020173 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7988 % Double Excitation Contribution (+/-): 0.4682 % / 1.7330 % ||T1||/||T2|| : 6.6656 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 | | 0.911270 | | 2 1 | 2 2 | 17 | | -0.333251 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.040930 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | 0.036011 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.052220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.197787 Printed all double excitations greater than 0.029673 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.294398 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.294911 8.024936 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.294911 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.294910 8.024918 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.750047725396158 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9934 % Double Excitation Contribution (+/-): 0.1588 % / 0.8478 % ||T1||/||T2|| : 9.9168 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 | | 0.923906 | | 2 1 | 2 3 | 32 | | -0.338108 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.024914 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.026316 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | 0.032253 | | 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | -0.023881 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | 0.022220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.198991 Printed all double excitations greater than 0.020066 ******************************************************************************* -------------------------- 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= 0.610270 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3835309706 10.4364085977 2 0.5862778628 15.9534321792 3 0.6064769623 16.5030776361 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.661427077579404 @@ 3 2 -112.458680185361430 @@ 3 3 -112.438481085871572 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5826 % Double Excitation Contribution : 6.4174 % ||T1||/||T2|| : 3.8187 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 | | 0.929125 | | 3 1 | 2 3 | 32 | | -0.195901 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.066544 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.057296 | | 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | 0.063254 | | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | -0.059467 | | 1 1 3 1 | 8 17 1 2 | 59 44 | 3413 | 0.050788 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.100177 | | 1 1 3 1 | 23 17 1 2 | 74 44 | 3428 | 0.055862 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.193476 Printed all double excitations greater than 0.050665 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7489 % Double Excitation Contribution : 9.2511 % ||T1||/||T2|| : 3.1320 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 | | 0.756105 | | 3 1 | 2 2 | 17 | | -0.242752 | | 3 1 | 1 3 | 31 | | 0.192806 | | 3 1 | 2 3 | 32 | | 0.467641 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.081933 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.084187 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.109248 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.090763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.190524 Printed all double excitations greater than 0.060831 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3294 % Double Excitation Contribution : 6.6706 % ||T1||/||T2|| : 3.7405 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 | | -0.474494 | | 3 1 | 2 3 | 32 | | 0.817720 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.056809 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.105647 | | 3 1 1 1 | 13 19 1 2 | 13 46 | 3523 | -0.052257 | | 3 1 1 1 | 14 19 2 2 | 29 46 | 3539 | 0.055911 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.075839 | | 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | -0.051774 | | 1 1 3 1 | 17 18 1 2 | 68 45 | 3500 | 0.052637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.193214 Printed all double excitations greater than 0.051655 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= 0.606477 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.383540 10.436647 2 0.586280 15.953491 3 0.606483 16.503240 Converged root to diff. -0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.438475135071300 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5827 % Double Excitation Contribution : 6.4173 % ||T1||/||T2|| : 3.8187 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 | | 0.929122 | | 3 1 | 2 3 | 32 | | -0.195907 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.066543 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.057295 | | 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | 0.063253 | | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | -0.059466 | | 1 1 3 1 | 8 17 1 2 | 59 44 | 3413 | 0.050787 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.100175 | | 1 1 3 1 | 23 17 1 2 | 74 44 | 3428 | 0.055861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.193476 Printed all double excitations greater than 0.050665 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7482 % Double Excitation Contribution : 9.2518 % ||T1||/||T2|| : 3.1319 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 | | 0.756187 | | 3 1 | 2 2 | 17 | | -0.242767 | | 3 1 | 1 3 | 31 | | 0.192806 | | 3 1 | 2 3 | 32 | | 0.467493 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.081943 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.084170 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.109261 