************************************************************************ *************** 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 15:12:53 2019 Host name : nazare077.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 1.900 ******************************************************************* *********** 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 0.81443362 Isotope 1 6 : 0.00000000 0.00000000 -1.08556638 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 -1.0855663788 O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.8144336212 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 C z 3 2 O z 6 Symmetry B1 ( 2) 3 C x 1 4 O x 4 Symmetry B2 ( 3) 5 C y 2 6 O y 5 Interatomic separations (in Angstrom): -------------------------------------- C O ------ ------ C : 0.000000 O : 1.005437 0.000000 Max interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr) between atoms 2 and 1, "O " and "C ". Min YX interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: O C 1.005437 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 6.930962 0.000000 1.000000 0.000000 IC 6.930962 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 72916.15 MHz ( 2.432221 cm-1) @ Nuclear repulsion energy : 25.263157894737 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 0.00207070 0.00526319 0.01755610 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 757487 ( 24.5% ) HERMIT - Megabytes written: 8.677 Time used in TWOINT is 0.63 seconds Total CPU time used in HERMIT: 0.67 seconds Total wall time used in HERMIT: 0.16 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -20.688874 -11.358512 -1.630637 -0.790807 -0.431393 -0.104678 Huckel EWMO eigenvalues for symmetry : 2 -0.743665 -0.279435 Huckel EWMO eigenvalues for symmetry : 3 -0.743665 -0.279435 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 15:12:54 2019 Host name : nazare077.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 70 | 32 16 16 6 @ Number of basis functions 70 | 32 16 16 6 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.21 seconds WALL time used in FORMSUP is 0.04 seconds @ 1 -112.357136015 2.88D+00 -1.12D+02 5 1 1 0 Virial theorem: -V/T = 2.002472 @ MULPOP C 0.28; O -0.28; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -112.728528410 7.00D-01 -3.71D-01 5 1 1 0 Virial theorem: -V/T = 1.986325 @ MULPOP C -0.01; O 0.01; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -112.747100539 1.56D-01 -1.86D-02 5 1 1 0 Virial theorem: -V/T = 1.994326 @ MULPOP C -0.10; O 0.10; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -112.748693130 7.90D-02 -1.59D-03 5 1 1 0 Virial theorem: -V/T = 1.992917 @ MULPOP C -0.08; O 0.08; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -112.748968484 1.62D-02 -2.75D-04 5 1 1 0 Virial theorem: -V/T = 1.993649 @ MULPOP C -0.10; O 0.10; ----------------------------------------------------------------------------- @ 6 -112.748985894 2.09D-03 -1.74D-05 5 1 1 0 Virial theorem: -V/T = 1.993557 @ MULPOP C -0.10; O 0.10; ----------------------------------------------------------------------------- @ 7 -112.748986240 1.66D-04 -3.46D-07 5 1 1 0 Virial theorem: -V/T = 1.993568 @ MULPOP C -0.10; O 0.10; ----------------------------------------------------------------------------- @ 8 -112.748986243 2.91D-05 -2.50D-09 5 1 1 0 Virial theorem: -V/T = 1.993569 @ MULPOP C -0.10; O 0.10; ----------------------------------------------------------------------------- @ 9 -112.748986243 3.94D-06 -7.14D-11 5 1 1 0 Virial theorem: -V/T = 1.993569 @ MULPOP C -0.10; O 0.10; ----------------------------------------------------------------------------- @ 10 -112.748986243 6.93D-07 -1.79D-12 5 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -112.748986242637 6.93D-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 -20.65766500 -11.30461344 -1.60935138 -0.81494184 -0.53677378 0.26394624 0.33600983 0.64929396 0.82092606 0.92762925 1.07777883 1.25102452 1.70849358 1.80293788 2.30881214 2.76816820 2.98279201 3.20854506 3.27782578 3.47727467 4.02099783 5.24573258 5.71958726 6.12944282 6.75896070 2 B1 -0.69891023 0.18153082 0.43461889 0.78180039 1.10932314 1.87244692 2.24523324 2.92536272 3.30402539 3.40949666 3.87957566 4.39982627 5.53292555 6.94940923 7.22047959 7.74540012 3 B2 -0.69891023 0.18153082 0.43461889 0.78180039 1.10932314 1.87244692 2.24523324 2.92536272 3.30402539 3.40949666 3.87957566 4.39982627 5.53292555 6.94940923 7.22047959 7.74540012 4 A2 0.82092606 1.80293788 3.20854506 3.27782578 6.12944282 6.75896070 E(LUMO) : 0.18153082 au (symmetry 3) - E(HOMO) : -0.53677378 au (symmetry 1) ------------------------------------------ gap : 0.71830460 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.384 0.077 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -112.748986242637 @ Nuclear repulsion: 25.263157894737 @ Electronic energy: -138.012144137374 @ Final gradient norm: 0.000000693398 Date and time (Linux) : Wed Oct 9 15:12:54 2019 Host name : nazare077.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 0.0006 0.9982 -0.0399 0.0131 0.0109 -0.1182 -0.0019 2 C :s 0.0023 -0.0008 0.4311 -0.4521 0.6582 -0.2743 0.3376 3 C :s 0.0004 0.0060 -0.0055 -0.0056 -0.0131 0.3442 0.7928 4 C :s 0.0008 -0.0040 -0.1279 0.1659 0.2460 -3.6301 -2.5153 5 C :pz 0.0013 0.0124 0.4284 -0.2809 -0.7211 -0.1064 -0.2566 6 C :pz 0.0003 -0.0059 -0.0925 0.0508 0.0901 -0.4147 -0.3285 7 C :pz 0.0004 -0.0037 -0.1343 0.1187 0.1333 -1.7198 1.4633 8 C :dxx -0.0001 -0.0002 -0.0089 0.0047 0.0065 0.0416 0.1073 9 C :dyy -0.0001 -0.0002 -0.0089 0.0047 0.0065 0.0416 0.1073 10 C :dzz -0.0001 0.0019 0.0211 -0.0133 -0.0128 0.0365 0.0656 11 C :dxx 0.0000 0.0014 -0.0118 0.0005 0.0029 0.3170 0.6124 12 C :dyy 0.0000 0.0014 -0.0118 0.0005 0.0029 0.3170 0.6124 13 C :dzz 0.0001 0.0021 0.0139 -0.0107 -0.0133 0.1256 0.7041 14 C :fxxz 0.0001 0.0001 -0.0012 0.0018 -0.0006 0.0117 0.0230 15 C :fyyz 0.0001 0.0001 -0.0012 0.0018 -0.0006 0.0117 0.0230 16 C :fzzz -0.0001 0.0006 0.0055 -0.0026 -0.0034 -0.0090 0.0253 17 O :s 0.9952 -0.0026 -0.0282 0.0140 0.0060 0.0224 0.0205 18 O :s -0.0147 -0.0038 0.7588 0.4984 -0.0983 0.3437 -0.0273 19 O :s 0.0068 0.0004 -0.0098 0.0094 0.0029 -0.2060 0.0733 20 O :s -0.0038 -0.0004 -0.1407 0.1225 -0.0278 3.4465 -1.4810 21 O :pz -0.0051 -0.0040 -0.3237 0.8286 0.2980 0.0773 0.1132 22 O :pz 0.0045 0.0062 0.0966 -0.0911 -0.0501 -0.1137 -0.1487 23 O :pz 0.0027 0.0020 0.1021 -0.0976 -0.0197 -0.5795 0.3061 24 O :dxx 0.0010 0.0002 -0.0017 0.0038 0.0015 -0.0217 0.0067 25 O :dyy 0.0010 0.0002 -0.0017 0.0038 0.0015 -0.0217 0.0067 26 O :dzz 0.0015 0.0005 0.0089 -0.0068 -0.0038 -0.0189 0.0011 27 O :dxx 0.0026 0.0001 -0.0085 0.0133 0.0080 -0.1836 0.0499 28 O :dyy 0.0026 0.0001 -0.0085 0.0133 0.0080 -0.1836 0.0499 29 O :dzz 0.0021 -0.0012 0.0006 0.0014 0.0011 -0.1194 0.1041 Orbital 8 9 10 11 12 13 14 1 C :s -0.2918 -0.0000 -0.1185 0.2626 0.4147 -0.0444 0.0000 2 C :s -1.1824 -0.0000 -0.3507 1.0388 2.4965 -0.6046 0.0000 3 C :s -0.6542 0.0000 0.4470 0.6435 -1.9181 0.4409 0.0000 4 C :s 1.3240 -0.0000 -2.1328 2.1709 2.2005 0.0707 0.0000 5 C :pz -0.0116 0.0000 0.1656 0.1532 -0.2934 -1.7596 -0.0000 6 C :pz -1.0826 -0.0000 0.6245 0.9414 -1.1201 1.5116 0.0000 7 C :pz 0.2721 -0.0000 -1.4600 1.8112 -0.5157 0.1419 0.0000 8 C :dxx -0.0483 -0.0149 0.0625 0.0472 -0.2321 -0.0209 0.0194 9 C :dyy -0.0483 0.0149 0.0625 0.0472 -0.2321 -0.0209 -0.0194 10 C :dzz -0.0730 -0.0000 0.0336 0.1390 -0.2669 0.2259 0.0000 11 C :dxx -0.4037 0.4917 0.6512 0.4985 -1.4019 0.4911 -0.2465 12 C :dyy -0.4037 -0.4917 0.6512 0.4985 -1.4019 0.4911 0.2465 13 C :dzz -0.5168 -0.0000 -0.4668 0.4001 -1.9627 -0.6218 0.0000 14 C :fxxz 0.0446 0.0132 -0.0413 -0.0678 0.0202 -0.1539 0.0458 15 C :fyyz 0.0446 -0.0132 -0.0413 -0.0678 0.0202 -0.1539 -0.0458 16 C :fzzz 0.0660 0.0000 -0.1109 -0.0123 -0.0061 -0.1424 -0.0000 17 O :s -0.0400 -0.0000 0.0703 0.1780 0.0760 0.1860 0.0000 18 O :s 0.0490 0.0000 -0.0851 0.9267 0.2217 0.9542 0.0000 19 O :s 0.2346 0.0000 -0.0549 1.2774 0.0908 0.6127 -0.0000 20 O :s 0.5886 0.0000 2.2581 -10.9543 2.6770 -2.2680 -0.0000 21 O :pz 0.1999 -0.0000 0.3878 0.2559 0.1848 -0.4820 0.0000 22 O :pz 0.7177 -0.0000 -0.3795 -0.2131 -0.3906 -0.8533 0.0000 23 O :pz -2.3738 -0.0000 0.2885 2.3150 -1.2588 1.4883 0.0000 24 O :dxx 0.0345 0.0068 -0.0140 0.1062 -0.0016 0.0546 -0.0053 25 O :dyy 0.0345 -0.0068 -0.0140 0.1062 -0.0016 0.0546 0.0053 26 O :dzz 0.0106 -0.0000 -0.0025 0.1071 0.0195 0.0243 -0.0000 27 O :dxx 0.1709 0.0365 -0.0656 0.9757 0.0551 0.6037 0.5151 28 O :dyy 0.1709 -0.0365 -0.0656 0.9757 0.0551 0.6037 -0.5151 29 O :dzz 0.2514 -0.0000 -0.0564 1.0291 0.1733 0.0415 0.0000 30 O :fxxz -0.0424 0.0017 -0.0003 0.0156 0.0247 0.0217 -0.0013 31 O :fyyz -0.0424 -0.0017 -0.0003 0.0156 0.0247 0.0217 0.0013 32 O :fzzz -0.0637 -0.0000 0.0225 0.0377 0.0082 0.0841 -0.0000 Orbital 15 1 C :s -0.5361 2 C :s -2.2714 3 C :s -1.9460 4 C :s 0.6066 5 C :pz 1.3194 6 C :pz -6.1155 7 C :pz -1.0580 8 C :dxx -0.2181 9 C :dyy -0.2181 10 C :dzz -0.2599 11 C :dxx -0.6352 12 C :dyy -0.6352 13 C :dzz -1.6806 14 C :fxxz 0.1741 15 C :fyyz 0.1741 16 C :fzzz 0.2282 17 O :s 0.0126 18 O :s -0.0934 19 O :s 0.2675 20 O :s 6.3256 21 O :pz -1.1679 22 O :pz 0.4466 23 O :pz -2.6938 24 O :dxx 0.0209 25 O :dyy 0.0209 26 O :dzz 0.0335 27 O :dxx 0.0212 28 O :dyy 0.0212 29 O :dzz 0.9339 30 O :fxxz -0.0553 31 O :fyyz -0.0553 32 O :fzzz -0.1536 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :px 0.4991 -0.6047 0.2788 0.3257 0.2535 -4.5012 -0.9073 2 C :px -0.0564 0.2534 1.6608 -0.2733 0.1238 7.2881 -0.1284 3 C :px -0.1040 -0.8405 -1.1822 -1.2127 0.4018 0.6917 -0.2648 4 C :dxz 0.0347 0.0198 0.0198 -0.0354 0.0144 0.0076 0.0681 5 C :dxz 0.0398 -0.0301 -0.0103 -0.6097 1.5806 0.4425 -1.3228 6 C :fxxx -0.0001 -0.0229 -0.1100 0.0175 0.0042 -0.4946 -0.0444 7 C :fxyy -0.0001 -0.0229 -0.1100 0.0175 0.0042 -0.4946 -0.0444 8 C :fxzz 0.0087 -0.0247 -0.1067 -0.0642 0.1019 -0.4511 -0.2312 9 O :px 0.8006 0.5229 -0.1199 -0.3303 -0.0745 -0.0502 0.2704 10 O :px -0.0155 -0.1105 0.0864 -1.0034 -1.1000 -0.2364 0.0178 11 O :px -0.0433 0.4553 -0.2631 2.2610 -0.6982 -0.4026 1.3559 12 O :dxz -0.0150 0.0073 -0.0197 0.0247 -0.0291 -0.0033 -0.0000 13 O :dxz -0.0307 -0.0100 -0.0233 -0.1966 0.1768 0.2959 -1.6193 14 O :fxxx 0.0005 0.0097 -0.0080 0.0712 0.0642 0.0131 0.0204 15 O :fxyy 0.0005 0.0097 -0.0080 0.0712 0.0642 0.0131 0.0204 16 O :fxzz 0.0060 0.0107 -0.0085 0.0921 0.0406 -0.0434 0.0687 Orbital 8 9 10 11 1 C :px -0.0000 0.0458 0.0515 -1.0956 2 C :px 0.0000 -0.3895 -1.0037 6.6694 3 C :px 0.0000 0.2182 -0.2855 -0.4531 4 C :dxz 0.0000 -0.7898 -0.1768 -0.1334 5 C :dxz 0.0000 1.0080 -0.3155 0.1297 6 C :fxxx -0.2024 0.0140 0.2480 -0.9502 7 C :fxyy 0.6073 0.0140 0.2480 -0.9502 8 C :fxzz -0.0000 0.6136 -0.4203 -0.9334 9 O :px -0.0000 1.4190 3.1717 0.9882 10 O :px 0.0000 -2.6812 -4.4217 -1.4241 11 O :px -0.0000 -0.6139 0.0048 -0.2067 12 O :dxz 0.0000 0.0466 0.0229 0.0234 13 O :dxz 0.0000 0.1316 -0.3687 -0.1290 14 O :fxxx -0.0106 0.1665 0.3248 0.0954 15 O :fxyy 0.0319 0.1665 0.3248 0.0954 16 O :fxzz 0.0000 0.0533 0.4467 0.0912 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :py 0.4991 -0.6047 0.2788 0.3257 0.2535 -4.5012 -0.9073 2 C :py -0.0564 0.2534 1.6608 -0.2733 0.1238 7.2881 -0.1284 3 C :py -0.1040 -0.8405 -1.1822 -1.2127 0.4018 0.6917 -0.2648 4 C :dyz 0.0347 0.0198 0.0198 -0.0354 0.0144 0.0076 