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.090772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.190524 Printed all double excitations greater than 0.060833 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5032 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3301 % Double Excitation Contribution : 6.6699 % ||T1||/||T2|| : 3.7407 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 | | -0.474341 | | 3 1 | 2 3 | 32 | | 0.817817 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.056792 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.105663 | | 3 1 1 1 | 13 19 1 2 | 13 46 | 3523 | -0.052259 | | 3 1 1 1 | 14 19 2 2 | 29 46 | 3539 | 0.055915 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.075817 | | 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | -0.051778 | | 1 1 3 1 | 17 18 1 2 | 68 45 | 3500 | 0.052642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.193215 Printed all double excitations greater than 0.051652 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= 0.586280 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.383594 10.438123 2 0.586311 15.954338 Converged root to diff. -0.000031 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.458646882325866 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5894 % Double Excitation Contribution : 6.4106 % ||T1||/||T2|| : 3.8209 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 | | 0.929140 | | 3 1 | 2 3 | 32 | | -0.195924 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.066461 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.057261 | | 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | 0.063228 | | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | -0.059430 | | 1 1 3 1 | 8 17 1 2 | 59 44 | 3413 | 0.050746 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.100122 | | 1 1 3 1 | 23 17 1 2 | 74 44 | 3428 | 0.055826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.193483 Printed all double excitations greater than 0.050638 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7714 % Double Excitation Contribution : 9.2286 % ||T1||/||T2|| : 3.1362 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 | | 0.756335 | | 3 1 | 2 2 | 17 | | -0.242797 | | 3 1 | 1 3 | 31 | | 0.192934 | | 3 1 | 2 3 | 32 | | 0.467437 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.081730 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.084099 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.109034 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.090652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.190548 Printed all double excitations greater than 0.060757 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.383594 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.384076 10.451231 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.384076 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.384075 10.451205 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.660883307451996 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6570 % Double Excitation Contribution : 6.3430 % ||T1||/||T2|| : 3.8426 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 | | 0.929347 | | 3 1 | 2 3 | 32 | | -0.196239 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.065741 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.057032 | | 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | 0.063046 | | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | -0.059014 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.099410 | | 1 1 3 1 | 23 17 1 2 | 74 44 | 3428 | 0.055441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.193553 Printed all double excitations greater than 0.050371 ******************************************************************************* -------------------------- 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= 0.578909 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2943233188 8.0089449099 2 0.5452006195 14.8356635292 3 0.5751720056 15.6512264322 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.750634729388040 @@ 3 2 -112.499757428671330 @@ 3 3 -112.469786042551505 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9814 % Double Excitation Contribution (+/-): 0.1602 % / 0.8584 % ||T1||/||T2|| : 9.8576 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 | | 0.923969 | | 3 1 | 2 3 | 32 | | -0.337822 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.025215 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.026482 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | 0.032564 | | 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | -0.024120 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | 0.022473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.198979 Printed all double excitations greater than 0.020185 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7903 % Double Excitation Contribution (+/-): 0.4703 % / 1.7394 % ||T1||/||T2|| : 6.6525 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 | | 0.911212 | | 3 1 | 2 2 | 17 | | -0.333259 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.052385 | | 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.041059 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | -0.036149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.197778 Printed all double excitations greater than 0.029730 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4675 % Double Excitation Contribution (+/-): 0.2253 % / 1.3072 % ||T1||/||T2|| : 8.0157 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 | | 0.335914 | | 3 1 | 2 3 | 32 | | 0.921372 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | -0.026422 | | 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | -0.051462 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.033267 | | 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.035720 | | 1 1 3 1 | 17 18 1 2 | 68 45 | (-) 3500 | -0.025771 | | 3 2 2 1 | 7 2 1 3 | 25 32 | (-) 10171 | 0.025270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.198462 Printed all double excitations greater than 0.024759 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= 0.575172 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.294329 8.009105 2 0.545186 14.835278 3 0.575176 15.651339 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.469781913467628 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0091 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9814 % Double Excitation Contribution (+/-): 0.1602 % / 0.8584 % ||T1||/||T2|| : 9.8576 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 | | 0.923968 | | 3 1 | 2 3 | 32 | | -0.337825 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.025215 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.026482 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | 0.032564 | | 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | -0.024120 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | 0.022473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.198979 Printed all double excitations greater than 0.020185 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7903 % Double Excitation Contribution (+/-): 0.4703 % / 1.7394 % ||T1||/||T2|| : 6.6525 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 | | 0.911212 | | 3 1 | 2 2 | 17 | | -0.333260 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.052385 | | 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.041059 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | -0.036149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.197778 Printed all double excitations greater than 0.029730 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4675 % Double Excitation Contribution (+/-): 0.2253 % / 1.3072 % ||T1||/||T2|| : 8.0157 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 | | 0.335912 | | 3 1 | 2 3 | 32 | | 0.921374 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | -0.026422 | | 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | -0.051462 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.033267 | | 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.035720 | | 1 1 3 1 | 17 18 1 2 | 68 45 | (-) 3500 | -0.025771 | | 3 2 2 1 | 7 2 1 3 | 25 32 | (-) 10171 | 0.025270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.198462 Printed all double excitations greater than 0.024759 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= 0.545186 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.294398 8.010971 2 0.545202 14.835688 Converged root to diff. -0.000015 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.499756523900956 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9826 % Double Excitation Contribution (+/-): 0.1601 % / 0.8574 % ||T1||/||T2|| : 9.8634 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 | | 0.923971 | | 3 1 | 2 3 | 32 | | -0.337831 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.025181 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.026463 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | 0.032537 | | 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | -0.024097 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | 0.022462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.198980 Printed all double excitations greater than 0.020173 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7988 % Double Excitation Contribution (+/-): 0.4682 % / 1.7330 % ||T1||/||T2|| : 6.6656 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 | | 0.911270 | | 3 1 | 2 2 | 17 | | -0.333251 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.052220 | | 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.040930 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | -0.036011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.197787 Printed all double excitations greater than 0.029673 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.294398 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.294911 8.024936 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.294911 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.294910 8.024918 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.750047725396172 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9934 % Double Excitation Contribution (+/-): 0.1588 % / 0.8478 % ||T1||/||T2|| : 9.9168 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 | | 0.923906 | | 3 1 | 2 3 | 32 | | -0.338108 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.024914 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.026316 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | 0.032253 | | 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | -0.023881 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | 0.022220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.198991 Printed all double excitations greater than 0.020066 ******************************************************************************* -------------------------- 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= 0.788154 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5222745842 14.2118143750 2 0.5256764425 14.3043836466 3 0.7825150278 21.2933170703 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.522683463945256 @@ 4 2 -112.519281605702616 @@ 4 3 -112.262443020433963 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2806 % Double Excitation Contribution : 4.7194 % ||T1||/||T2|| : 4.4932 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 | | -0.643034 | | 2 3 | 2 1 | 35 | | 0.226131 | | 3 2 | 1 1 | 19 | | 0.643034 | | 3 2 | 2 1 | 20 | | -0.226131 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.056133 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.056133 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.056133 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.056133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.195224 Printed all double excitations greater than 0.043448 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0675 % Double Excitation Contribution : 7.9325 % ||T1||/||T2|| : 3.4068 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 | | 0.635442 | | 2 3 | 2 1 | 35 | | -0.217246 | | 3 2 | 1 1 | 19 | | 0.635442 | | 3 2 | 2 1 | 20 | | -0.217246 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.132784 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.059157 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.059157 | | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.068611 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.058686 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.068611 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.058686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.191904 Printed all double excitations greater than 0.056329 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.2933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.1729 % Double Excitation Contribution : 69.8271 % ||T1||/||T2|| : 0.6573 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 | | 0.186857 | | 2 3 | 2 1 | 35 | | 0.280508 | | 3 2 | 1 1 | 19 | | 0.186857 | | 3 2 | 2 1 | 20 | | 0.280509 | | 4 1 | 1 3 | 13 | | -0.264159 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 31 16 | 1201 | -0.197964 | | 3 2 1 1 | 1 1 2 3 | 16 31 | 2356 | -0.197964 | | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.623461 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.270272 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.270272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.109860 Printed all double excitations greater than 0.167125 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= 0.782515 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.522280 14.211971 2 0.525688 14.304689 3 0.782623 21.296268 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= 0.782623 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.522280 14.211968 2 0.525687 14.304683 3 0.782621 21.296209 Converged root to diff. 0.000002 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.262336731478328 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2120 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2806 % Double Excitation Contribution : 4.7194 % ||T1||/||T2|| : 4.4932 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 | | -0.643034 | | 2 3 | 2 1 | 35 | | 0.226131 | | 3 2 | 1 1 | 19 | | 0.643034 | | 3 2 | 2 1 | 20 | | -0.226131 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.056133 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.056133 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.056133 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.056133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.195224 Printed all double excitations greater than 0.043448 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0701 % Double Excitation Contribution : 7.9299 % ||T1||/||T2|| : 3.4074 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 | | 0.635449 | | 2 3 | 2 1 | 35 | | -0.217252 | | 3 2 | 1 1 | 19 | | 0.635449 | | 3 2 | 2 1 | 20 | | -0.217252 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.132709 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.059135 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.059135 | | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.068605 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.058687 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.068605 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.058687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.191906 Printed all double excitations greater than 0.056320 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.2962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.3037 % Double Excitation Contribution : 68.6963 % ||T1||/||T2|| : 0.6750 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 | | 0.189123 | | 2 3 | 2 1 | 35 | | 0.289619 | | 3 2 | 1 1 | 19 | | 0.189123 | | 3 2 | 2 1 | 20 | | 0.289618 | | 4 1 | 1 3 | 13 | | -0.262645 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 31 16 | 1201 | -0.196078 | | 3 2 1 1 | 1 1 2 3 | 16 31 | 2356 | -0.196078 | | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.617075 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.268631 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.268631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.111899 Printed all double excitations greater than 0.165767 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= 0.525687 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.522598 14.220607 2 0.526233 14.319530 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= 0.526233 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.522597 14.220593 2 0.526232 14.319504 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -112.518725925946811 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3585 % Double Excitation Contribution : 4.6415 % ||T1||/||T2|| : 4.5326 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 | | -0.643308 | | 2 3 | 2 1 | 35 | | 0.226266 | | 3 2 | 1 1 | 19 | | 0.643308 | | 3 2 | 2 1 | 20 | | -0.226266 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.055259 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.055259 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.055259 