0.0681 5 C :dyz 0.0398 -0.0301 -0.0103 -0.6097 1.5806 0.4425 -1.3228 6 C :fxxy -0.0001 -0.0229 -0.1100 0.0175 0.0042 -0.4946 -0.0444 7 C :fyyy -0.0001 -0.0229 -0.1100 0.0175 0.0042 -0.4946 -0.0444 8 C :fyzz 0.0087 -0.0247 -0.1067 -0.0642 0.1019 -0.4511 -0.2312 9 O :py 0.8006 0.5229 -0.1199 -0.3303 -0.0745 -0.0502 0.2704 10 O :py -0.0155 -0.1105 0.0864 -1.0034 -1.1000 -0.2364 0.0178 11 O :py -0.0433 0.4553 -0.2631 2.2610 -0.6982 -0.4026 1.3559 12 O :dyz -0.0150 0.0073 -0.0197 0.0247 -0.0291 -0.0033 -0.0000 13 O :dyz -0.0307 -0.0100 -0.0233 -0.1966 0.1768 0.2959 -1.6193 14 O :fxxy 0.0005 0.0097 -0.0080 0.0712 0.0642 0.0131 0.0204 15 O :fyyy 0.0005 0.0097 -0.0080 0.0712 0.0642 0.0131 0.0204 16 O :fyzz 0.0060 0.0107 -0.0085 0.0921 0.0406 -0.0434 0.0687 Orbital 8 9 10 11 1 C :py -0.0000 0.0458 0.0515 -1.0956 2 C :py 0.0000 -0.3895 -1.0037 6.6694 3 C :py 0.0000 0.2182 -0.2855 -0.4531 4 C :dyz 0.0000 -0.7898 -0.1768 -0.1334 5 C :dyz -0.0000 1.0080 -0.3155 0.1297 6 C :fxxy 0.6073 0.0140 0.2480 -0.9502 7 C :fyyy -0.2024 0.0140 0.2480 -0.9502 8 C :fyzz -0.0000 0.6136 -0.4203 -0.9334 9 O :py -0.0000 1.4190 3.1717 0.9882 10 O :py 0.0000 -2.6812 -4.4217 -1.4241 11 O :py -0.0000 -0.6139 0.0048 -0.2067 12 O :dyz 0.0000 0.0466 0.0229 0.0234 13 O :dyz 0.0000 0.1316 -0.3687 -0.1290 14 O :fxxy 0.0319 0.1665 0.3248 0.0954 15 O :fyyy -0.0106 0.1665 0.3248 0.0954 16 O :fyzz 0.0000 0.0533 0.4467 0.0912 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 C :dxy -0.0299 0.0387 -0.9434 0.6721 0.3024 -0.0659 2 C :dxy 0.9835 -0.4929 0.3526 -0.5254 0.0598 -0.1954 3 C :fxyz 0.0265 0.0915 -0.6035 -0.9299 0.5154 -0.2384 4 O :dxy 0.0136 -0.0106 -0.0317 -0.0049 -0.3342 -1.1304 5 O :dxy 0.0731 1.0303 0.3966 0.5162 -0.1372 0.7629 6 O :fxyz 0.0034 -0.0027 0.0915 -0.0261 1.0640 -0.3780 Total CPU time used in SIRIUS : 0.43 seconds Total wall time used in SIRIUS : 0.09 seconds Date and time (Linux) : Wed Oct 9 15:12:54 2019 Host name : nazare077.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -20.6577 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.3046 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 : -113.0868469233819269 Iter. 1: Coupled cluster CC2 energy : -113.0866321100998562 Iter. 2: Coupled cluster CC2 energy : -113.0905745824342716 Iter. 3: Coupled cluster CC2 energy : -113.0914672156377065 Iter. 4: Coupled cluster CC2 energy : -113.0913474989003049 Iter. 5: Coupled cluster CC2 energy : -113.0913385018800597 Iter. 6: Coupled cluster CC2 energy : -113.0913422184653427 Iter. 7: Coupled cluster CC2 energy : -113.0913422268820341 CC2 energy converged to within 0.10D-07 is -113.091342226882 Final 2-norm of the CC vector function: 1.64563915D-05 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.7489862426 Total MP2 energy: -113.0868469234 Total CC2 energy: -113.0913422269 +--------------------------------------------+ ! 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 0.4931337990 13.4188532712 2 0.5076559679 13.8140215889 3 0.5782775580 15.7357328103 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.598208427894193 @@ 1 2 -112.583686258986901 @@ 1 3 -112.513064668896746 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1365 % Double Excitation Contribution : 2.8635 % ||T1||/||T2|| : 5.8243 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 | | -0.662405 | | 2 2 | 2 1 | 83 | | 0.199660 | | 3 3 | 1 1 | 97 | | 0.662406 | | 3 3 | 2 1 | 98 | | -0.199661 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.051316 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.051314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.197116 Printed all double excitations greater than 0.033844 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1644 % Double Excitation Contribution : 3.8356 % ||T1||/||T2|| : 5.0071 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 | | 0.952468 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.059085 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.064363 | | 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | -0.052668 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | 0.061922 | | 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | -0.052668 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | 0.061922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.196127 Printed all double excitations greater than 0.039170 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1156 % Double Excitation Contribution : 2.8844 % ||T1||/||T2|| : 5.8026 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 | | 0.907581 | | 2 2 | 1 1 | 82 | | 0.217801 | | 3 3 | 1 1 | 97 | | 0.217798 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.073833 | | 2 1 2 1 | 2 2 1 3 | 83 56 | 3459 | 0.042076 | | 3 1 3 1 | 2 2 1 3 | 98 56 | 4809 | 0.042077 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.037977 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.037977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.197095 Printed all double excitations greater than 0.033967 -------------------------- 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 0.4192329059 11.4079076767 2 0.4526103853 12.3161550914 3 0.4781560841 13.0112889173 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.672109320952899 @@ 1 2 -112.638731841597775 @@ 1 3 -112.613186142763141 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2529 % Double Excitation Contribution (+/-): 0.3267 % / 0.4204 % ||T1||/||T2|| : 11.5264 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 | | 0.649223 | | 2 2 | 2 1 | 83 | | -0.227670 | | 3 3 | 1 1 | 97 | | 0.649246 | | 3 3 | 2 1 | 98 | | -0.227681 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | 0.033033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.199252 Printed all double excitations greater than 0.017287 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1609 % Double Excitation Contribution (+/-): 0.1958 % / 0.6432 % ||T1||/||T2|| : 10.8712 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 | | -0.658881 | | 2 2 | 2 1 | 83 | | 0.217227 | | 3 3 | 1 1 | 97 | | 0.658863 | | 3 3 | 2 1 | 98 | | -0.217217 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.039453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.199159 Printed all double excitations greater than 0.018320 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0052 % Double Excitation Contribution (+/-): 0.2831 % / 0.7116 % ||T1||/||T2|| : 9.9763 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 | | 0.949365 | | 1 1 | 2 3 | 56 | | 0.244673 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.026190 | | 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | -0.022854 | | 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | -0.022986 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | 0.028069 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | -0.022986 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | 0.028069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.199003 Printed all double excitations greater than 0.019948 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3701661241 10.0727326241 2 0.5680007660 15.4560870762 3 0.6124249607 16.6649309046 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.721176102792356 @@ 2 2 -112.523341460843824 @@ 2 3 -112.478917266211170 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4824 % Double Excitation Contribution : 3.5176 % ||T1||/||T2|| : 5.2372 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 | | 0.936663 | | 2 1 | 2 3 | 32 | | -0.205522 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.043828 | | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.043163 | | 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.049201 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.058157 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | -0.043541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.196451 Printed all double excitations greater than 0.037510 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1698 % Double Excitation Contribution : 5.8302 % ||T1||/||T2|| : 4.0190 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 | | -0.903044 | | 2 1 | 2 2 | 17 | | 0.225925 | | 2 1 | 1 3 | 31 | | 0.197099 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.100100 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.084364 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.058827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.194082 Printed all double excitations greater than 0.048292 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.6649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8738 % Double Excitation Contribution : 3.1262 % ||T1||/||T2|| : 5.5667 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 32 | | 0.942491 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.043031 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.076067 | | 2 1 1 1 | 14 19 1 2 | 14 46 | 3524 | 0.038375 | | 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | 0.043133 | | 1 1 2 1 | 23 18 1 2 | 68 45 | 3500 | -0.040500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9492 Printed all single excitations greater than 0.196849 Printed all double excitations greater than 0.035362 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2780886233 7.5671763721 2 0.5166984990 14.0600813765 3 0.5877593753 15.9937461848 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.813253603614598 @@ 2 2 -112.574643727902099 @@ 2 3 -112.503582851563124 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3758 % Double Excitation Contribution (+/-): 0.1587 % / 0.4654 % ||T1||/||T2|| : 12.6177 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 | | 0.934467 | | 2 1 | 2 3 | 32 | | -0.318932 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.016835 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | 0.021351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.199375 Printed all double excitations greater than 0.015801 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0601 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3769 % Double Excitation Contribution (+/-): 0.4788 % / 1.1443 % ||T1||/||T2|| : 7.7852 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 | | -0.931331 | | 2 1 | 2 2 | 17 | | 0.298832 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.037790 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | -0.035803 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.043819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.198370 Printed all double excitations greater than 0.025481 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1668 % Double Excitation Contribution (+/-): 0.2154 % / 0.6177 % ||T1||/||T2|| : 10.9099 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 | | 0.311292 | | 2 1 | 2 3 | 32 | | 0.920498 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 14 17 1 2 | 59 44 | (+) 3413 | 0.020705 | | 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | -0.025368 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | -0.020333 | | 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.022989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.199165 Printed all double excitations greater than 0.018255 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 52 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3701661241 10.0727326241 