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.055259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.195303 Printed all double excitations greater than 0.043088 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2634 % Double Excitation Contribution : 7.7366 % ||T1||/||T2|| : 3.4533 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 | | 0.636097 | | 2 3 | 2 1 | 35 | | -0.217647 | | 3 2 | 1 1 | 19 | | 0.636097 | | 3 2 | 2 1 | 20 | | -0.217647 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.129295 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.058128 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.058128 | | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.067734 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.058063 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.067734 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.058063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.192108 Printed all double excitations greater than 0.055629 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.522597 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.522601 14.220684 Converged root to diff. -0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.522357523402221 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3585 % Double Excitation Contribution : 4.6415 % ||T1||/||T2|| : 4.5326 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 | | -0.643308 | | 2 3 | 2 1 | 35 | | 0.226266 | | 3 2 | 1 1 | 19 | | 0.643308 | | 3 2 | 2 1 | 20 | | -0.226266 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.055259 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.055259 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.055259 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.055259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.195303 Printed all double excitations greater than 0.043088 ******************************************************************************* -------------------------- 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= 0.780387 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4938079241 13.4371971498 2 0.5142678523 13.9939401157 3 0.7570473556 20.6003064573 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.551150124045151 @@ 4 2 -112.530690195890202 @@ 4 3 -112.287910692629623 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8121 % Double Excitation Contribution (+/-): 0.1905 % / 0.9974 % ||T1||/||T2|| : 9.1203 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 | | 0.647119 | | 2 3 | 2 1 | 35 | | -0.238610 | | 3 2 | 1 1 | 19 | | 0.647119 | | 3 2 | 2 1 | 20 | | -0.238610 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.026899 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.026899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.198809 Printed all double excitations greater than 0.021799 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7545 % Double Excitation Contribution (+/-): 0.2241 % / 2.0214 % ||T1||/||T2|| : 6.5979 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 | | 0.651302 | | 2 3 | 2 1 | 35 | | -0.227997 | | 3 2 | 1 1 | 19 | | -0.651302 | | 3 2 | 2 1 | 20 | | 0.227997 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.070350 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.031392 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.031392 | | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.033717 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.033717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.197742 Printed all double excitations greater than 0.029970 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.6003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.7659 % Double Excitation Contribution (+/-): 7.0251 % / 86.2090 % ||T1||/||T2|| : 0.2694 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 | | 0.157343 | | 2 3 | 2 1 | 35 | | -0.087106 | | 3 2 | 1 1 | 19 | | -0.157342 | | 3 2 | 2 1 | 20 | | 0.087106 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 31 16 | (-) 1201 | -0.271864 | | 3 2 1 1 | 1 1 2 3 | 16 31 | (+) 2356 | 0.207285 | | 3 2 1 1 | 1 1 2 3 | 16 31 | (-) 2356 | -0.271861 | | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.674619 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.272107 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.272107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9266 Printed all single excitations greater than 0.052023 Printed all double excitations greater than 0.193116 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= 0.757047 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.493823 13.437611 2 0.514321 13.995394 3 0.757739 20.619140 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= 0.757739 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.493824 13.437622 2 0.514321 13.995386 3 0.757719 20.618587 Converged root to diff. 0.000020 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.287238891819996 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8136 % Double Excitation Contribution (+/-): 0.1903 % / 0.9961 % ||T1||/||T2|| : 9.1263 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 | | 0.647128 | | 2 3 | 2 1 | 35 | | -0.238613 | | 3 2 | 1 1 | 19 | | 0.647128 | | 3 2 | 2 1 | 20 | | -0.238613 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.026865 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.026865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.198810 Printed all double excitations greater than 0.021784 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9954 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7596 % Double Excitation Contribution (+/-): 0.2237 % / 2.0167 % ||T1||/||T2|| : 6.6057 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 | | 0.651321 | | 2 3 | 2 1 | 35 | | -0.228009 | | 3 2 | 1 1 | 19 | | -0.651321 | | 3 2 | 2 1 | 20 | | 0.228009 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.070185 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.031339 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.031339 | | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.033678 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.033678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.197747 Printed all double excitations greater than 0.029936 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.6186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.7218 % Double Excitation Contribution (+/-): 7.0248 % / 86.2535 % ||T1||/||T2|| : 0.2684 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 | | 0.156741 | | 2 3 | 2 1 | 35 | | -0.086955 | | 3 2 | 1 1 | 19 | | -0.156741 | | 3 2 | 2 1 | 20 | | 0.086955 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 31 16 | (-) 1201 | -0.271824 | | 3 2 1 1 | 1 1 2 3 | 16 31 | (+) 2356 | 0.207275 | | 3 2 1 1 | 1 1 2 3 | 16 31 | (-) 2356 | -0.271823 | | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.674659 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.272410 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.272410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9266 Printed all single excitations greater than 0.051853 Printed all double excitations greater than 0.193161 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= 0.514321 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.493993 13.442223 2 0.514839 14.009495 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= 0.514839 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.493993 13.442229 2 0.514839 14.009494 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -112.530118582852282 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8312 % Double Excitation Contribution (+/-): 0.1882 % / 0.9806 % ||T1||/||T2|| : 9.1954 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 | | 0.647159 | | 2 3 | 2 1 | 35 | | -0.238766 | | 3 2 | 1 1 | 19 | | 0.647159 | | 3 2 | 2 1 | 20 | | -0.238766 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.026459 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.026459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.198828 Printed all double excitations greater than 0.021622 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8172 % Double Excitation Contribution (+/-): 0.2208 % / 1.9619 % ||T1||/||T2|| : 6.6942 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 | | 0.651473 | | 2 3 | 2 1 | 35 | | -0.228273 | | 3 2 | 1 1 | 19 | | -0.651473 | | 3 2 | 2 1 | 20 | | 0.228273 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.068296 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.030768 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.030768 | | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.033218 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.033218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.197805 Printed all double excitations greater than 0.029549 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.493993 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.494007 13.442628 Converged root to diff. -0.000015 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.550950549253670 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8323 % Double Excitation Contribution (+/-): 0.1880 % / 0.9797 % ||T1||/||T2|| : 9.1998 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 | | 0.647163 | | 2 3 | 2 1 | 35 | | -0.238775 | | 3 2 | 1 1 | 19 | | 0.647163 | | 3 2 | 2 1 | 20 | | -0.238775 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.026438 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.026438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.198829 Printed all double excitations greater than 0.021612 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -112.6926088500 Total MP2 energy: -113.0231359366 Total CC2 energy: -113.0266537466 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5054021 | 13.75269 | 110922.939 | 96.35 | | ^1A1 | 2 | 0.5412612 | 14.72847 | 118793.095 | 97.29 | | ^1A1 | 3 | 0.5814097 | 15.82096 | 127604.689 | 97.45 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4668390 | 12.70333 | 102459.309 | 99.30 | | ^3A1 | 2 | 0.4749079 | 12.92290 | 104230.227 | 99.08 | | ^3A1 | 3 | 0.5011485 | 13.63695 | 109989.389 | 99.21 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3905798 | 10.62822 | 85722.356 | 96.60 | | ^1B1 | 2 | 0.5904376 | 16.06662 | 129586.071 | 94.92 | | ^1B1 | 3 | 0.6113778 | 16.63644 | 134181.921 | 96.76 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2970563 | 8.08331 | 65196.323 | 99.41 | | ^3B1 | 2 | 0.5445739 | 14.81861 | 119520.154 | 98.48 | | ^3B1 | 3 | 0.5825761 | 15.85270 | 127860.665 | 99.23 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3905798 | 10.62822 | 85722.356 | 96.60 | | ^1B2 | 2 | 0.5904376 | 16.06662 | 129586.071 | 94.92 | | ^1B2 | 3 | 0.6113778 | 16.63644 | 134181.921 | 96.76 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2970563 | 8.08331 | 65196.323 | 99.41 | | ^3B2 | 2 | 0.5445739 | 14.81861 | 119520.154 | 98.48 | | ^3B2 | 3 | 0.5825761 | 15.85270 | 127860.665 | 99.23 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5308251 | 14.44448 | 116502.631 | 97.16 | | ^1A2 | 2 | 0.5412612 | 14.72847 | 118793.111 | 96.69 | | ^1A2 | 3 | 0.7961069 | 21.66317 | 174725.264 | 95.77 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5011489 | 13.63696 | 109989.472 | 99.21 | | ^3A2 | 2 | 0.5300424 | 14.42319 | 116330.850 | 99.00 | | ^3A2 | 3 | 