2 0.5680007660 15.4560870762 3 0.6124249607 16.6649309046 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.721176102792356 @@ 3 2 -112.523341460843824 @@ 3 3 -112.478917266211155 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4824 % Double Excitation Contribution : 3.5176 % ||T1||/||T2|| : 5.2372 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 | | 0.936663 | | 3 1 | 2 3 | 32 | | -0.205522 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.043163 | | 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.049201 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.043828 | | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | -0.043541 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.058157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.196451 Printed all double excitations greater than 0.037510 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1698 % Double Excitation Contribution : 5.8302 % ||T1||/||T2|| : 4.0190 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 | | -0.903044 | | 3 1 | 2 2 | 17 | | 0.225925 | | 3 1 | 1 3 | 31 | | 0.197099 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.084364 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.100100 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.058827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.194082 Printed all double excitations greater than 0.048292 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.6649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8738 % Double Excitation Contribution : 3.1262 % ||T1||/||T2|| : 5.5667 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 32 | | 0.942491 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.043031 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.076067 | | 3 1 1 1 | 14 19 2 2 | 29 46 | 3539 | 0.038375 | | 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | 0.043133 | | 1 1 3 1 | 17 18 1 2 | 68 45 | 3500 | -0.040500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9492 Printed all single excitations greater than 0.196849 Printed all double excitations greater than 0.035362 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 52 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2780886233 7.5671763721 2 0.5166984990 14.0600813765 3 0.5877593753 15.9937461848 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.813253603614598 @@ 3 2 -112.574643727902099 @@ 3 3 -112.503582851563110 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3758 % Double Excitation Contribution (+/-): 0.1587 % / 0.4654 % ||T1||/||T2|| : 12.6177 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 | | 0.934467 | | 3 1 | 2 3 | 32 | | -0.318932 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.016835 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | 0.021351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.199375 Printed all double excitations greater than 0.015801 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0601 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3769 % Double Excitation Contribution (+/-): 0.4788 % / 1.1443 % ||T1||/||T2|| : 7.7852 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 | | -0.931331 | | 3 1 | 2 2 | 17 | | 0.298832 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.043819 | | 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.037790 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | 0.035803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.198370 Printed all double excitations greater than 0.025481 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1668 % Double Excitation Contribution (+/-): 0.2154 % / 0.6177 % ||T1||/||T2|| : 10.9099 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 | | 0.311292 | | 3 1 | 2 3 | 32 | | 0.920498 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 23 17 1 2 | 74 44 | (+) 3428 | 0.020705 | | 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | -0.025368 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | -0.020333 | | 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.022989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.199165 Printed all double excitations greater than 0.018255 ******************************************************************************* -------------------------- 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 0.4820050361 13.1160242292 2 0.4931339892 13.4188584469 3 0.7713688359 20.9900137604 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.609337190753124 @@ 4 2 -112.598208237689704 @@ 4 3 -112.319973391013804 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9550 % Double Excitation Contribution : 3.0450 % ||T1||/||T2|| : 5.6428 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 | | -0.658141 | | 2 3 | 2 1 | 35 | | 0.206108 | | 3 2 | 1 1 | 19 | | 0.658165 | | 3 2 | 2 1 | 20 | | -0.206115 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.045487 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.045486 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.045486 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.045487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.196932 Printed all double excitations greater than 0.034900 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4444 % Double Excitation Contribution : 3.5556 % ||T1||/||T2|| : 5.2082 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 | | 0.660042 | | 2 3 | 2 1 | 35 | | -0.198951 | | 3 2 | 1 1 | 19 | | 0.660040 | | 3 2 | 2 1 | 20 | | -0.198949 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.053782 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.048488 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.053782 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.048487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.196412 Printed all double excitations greater than 0.037712 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.9900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3740 % Double Excitation Contribution : 4.6260 % ||T1||/||T2|| : 4.5406 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 35 | | 0.660369 | | 3 2 | 2 1 | 20 | | 0.660386 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 27 3 3 | 16 81 | 9940 | 0.058917 | | 3 1 2 1 | 13 19 1 2 | 31 46 | 8275 | 0.062336 | | 3 1 2 1 | 13 27 1 3 | 31 81 | 9955 | 0.062335 | | 2 1 3 1 | 13 19 1 2 | 46 46 | 8290 | 0.058918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9418 Printed all single excitations greater than 0.195319 Printed all double excitations greater than 0.043016 ******************************************************************************* -------------------------- 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 0.4526100457 12.3161458516 2 0.4810965539 13.0913031693 3 0.7648569306 20.8128158032 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.638732181153557 @@ 4 2 -112.610245673018014 @@ 4 3 -112.326485296320115 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1609 % Double Excitation Contribution (+/-): 0.1958 % / 0.6432 % ||T1||/||T2|| : 10.8711 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 | | 0.658878 | | 2 3 | 2 1 | 35 | | -0.217223 | | 3 2 | 1 1 | 19 | | 0.658866 | | 3 2 | 2 1 | 20 | | -0.217222 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.021037 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.018414 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.021037 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | -0.018414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.199159 Printed all double excitations greater than 0.018320 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9455 % Double Excitation Contribution (+/-): 0.2277 % / 0.8268 % ||T1||/||T2|| : 9.6867 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 | | 0.665093 | | 2 3 | 2 1 | 35 | | -0.207195 | | 3 2 | 1 1 | 19 | | -0.665085 | | 3 2 | 2 1 | 20 | | 0.207194 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.025623 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.025623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.198943 Printed all double excitations greater than 0.020538 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6104 % Double Excitation Contribution (+/-): 0.3436 % / 1.0460 % ||T1||/||T2|| : 8.4240 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 | | 0.212233 | | 2 3 | 2 1 | 35 | | 0.666550 | | 3 2 | 1 1 | 19 | | 0.212281 | | 3 2 | 2 1 | 20 | | 0.666697 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 27 3 3 | 16 81 | (-) 9940 | -0.027877 | | 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | -0.029643 | | 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | -0.029634 | | 2 1 3 1 | 13 19 1 2 | 46 46 | (-) 8290 | -0.027886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.198606 Printed all double excitations greater than 0.023576 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 : -113.0913422268820341 Iter. 1: Coupled cluster CCSD energy : -113.0865396987282026 Iter. 2: Coupled cluster CCSD energy : -113.0932922377478036 Iter. 3: Coupled cluster CCSD energy : -113.0941036402219027 Iter. 4: Coupled cluster CCSD energy : -113.0941034659626183 Iter. 5: Coupled cluster CCSD energy : -113.0941281743515958 Iter. 6: Coupled cluster CCSD energy : -113.0941215038788670 Iter. 7: Coupled cluster CCSD energy : -113.0941205442635891 Iter. 8: Coupled cluster CCSD energy : -113.0941203035470295 Iter. 9: Coupled cluster CCSD energy : -113.0941201486088090 Iter. 10: Coupled cluster CCSD energy : -113.0941201214070162 Iter. 11: Coupled cluster CCSD energy : -113.0941201053086473 Iter. 12: Coupled cluster CCSD energy : -113.0941201052447269 CCSD energy converged to within 0.10D-07 is -113.094120105245 Final 2-norm of the CC vector function: 5.09370703D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.7489862426 Total RSTAR energy: -113.0913422269 Total CCSD energy: -113.0941201052 +--------------------------------------------+ ! 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 0.4791475398 13.0382677981 2 0.5060503175 13.7703296189 3 0.5734676094 15.6048474510 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.614972565468364 @@ 1 2 -112.588069787749035 @@ 1 3 -112.520652495857959 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9388 % Double Excitation Contribution : 5.0612 % ||T1||/||T2|| : 4.3311 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 | | -0.651392 | | 2 2 | 2 1 | 83 | | 0.207307 | | 3 3 | 1 1 | 97 | | 0.651392 | | 3 3 | 2 1 | 98 | | -0.207307 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.065057 | | 2 2 2 2 | 2 1 1 1 | 83 82 | 3485 | 0.045070 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.065057 | | 3 3 3 3 | 2 1 1 1 | 98 97 | 4850 | -0.045070 | | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.050713 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.050713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.194873 Printed all double excitations greater than 0.044994 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2055 % Double Excitation Contribution : 5.7945 % ||T1||/||T2|| : 4.0321 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 | | 0.943197 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.063870 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.076227 | | 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | -0.051335 | | 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | -0.065061 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | 0.076751 | | 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | -0.065061 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | 0.076751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.194119 Printed all double excitations greater than 0.048144 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8803 % Double Excitation Contribution : 5.1197 % ||T1||/||T2|| : 4.3049 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 | | 0.904460 | | 2 2 | 1 1 | 82 | | 0.195810 | | 3 3 | 1 1 | 97 | | 0.195810 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.096777 | | 2 1 2 1 | 2 2 1 3 | 83 56 | 3459 | 0.047510 | | 3 1 3 1 | 2 2 1 3 | 98 56 | 4809 | 0.047510 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.069643 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.069643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.194813 Printed all double excitations greater than 0.045254 -------------------------- 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 0.4091513159 11.1335736580 2 0.4440183996 12.0823552675 3 0.4776521740 12.9975768268 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.684968789308130 @@ 1 2 -112.650101705654990 @@ 1 3 -112.616467931195700 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0959 % Double Excitation Contribution (+/-): 0.3468 % / 0.5573 % ||T1||/||T2|| : 10.4693 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 | | 0.647449 | | 2 2 | 2 1 | 83 | | -0.230150 | | 3 3 | 1 1 | 97 | | 0.647449 | | 3 3 | 2 1 | 98 | | -0.230150 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | 0.034120 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.199094 Printed all double excitations greater than 0.019017 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0824 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9565 % Double Excitation Contribution (+/-): 0.1623 % / 0.8812 % ||T1||/||T2|| : 9.7380 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 | | -0.656308 | | 2 2 | 2 1 | 83 | | 0.221188 | | 3 3 | 1 1 | 97 | | 0.656309 | | 3 3 | 2 1 | 98 | | -0.221188 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.044734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.198954 Printed all double excitations greater than 0.020431 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6129 % Double Excitation Contribution (+/-): 0.2497 % / 1.1374 % ||T1||/||T2|| : 8.4317 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 | | 0.952291 | | 1 1 | 2 3 | 56 | | 0.226401 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.030832 | | 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | -0.027317 | | 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | -0.030635 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | 0.035954 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | -0.030635 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | 0.035954 | | 1 2 2 1 | 1 1 1 3 | 46 31 | (-) 7282 | 0.024126 | | 1 3 3 1 | 1 1 1 3 | 52 31 | (-) 10654 | 0.024126 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.198608 Printed all double excitations greater than 0.023555 ******************************************************************************* -------------------------- 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 0.3669364470 9.9848486386 2 0.5676629451 15.4468945004 3 0.6103970571 16.6097488417 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.727183658293669 @@ 2 2 -112.526457160162636 @@ 2 3 -112.483723048134451 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6310 % Double Excitation Contribution : 5.3690 % ||T1||/||T2|| : 4.1983 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 | | 0.929994 | | 2 1 | 2 3 | 32 | | -0.203953 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.047711 | | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.052853 | | 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.062537 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.091323 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | -0.054069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.194557 Printed all double excitations greater than 0.046342 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7195 % Double Excitation Contribution : 8.2805 % ||T1||/||T2|| : 3.3281 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 | | -0.881945 | | 2 1 | 2 2 | 17 | | 0.235002 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.101375 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.073500 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.112664 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | -0.061686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9302 Printed all single excitations greater than 0.191541 Printed all double excitations greater than 0.057552 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.6097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0287 % Double Excitation Contribution : 4.9713 % ||T1||/||T2|| : 4.3721 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 | | 0.213676 | | 2 1 | 2 3 | 32 | | 0.926223 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.115359 | | 2 1 1 1 | 7 17 3 2 | 37 44 | 3391 | 0.047607 | | 2 1 1 1 | 14 19 1 2 | 14 46 | 3524 | 0.049018 | | 2 1 1 1 | 13 19 2 2 | 28 46 | 3538 | -0.045628 | | 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | 0.053250 | | 1 1 2 1 | 23 18 1 2 | 68 45 | 3500 | -0.057374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.194965 Printed all double excitations greater than 0.044593 ******************************************************************************* -------------------------- 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 0.2772076652 7.5432042843 2 0.5181930958 14.1007514240 3 0.5843447959 15.9008307527 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.816912440022193 @@ 2 2 -112.575927009471656 @@ 2 3 -112.509775309329910 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1128 % Double Excitation Contribution (+/-): 0.1447 % / 0.7425 % ||T1||/||T2|| : 10.5695 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 | | 0.932376 | | 2 1 | 2 3 | 32 | | -0.320783 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.021638 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.022617 | | 2 1 1 1 | 5 17 3 2 | 35 44 | (-) 3389 | 0.019152 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | 0.030389 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | 0.021173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.199111 Printed all double excitations greater than 0.018838 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2953 % Double Excitation Contribution (+/-): 0.3415 % / 1.3631 % ||T1||/||T2|| : 7.5936 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 | | -0.926473 | | 2 1 | 2 2 | 17 | | 0.307476 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.035648 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | -0.028786 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.042651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.198288 Printed all double excitations greater than 0.026113 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6440 % Double Excitation Contribution (+/-): 0.2020 % / 1.1541 % ||T1||/||T2|| : 8.5290 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 | | 0.311864 | | 2 1 | 2 3 | 32 | | 0.924270 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | -0.047710 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | -0.028063 | | 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.033097 | | 1 1 2 1 | 23 18 1 2 | 68 45 | (-) 3500 | 0.025338 | | 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | -0.024626 | | 2 1 3 3 | 10 5 1 1 | 43 56 | (-) 11341 | 0.023880 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.198639 Printed all double excitations greater than 0.023290 ******************************************************************************* -------------------------- 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 0.3669364470 9.9848486386 2 0.5676629451 15.4468945004 3 0.6103970571 16.6097488417 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.727183658293669 @@ 3 2 -112.526457160162636 @@ 3 3 -112.483723048134451 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6310 % Double Excitation Contribution : 5.3690 % ||T1||/||T2|| : 4.1983 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 | | 0.929994 | | 3 1 | 2 3 | 32 | | -0.203953 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.052853 | | 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.062537 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.047711 | | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | -0.054069 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.091323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.194557 Printed all double excitations greater than 0.046342 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7195 % Double Excitation Contribution : 8.2805 % ||T1||/||T2|| : 3.3281 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 | | -0.881945 | | 3 1 | 2 2 | 17 | | 0.235002 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.073500 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.101375 | | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | -0.061686 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.112664 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9302 Printed all single excitations greater than 0.191541 Printed all double excitations greater than 0.057552 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.6097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0287 % Double Excitation Contribution : 4.9713 % ||T1||/||T2|| : 4.3721 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 | | 0.213676 | | 3 1 | 2 3 | 32 | | 0.926223 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.115359 | | 3 1 1 1 | 7 17 3 2 | 37 44 | 3391 | 0.047607 | | 3 1 1 1 | 13 19 1 2 | 13 46 | 3523 | -0.045628 | | 3 1 1 1 | 14 19 2 2 | 29 46 | 3539 | 0.049018 | | 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | 0.053250 | | 1 1 3 1 | 17 18 1 2 | 68 45 | 3500 | -0.057374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.194965 Printed all double excitations greater than 0.044593 ******************************************************************************* -------------------------- 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 0.2772076652 7.5432042843 2 0.5181930958 14.1007514240 3 0.5843447959 15.9008307527 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.816912440022193 @@ 3 2 -112.575927009471641 @@ 3 3 -112.509775309329910 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1128 % Double Excitation Contribution (+/-): 0.1447 % / 0.7425 % ||T1||/||T2|| : 10.5695 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 | | 0.932376 | | 3 1 | 2 3 | 32 | | -0.320783 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.021638 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.022617 | | 3 1 1 1 | 5 17 3 2 | 35 44 | (-) 3389 | 0.019152 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | 0.030389 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | 0.021173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.199111 Printed all double excitations greater