0.7880778 | 21.44469 | 172963.091 | 98.73 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.5212516426 2 ^1A1 -112.4853925759 3 ^1A1 -112.4452439995 1 ^3A1 -112.5598147799 2 ^3A1 -112.5517458837 3 ^3A1 -112.5255052119 1 ^1B1 -112.6360739492 2 ^1B1 -112.4362161598 3 ^1B1 -112.4152759254 1 ^3B1 -112.7295974406 2 ^3B1 -112.4820798522 3 ^3B1 -112.4440776881 1 ^1B2 -112.6360739492 2 ^1B2 -112.4362161598 3 ^1B2 -112.4152759254 1 ^3B2 -112.7295974406 2 ^3B2 -112.4820798522 3 ^3B2 -112.4440776881 1 ^1A2 -112.4958286952 2 ^1A2 -112.4853925014 3 ^1A2 -112.2305468596 1 ^3A2 -112.5255048325 2 ^3A2 -112.4966113869 3 ^3A2 -112.2385759113 Total SCF energy: -112.6926088500 Total RSTAR energy: -113.0266537466 Total CCSD energy: -113.0318020527 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5033070 | 13.69568 | 110463.107 | 94.53 | | ^1A1 | 2 | 0.5286954 | 14.38653 | 116035.236 | 95.09 | | ^1A1 | 3 | 0.5758976 | 15.67097 | 126394.906 | 95.39 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4581369 | 12.46654 | 100549.426 | 99.12 | | ^3A1 | 2 | 0.4741440 | 12.90212 | 104062.588 | 98.73 | | ^3A1 | 3 | 0.4938009 | 13.43700 | 108376.759 | 99.02 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3869456 | 10.52933 | 84924.743 | 94.72 | | ^1B1 | 2 | 0.5899707 | 16.05392 | 129483.591 | 93.25 | | ^1B1 | 3 | 0.6102704 | 16.60630 | 133938.879 | 94.95 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2964049 | 8.06559 | 65053.364 | 99.15 | | ^3B1 | 2 | 0.5460189 | 14.85793 | 119837.288 | 98.40 | | ^3B1 | 3 | 0.5789091 | 15.75292 | 127055.852 | 98.74 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3869456 | 10.52933 | 84924.743 | 94.72 | | ^1B2 | 2 | 0.5899707 | 16.05392 | 129483.591 | 93.25 | | ^1B2 | 3 | 0.6102704 | 16.60630 | 133938.879 | 94.95 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2964049 | 8.06559 | 65053.364 | 99.15 | | ^3B2 | 2 | 0.5460189 | 14.85793 | 119837.288 | 98.40 | | ^3B2 | 3 | 0.5789091 | 15.75292 | 127055.852 | 98.74 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5239454 | 14.25728 | 114992.733 | 96.11 | | ^1A2 | 2 | 0.5286957 | 14.38654 | 116035.303 | 93.83 | | ^1A2 | 3 | 0.7881544 | 21.44677 | 172979.887 | 93.58 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4938012 | 13.43701 | 108376.835 | 99.02 | | ^3A2 | 2 | 0.5173827 | 14.07870 | 113552.366 | 98.30 | | ^3A2 | 3 | 0.7803873 | 21.23542 | 171275.213 | 98.16 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.5284951003 2 ^1A1 -112.5031066118 3 ^1A1 -112.4559044795 1 ^3A1 -112.5736651564 2 ^3A1 -112.5576580106 3 ^3A1 -112.5380012015 1 ^1B1 -112.6448564506 2 ^1B1 -112.4418313974 3 ^1B1 -112.4215316112 1 ^3B1 -112.7353971129 2 ^3B1 -112.4857831875 3 ^3B1 -112.4528929916 1 ^1B2 -112.6448564506 2 ^1B2 -112.4418313974 3 ^1B2 -112.4215316112 1 ^3B2 -112.7353971129 2 ^3B2 -112.4857831875 3 ^3B2 -112.4528929916 1 ^1A2 -112.5078566063 2 ^1A2 -112.5031063070 3 ^1A2 -112.2436476904 1 ^3A2 -112.5380008539 2 ^3A2 -112.5144194008 3 ^3A2 -112.2514147534 Total SCF energy: -112.6926088500 Total RSTAR energy: -113.0318020527 Total CC3 energy: -113.0449580482 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4982863 | 13.55906 | 109361.197 | 93.33 | | ^1A1 | 2 | 0.5262323 | 14.31951 | 115494.648 | 93.97 | | ^1A1 | 3 | 0.5719557 | 15.56371 | 125529.770 | 94.50 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4591520 | 12.49416 | 100772.209 | 98.94 | | ^3A1 | 2 | 0.4695031 | 12.77583 | 103044.015 | 98.49 | | ^3A1 | 3 | 0.4940070 | 13.44262 | 108422.014 | 98.83 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3840747 | 10.45121 | 84294.661 | 93.66 | | ^1B1 | 2 | 0.5863112 | 15.95434 | 128680.426 | 90.77 | | ^1B1 | 3 | 0.6064829 | 16.50324 | 133107.613 | 93.33 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2949103 | 8.02492 | 64725.334 | 98.99 | | ^3B1 | 2 | 0.5452015 | 14.83569 | 119657.902 | 97.80 | | ^3B1 | 3 | 0.5751761 | 15.65134 | 126236.569 | 98.47 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3840747 | 10.45121 | 84294.661 | 93.66 | | ^1B2 | 2 | 0.5863112 | 15.95434 | 128680.426 | 90.77 | | ^1B2 | 3 | 0.6064829 | 16.50324 | 133107.613 | 93.33 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2949103 | 8.02492 | 64725.334 | 98.99 | | ^3B2 | 2 | 0.5452015 | 14.83569 | 119657.902 | 97.80 | | ^3B2 | 3 | 0.5751761 | 15.65134 | 126236.569 | 98.47 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5226005 | 14.22068 | 114697.556 | 95.36 | | ^1A2 | 2 | 0.5262321 | 14.31950 | 115494.600 | 92.26 | | ^1A2 | 3 | 0.7826213 | 21.29621 | 171765.523 | 31.30 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4940075 | 13.44263 | 108422.113 | 98.83 | | ^3A2 | 2 | 0.5148395 | 14.00949 | 112994.201 | 97.82 | | ^3A2 | 3 | 0.7577192 | 20.61859 | 166300.131 | 6.72 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.5466717673 2 ^1A1 -112.5187257062 3 ^1A1 -112.4730023249 1 ^3A1 -112.5858060776 2 ^3A1 -112.5754549667 3 ^3A1 -112.5509510006 1 ^1B1 -112.6608833075 2 ^1B1 -112.4586468823 3 ^1B1 -112.4384751351 1 ^3B1 -112.7500477254 2 ^3B1 -112.4997565239 3 ^3B1 -112.4697819135 1 ^1B2 -112.6608833075 2 ^1B2 -112.4586468823 3 ^1B2 -112.4384751351 1 ^3B2 -112.7500477254 2 ^3B2 -112.4997565239 3 ^3B2 -112.4697819135 1 ^1A2 -112.5223575234 2 ^1A2 -112.5187259259 3 ^1A2 -112.2623367315 1 ^3A2 -112.5509505493 2 ^3A2 -112.5301185829 3 ^3A2 -112.2872388918 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 9957.885 1041.366 Date and time (Linux) : Wed Oct 9 15:29:54 2019 Host name : nazare079.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 2 hours 45 minutes 59 seconds Total wall time used in DALTON: 17 minutes 22 seconds Date and time (Linux) : Wed Oct 9 15:29:54 2019 Host name : nazare079.cluster