than 0.018838 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2953 % Double Excitation Contribution (+/-): 0.3415 % / 1.3631 % ||T1||/||T2|| : 7.5936 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 | | -0.926473 | | 3 1 | 2 2 | 17 | | 0.307476 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.042651 | | 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.035648 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | 0.028786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.198288 Printed all double excitations greater than 0.026113 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6440 % Double Excitation Contribution (+/-): 0.2020 % / 1.1541 % ||T1||/||T2|| : 8.5290 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 | | 0.311864 | | 3 1 | 2 3 | 32 | | 0.924270 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | -0.024626 | | 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | -0.047710 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | -0.028063 | | 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.033097 | | 1 1 3 1 | 17 18 1 2 | 68 45 | (-) 3500 | 0.025338 | | 3 2 2 1 | 7 2 1 3 | 25 32 | (-) 10171 | 0.023880 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.198639 Printed all double excitations greater than 0.023290 ******************************************************************************* -------------------------- 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 0.4739236659 12.8961189577 2 0.4791470551 13.0382546101 3 0.7636230286 20.7792396220 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.620196439394078 @@ 4 2 -112.614973050118962 @@ 4 3 -112.330497076673964 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8008 % Double Excitation Contribution : 4.1992 % ||T1||/||T2|| : 4.7764 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 | | -0.651781 | | 2 3 | 2 1 | 35 | | 0.211443 | | 3 2 | 1 1 | 19 | | 0.651781 | | 3 2 | 2 1 | 20 | | -0.211443 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.054130 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.054130 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.054130 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.054130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.195756 Printed all double excitations greater than 0.040984 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5140 % Double Excitation Contribution : 6.4860 % ||T1||/||T2|| : 3.7971 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 | | 0.646488 | | 2 3 | 2 1 | 35 | | -0.205742 | | 3 2 | 1 1 | 19 | | 0.646487 | | 3 2 | 2 1 | 20 | | -0.205742 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.100675 | | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.069048 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.060098 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.069048 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.060098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.193405 Printed all double excitations greater than 0.050935 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1654 % Double Excitation Contribution : 6.8346 % ||T1||/||T2|| : 3.6921 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 | | 0.206267 | | 2 3 | 2 1 | 35 | | 0.647755 | | 3 2 | 1 1 | 19 | | 0.206267 | | 3 2 | 2 1 | 20 | | 0.647758 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 3 3 | 32 32 | 2450 | 0.054370 | | 4 1 1 1 | 4 27 3 3 | 16 81 | 9940 | 0.058253 | | 3 1 2 1 | 13 19 1 2 | 31 46 | 8275 | 0.067330 | | 3 1 2 1 | 13 27 1 3 | 31 81 | 9955 | 0.067329 | | 2 1 3 1 | 13 19 1 2 | 46 46 | 8290 | 0.058253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.193044 Printed all double excitations greater than 0.052286 ******************************************************************************* -------------------------- 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 0.4440191223 12.0823749346 2 0.4673324194 12.7167620185 3 0.7571542714 20.6032157854 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.650100982902458 @@ 4 2 -112.626787685827992 @@ 4 3 -112.336965833841987 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0824 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9565 % Double Excitation Contribution (+/-): 0.1623 % / 0.8812 % ||T1||/||T2|| : 9.7380 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 | | 0.656299 | | 2 3 | 2 1 | 35 | | -0.221213 | | 3 2 | 1 1 | 19 | | 0.656299 | | 3 2 | 2 1 | 20 | | -0.221213 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.025651 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.025651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.198954 Printed all double excitations greater than 0.020431 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2593 % Double Excitation Contribution (+/-): 0.1841 % / 1.5566 % ||T1||/||T2|| : 7.5132 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 | | 0.660087 | | 2 3 | 2 1 | 35 | | -0.213285 | | 3 2 | 1 1 | 19 | | -0.660086 | | 3 2 | 2 1 | 20 | | 0.213285 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.051930 | | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.033139 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.033139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.198252 Printed all double excitations greater than 0.026387 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.6032 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0379 % Double Excitation Contribution (+/-): 0.2518 % / 1.7103 % ||T1||/||T2|| : 7.0686 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 | | 0.217423 | | 2 3 | 2 1 | 35 | | 0.662456 | | 3 2 | 1 1 | 19 | | 0.217453 | | 3 2 | 2 1 | 20 | | 0.662559 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.032823 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.032821 | | 4 1 1 1 | 4 27 3 3 | 16 81 | (-) 9940 | -0.029644 | | 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | -0.032390 | | 3 1 2 1 | 5 24 1 3 | 23 78 | (-) 9803 | -0.029313 | | 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | -0.032385 | | 2 1 3 1 | 5 16 1 2 | 38 43 | (-) 8138 | -0.029318 | | 2 1 3 1 | 13 19 1 2 | 46 46 | (-) 8290 | -0.029649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.198028 Printed all double excitations greater than 0.028015 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 : -113.0941201052447269 Iter. 1: Coupled cluster CC3 energy : -113.1087252261700371 Iter. 2: Coupled cluster CC3 energy : -113.1081818900415925 Iter. 3: Coupled cluster CC3 energy : -113.1085894850255755 Iter. 4: Coupled cluster CC3 energy : -113.1086834081029906 Iter. 5: Coupled cluster CC3 energy : -113.1086733513239722 Iter. 6: Coupled cluster CC3 energy : -113.1086752920701599 Iter. 7: Coupled cluster CC3 energy : -113.1086756146943344 Iter. 8: Coupled cluster CC3 energy : -113.1086756136943166 CC3 energy converged to within 0.10D-07 is -113.108675613694 Final 2-norm of the CC vector function: 2.13554131D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.7489862426 Total RSTAR energy: -113.0941201052 Total CC3 energy: -113.1086756137 +--------------------------------------------+ ! 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= 0.573468 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4770003220 12.9798390311 2 0.4997259413 13.5982345895 3 0.5687460613 15.4763675912 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.631675291663555 @@ 1 2 -112.608949672352281 @@ 1 3 -112.539929552420887 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8037 % Double Excitation Contribution : 6.1963 % ||T1||/||T2|| : 3.8908 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 | | -0.648103 | | 2 2 | 2 1 | 83 | | 0.203338 | | 3 3 | 1 1 | 97 | | 0.648103 | | 3 3 | 2 1 | 98 | | -0.203338 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.072989 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.072989 | | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.063558 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | -0.050900 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.063558 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.050900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.193705 Printed all double excitations greater than 0.049785 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8422 % Double Excitation Contribution : 7.1578 % ||T1||/||T2|| : 3.6015 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 | | 0.939012 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.073928 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.082247 | | 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | -0.053753 | | 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | -0.074163 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | 0.087266 | | 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | -0.074163 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | 0.087266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.192709 Printed all double excitations greater than 0.053508 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7143 % Double Excitation Contribution : 6.2857 % ||T1||/||T2|| : 3.8612 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 | | 0.907407 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.102677 | | 2 1 2 1 | 2 2 1 3 | 83 56 | 3459 | 0.054829 | | 3 1 3 1 | 2 2 1 3 | 98 56 | 4809 | 0.054829 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.081352 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.081352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9237 Printed all single excitations greater than 0.193612 Printed all double excitations greater than 0.050143 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= 0.568746 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.477006 12.979989 2 0.499739 13.598594 3 0.568753 15.476556 Converged root to diff. -0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.539922618703031 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8037 % Double Excitation Contribution : 6.1963 % ||T1||/||T2|| : 3.8908 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 | | -0.648103 | | 2 2 | 2 1 | 83 | | 0.203338 | | 3 3 | 1 1 | 97 | | 0.648103 | | 3 3 | 2 1 | 98 | | -0.203338 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.072989 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.072989 | | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.063558 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | -0.050900 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.063558 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.050900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.193705 Printed all double excitations greater than 0.049785 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8421 % Double Excitation Contribution : 7.1579 % ||T1||/||T2|| : 3.6015 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 | | 0.939011 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.073928 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.082248 | | 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | -0.053753 | | 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | -0.074163 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | 0.087266 | | 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | -0.074163 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | 0.087266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.192709 Printed all double excitations greater than 0.053508 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7143 % Double Excitation Contribution : 6.2857 % ||T1||/||T2|| : 3.8612 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 | | 0.907407 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.102677 | | 2 1 2 1 | 2 2 1 3 | 83 56 | 3459 | 0.054829 | | 3 1 3 1 | 2 2 1 3 | 98 56 | 4809 | 0.054829 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.081352 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.081352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9237 Printed all single excitations greater than 0.193612 Printed all double excitations greater than 0.050143 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= 0.499739 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.477158 12.984123 2 0.499991 13.605453 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= 0.499991 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.477157 12.984115 2 0.499991 13.605435 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.608685073364995 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8390 % Double Excitation Contribution : 6.1610 % ||T1||/||T2|| : 3.9027 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 | | -0.648219 | | 2 2 | 2 1 | 83 | | 0.203428 | | 3 3 | 1 1 | 97 | | 0.648219 | | 3 3 | 2 1 | 98 | | -0.203428 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.072735 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.072735 | | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.063131 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | -0.050678 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.063131 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.050678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.193741 Printed all double excitations greater than 0.049643 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8802 % Double Excitation Contribution : 7.1198 % ||T1||/||T2|| : 3.6118 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 | | 0.939140 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.073586 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.082053 | | 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | -0.053689 | | 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | -0.073941 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | 0.086994 | | 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | -0.073941 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | 0.086994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.192749 Printed all double excitations greater than 0.053366 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.477157 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.477203 12.985348 Converged root to diff. -0.000045 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.631472829517378 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9853 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8481 % Double Excitation Contribution : 6.1519 % ||T1||/||T2|| : 3.9058 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 | | -0.648250 | | 2 2 | 2 1 | 83 | | 0.203447 | | 3 3 | 1 1 | 97 | | 0.648250 | | 3 3 | 2 1 | 98 | | -0.203447 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.072663 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.072663 | | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.063031 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | -0.050636 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.063031 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.050636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.193750 Printed all double excitations greater than 0.049606 -------------------------- 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= 0.477652 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4109566359 11.1826989119 2 0.4446925769 12.1007005658 3 0.4716390555 12.8339515476 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.697718977839614 @@ 1 2 -112.663983036778347 @@ 1 3 -112.637036558197352 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9227 % Double Excitation Contribution (+/-): 0.4394 % / 0.6379 % ||T1||/||T2|| : 9.5825 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 | | 0.647952 | | 2 2 | 2 1 | 83 | | -0.227283 | | 3 3 | 1 1 | 97 | | 0.647952 | | 3 3 | 2 1 | 98 | | -0.227283 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | 0.040655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.198920 Printed all double excitations greater than 0.020759 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7480 % Double Excitation Contribution (+/-): 0.1862 % / 1.0658 % ||T1||/||T2|| : 8.8810 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 | | -0.656417 | | 2 2 | 2 1 | 83 | | 0.218249 | | 3 3 | 1 1 | 97 | | 0.656417 | | 3 3 | 2 1 | 98 | | -0.218249 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.052561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.198744 Printed all double excitations greater than 0.022379 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3013 % Double Excitation Contribution (+/-): 0.3009 % / 1.3977 % ||T1||/||T2|| : 7.6072 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 | | 0.952160 | | 1 1 | 2 3 | 56 | | 0.221121 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.033694 | | 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | -0.028695 | | 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | -0.034568 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | 0.040478 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | -0.034568 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | 0.040478 | | 1 2 2 1 | 1 1 1 3 | 46 31 | (-) 7282 | 0.028542 | | 1 3 3 1 | 1 1 1 3 | 52 31 | (-) 10654 | 0.028542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.198294 Printed all double excitations greater than 0.026067 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= 0.471639 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.410952 11.182564 2 0.444689 12.100616 3 0.471650 12.834260 Converged root to diff. -0.000011 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.637025232575766 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9227 % Double Excitation Contribution (+/-): 0.4394 % / 0.6379 % ||T1||/||T2|| : 9.5825 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 | | 0.647953 | | 2 2 | 2 1 | 83 | | -0.227283 | | 3 3 | 1 1 | 97 | | 0.647953 | | 3 3 | 2 1 | 98 | | -0.227283 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | 0.040655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.198920 Printed all double excitations greater than 0.020759 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7480 % Double Excitation Contribution (+/-): 0.1862 % / 1.0658 % ||T1||/||T2|| : 8.8810 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 | | -0.656417 | | 2 2 | 2 1 | 83 | | 0.218249 | | 3 3 | 1 1 | 97 | | 0.656417 | | 3 3 | 2 1 | 98 | | -0.218249 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.052561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.198744 Printed all double excitations greater than 0.022379 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3013 % Double Excitation Contribution (+/-): 0.3009 % / 1.3978 % ||T1||/||T2|| : 7.6072 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 | | 0.952160 | | 1 1 | 2 3 | 56 | | 0.221122 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.033694 | | 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | -0.028695 | | 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | -0.034568 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | 0.040478 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | -0.034568 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | 0.040478 | | 1 2 2 1 | 1 1 1 3 | 46 31 | (-) 7282 | 0.028542 | | 1 3 3 1 | 1 1 1 3 | 52 31 | (-) 10654 | 0.028542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.198294 Printed all double excitations greater than 0.026067 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= 0.444689 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.410968 11.183007 2 0.444718 12.101394 Converged root to diff. -0.000029 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.663957565522622 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9245 % Double Excitation Contribution (+/-): 0.4384 % / 0.6371 % ||T1||/||T2|| : 9.5906 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 | | 0.647958 | | 2 2 | 2 1 | 83 | | -0.227298 | | 3 3 | 1 1 | 97 | | 0.647958 | | 3 3 | 2 1 | 98 | | -0.227298 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | 0.040582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.198922 Printed all double excitations greater than 0.020741 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7502 % Double Excitation Contribution (+/-): 0.1859 % / 1.0639 % ||T1||/||T2|| : 8.8891 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 | | -0.656430 | | 2 2 | 2 1 | 83 | | 0.218247 | | 3 3 | 1 1 | 97 | | 0.656430 | | 3 3 | 2 1 | 98 | | -0.218247 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.052469 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.198746 Printed all double excitations greater than 0.022359 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.410968 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.410982 11.183397 Converged root to diff. -0.000014 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.697693315674996 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1834 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9268 % Double Excitation Contribution (+/-): 0.4369 % / 0.6363 % ||T1||/||T2|| : 9.6010 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 | | 0.647961 | | 2 2 | 2 1 | 83 | | -0.227323 | | 3 3 | 1 1 | 97 | | 0.647961 | | 3 3 | 2 1 | 98 | | -0.227323 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | 0.040472 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.198924 Printed all double excitations greater than 0.020719 ******************************************************************************* -------------------------- 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= 0.610397 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3630923607 9.8802457294 2 0.5624621763 15.3053743839 3 0.6055844209 16.4787903499 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.745583253043719 @@ 2 2 -112.546213437355931 @@ 2 3 -112.503091192750119 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3778 % Double Excitation Contribution : 6.6222 % ||T1||/||T2|| : 3.7551 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 | | 0.926585 | | 2 1 | 2 3 | 32 | | -0.195268 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.054761 | | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.061388 | | 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.066574 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.106750 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | -0.063745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.193264 Printed all double excitations greater than 0.051467 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.7107 % Double Excitation Contribution : 12.2893 % ||T1||/||T2|| : 2.6715 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 | | -0.858921 | | 2 1 | 2 2 | 17 | | 0.235764 | | 2 1 | 2 3 | 32 | | 0.197227 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.130753 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.098628 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.146059 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | -0.080800 | | 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | -0.072094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9445 Printed all single excitations greater than 0.187308 Printed all double excitations greater than 0.070112 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6701 % Double Excitation Contribution : 6.3299 % ||T1||/||T2|| : 3.8468 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 | | 0.222412 | | 2 1 | 2 3 | 32 | | 0.919747 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.050666 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.134197 | | 2 1 1 1 | 14 19 1 2 | 14 46 | 3524 | 0.056401 | | 2 1 1 1 | 13 19 2 2 | 28 46 | 3538 | -0.054736 | | 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | 0.057492 | | 1 1 2 1 | 23 18 1 2 | 68 45 | 3500 | -0.059704 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.193567 Printed all double excitations greater than 0.050319 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= 0.605584 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.363106 9.880619 2 0.562474 15.305687 3 0.605597 16.479123 Converged root to diff. -0.000012 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.503078970783022 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3779 % Double Excitation Contribution : 6.6221 % ||T1||/||T2|| : 3.7551 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 | | 0.926579 | | 2 1 | 2 3 | 32 | | -0.195279 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.054758 | | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.061387 | | 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.066574 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.106749 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | -0.063745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.193264 Printed all double excitations greater than 0.051467 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.7168 % Double Excitation Contribution : 12.2832 % ||T1||/||T2|| : 2.6723 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 | | -0.858954 | | 2 1 | 2 2 | 17 | | 0.235775 | | 2 1 | 2 3 | 32 | | 0.197196 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.130695 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.098578 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.146034 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | -0.080783 | | 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | -0.072088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9445 Printed all single excitations greater than 0.187315 Printed all double excitations greater than 0.070095 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6703 % Double Excitation Contribution : 6.3297 % ||T1||/||T2|| : 3.8469 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 | | 0.222379 | | 2 1 | 2 3 | 32 | | 0.919757 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.050669 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.134199 | | 2 1 1 1 | 14 19 1 2 | 14 46 | 3524 | 0.056401 | | 2 1 1 1 | 13 19 2 2 | 28 46 | 3538 | -0.054736 | | 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | 0.057494 | | 1 1 2 1 | 23 18 1 2 | 68 45 | 3500 | -0.059704 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.193567 Printed all double excitations greater than 0.050318 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= 0.562474 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.363240 9.884255 2 0.562557 15.307965 Converged root to diff. -0.000084 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.546118246378484 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3959 % Double Excitation Contribution : 6.6041 % ||T1||/||T2|| : 3.7606 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 | | 0.926623 | | 2 1 | 2 3 | 32 | | -0.195347 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.054653 | | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.061209 | | 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.066520 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.106561 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | -0.063628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.193283 Printed all double excitations greater than 0.051397 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.7931 % Double Excitation Contribution : 12.2069 % ||T1||/||T2|| : 2.6818 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 | | -0.859364 | | 2 1 | 2 2 | 17 | | 0.235763 | | 2 1 | 2 3 | 32 | | 0.196993 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.130075 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.098005 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.145526 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | -0.080443 | | 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | -0.071846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9446 Printed all single excitations greater than 0.187396 Printed all double excitations greater than 0.069877 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.363240 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.363803 9.899594 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.363803 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.363802 9.899558 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 -112.744873540728705 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4698 % Double Excitation Contribution : 6.5302 % ||T1||/||T2|| : 3.7833 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 | | 0.926787 | | 2 1 | 2 3 | 32 | | -0.195803 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.054186 | | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.060557 | | 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.066325 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.105779 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | -0.063176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.193360 Printed all double excitations greater than 0.051108 ******************************************************************************* -------------------------- 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= 0.584345 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2746936518 7.4747945003 2 0.5170360848 14.0692675548 3 0.5795681823 15.7708524842 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.833981961852061 @@ 2 2 -112.591639528862700 @@ 2 3 -112.529107431401769 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9165 % Double Excitation Contribution (+/-): 0.1741 % / 0.9094 % ||T1||/||T2|| : 9.5548 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 | | 0.933621 | | 2 1 | 2 3 | 32 | | -0.315141 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.024868 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.024378 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | 0.036368 | | 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | -0.022029 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | 0.025872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.198914 Printed all double excitations greater than 0.020818 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5353 % Double Excitation Contribution (+/-): 0.5001 % / 1.9645 % ||T1||/||T2|| : 6.2907 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 | | -0.922321 | | 2 1 | 2 2 | 17 | | 0.306846 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.045899 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | -0.038925 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.056288 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | 0.034298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.197520 Printed all double excitations greater than 0.031399 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3030 % Double Excitation Contribution (+/-): 0.2473 % / 1.4497 % ||T1||/||T2|| : 7.6109 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 | | 0.306739 | | 2 1 | 2 3 | 32 | | 0.926534 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | -0.056814 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | -0.031474 | | 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.034967 | | 1 1 2 1 | 23 18 1 2 | 68 45 | (-) 3500 | 0.026511 | | 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | -0.028372 | | 2 1 3 3 | 10 5 1 1 | 43 56 | (-) 11341 | 0.029436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.198296 Printed all double excitations greater than 0.026054 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= 0.579568 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274704 7.475063 2 0.517040 14.069367 3 0.579575 15.771048 Converged root to diff. -0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.529100245013566 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9165 % Double Excitation Contribution (+/-): 0.1741 % / 0.9094 % ||T1||/||T2|| : 9.5548 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 | | 0.933619 | | 2 1 | 2 3 | 32 | | -0.315147 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.024868 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.024378 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | 0.036368 | | 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | -0.022028 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | 0.025871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.198914 Printed all double excitations greater than 0.020818 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5367 % Double Excitation Contribution (+/-): 0.4998 % / 1.9634 % ||T1||/||T2|| : 6.2926 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 | | -0.922328 | | 2 1 | 2 2 | 17 | | 0.306855 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.045880 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | -0.038907 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.056264 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | 0.034286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.197521 Printed all double excitations greater than 0.031390 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3030 % Double Excitation Contribution (+/-): 0.2473 % / 1.4497 % ||T1||/||T2|| : 7.6109 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 | | 0.306740 | | 2 1 | 2 3 | 32 | | 0.926534 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | -0.056814 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | -0.031474 | | 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.034967 | | 1 1 2 1 | 23 18 1 2 | 68 45 | (-) 3500 | 0.026511 | | 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | -0.028371 | | 2 1 3 3 | 10 5 1 1 | 43 56 | (-) 11341 | 0.029436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.198296 Printed all double excitations greater than 0.026054 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= 0.517040 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274879 7.479840 2 0.517057 14.069849 Converged root to diff. -0.000018 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.591618148192765 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9201 % Double Excitation Contribution (+/-): 0.1737 % / 0.9063 % ||T1||/||T2|| : 9.5707 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 | | 0.933604 | | 2 1 | 2 3 | 32 | | -0.315230 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.024789 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.024337 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | 0.036268 | | 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | -0.021964 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | 0.025797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.198917 Printed all double excitations greater than 0.020784 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5591 % Double Excitation Contribution (+/-): 0.4948 % / 1.9461 % ||T1||/||T2|| : 6.3221 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 | | -0.922454 | | 2 1 | 2 2 | 17 | | 0.306869 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.045550 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | -0.038561 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.055852 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | 0.034046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.197544 Printed all double excitations greater than 0.031247 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.274879 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275480 7.496200 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.275480 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275479 7.496174 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 -112.833196294220429 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9320 % Double Excitation Contribution (+/-): 0.1721 % / 0.8958 % ||T1||/||T2|| : 9.6248 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 | | 0.933518 | | 2 1 | 2 3 | 32 | | -0.315605 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.024548 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.024211 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | 0.035943 | | 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | -0.021752 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | 0.025496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.198929 Printed all double excitations greater than 0.020668 ******************************************************************************* -------------------------- 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= 0.610397 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3630923607 9.8802457294 2 0.5624621763 15.3053743839 3 0.6055844209 16.4787903499 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.745583253043705 @@ 3 2 -112.546213437355931 @@ 3 3 -112.503091192750134 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3778 % Double Excitation Contribution : 6.6222 % ||T1||/||T2|| : 3.7551 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 | | 0.926585 | | 3 1 | 2 3 | 32 | | -0.195268 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.061388 | | 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.066574 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.054761 | | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | -0.063745 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.106750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.193264 Printed all double excitations greater than 0.051467 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.7107 % Double Excitation Contribution : 12.2893 % ||T1||/||T2|| : 2.6715 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 | | -0.858921 | | 3 1 | 2 2 | 17 | | 0.235764 | | 3 1 | 2 3 | 32 | | 0.197227 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.098628 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.130753 | | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | -0.080800 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.146059 | | 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | -0.072094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9445 Printed all single excitations greater than 0.187308 Printed all double excitations greater than 0.070112 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6701 % Double Excitation Contribution : 6.3299 % ||T1||/||T2|| : 3.8468 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 | | 0.222412 | | 3 1 | 2 3 | 32 | | 0.919747 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.050666 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.134197 | | 3 1 1 1 | 13 19 1 2 | 13 46 | 3523 | -0.054736 | | 3 1 1 1 | 14 19 2 2 | 29 46 | 3539 | 0.056401 | | 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | 0.057492 | | 1 1 3 1 | 17 18 1 2 | 68 45 | 3500 | -0.059704 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.193567 Printed all double excitations greater than 0.050319 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= 0.605584 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.363106 9.880619 2 0.562474 15.305687 3 0.605597 16.479123 Converged root to diff. -0.000012 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.503078970783022 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3779 % Double Excitation Contribution : 6.6221 % ||T1||/||T2|| : 3.7551 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 | | 0.926579 | | 3 1 | 2 3 | 32 | | -0.195279 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.061387 | | 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.066574 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.054758 | | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | -0.063745 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.106749 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.193264 Printed all double excitations greater than 0.051467 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.7168 % Double Excitation Contribution : 12.2832 % ||T1||/||T2|| : 2.6723 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 | | -0.858954 | | 3 1 | 2 2 | 17 | | 0.235775 | | 3 1 | 2 3 | 32 | | 0.197196 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.098578 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.130695 | | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | -0.080783 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.146034 | | 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | -0.072088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9445 Printed all single excitations greater than 0.187315 Printed all double excitations greater than 0.070095 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6703 % Double Excitation Contribution : 6.3297 % ||T1||/||T2|| : 3.8469 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 | | 0.222379 | | 3 1 | 2 3 | 32 | | 0.919757 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.050669 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.134199 | | 3 1 1 1 | 13 19 1 2 | 13 46 | 3523 | -0.054736 | | 3 1 1 1 | 14 19 2 2 | 29 46 | 3539 | 0.056401 | | 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | 0.057494 | | 1 1 3 1 | 17 18 1 2 | 68 45 | 3500 | -0.059704 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.193567 Printed all double excitations greater than 0.050318 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= 0.562474 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.363240 9.884255 2 0.562557 15.307965 Converged root to diff. -0.000084 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.546118246378484 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3959 % Double Excitation Contribution : 6.6041 % ||T1||/||T2|| : 3.7606 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 | | 0.926623 | | 3 1 | 2 3 | 32 | | -0.195347 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.061209 | | 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.066520 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.054653 | | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | -0.063628 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.106561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.193283 Printed all double excitations greater than 0.051397 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.7931 % Double Excitation Contribution : 12.2069 % ||T1||/||T2|| : 2.6818 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 | | -0.859364 | | 3 1 | 2 2 | 17 | | 0.235763 | | 3 1 | 2 3 | 32 | | 0.196993 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.098005 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.130075 | | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | -0.080443 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.145526 | | 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | -0.071846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9446 Printed all single excitations greater than 0.187396 Printed all double excitations greater than 0.069877 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.363240 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.363803 9.899594 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.363803 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.363802 9.899558 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 -112.744873540728690 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4698 % Double Excitation Contribution : 6.5302 % ||T1||/||T2|| : 3.7833 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 | | 0.926787 | | 3 1 | 2 3 | 32 | | -0.195803 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.060557 | | 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.066325 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.054186 | | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | -0.063176 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.105779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.193360 Printed all double excitations greater than 0.051108 ******************************************************************************* -------------------------- 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= 0.584345 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2746936518 7.4747945003 2 0.5170360848 14.0692675548 3 0.5795681823 15.7708524842 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.833981961852061 @@ 3 2 -112.591639528862700 @@ 3 3 -112.529107431401769 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9165 % Double Excitation Contribution (+/-): 0.1741 % / 0.9094 % ||T1||/||T2|| : 9.5548 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 | | 0.933621 | | 3 1 | 2 3 | 32 | | -0.315141 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.024868 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.024378 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | 0.036368 | | 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | -0.022029 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | 0.025872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.198914 Printed all double excitations greater than 0.020818 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5353 % Double Excitation Contribution (+/-): 0.5001 % / 1.9645 % ||T1||/||T2|| : 6.2907 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 | | -0.922321 | | 3 1 | 2 2 | 17 | | 0.306846 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.056288 | | 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.045899 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | 0.034298 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | 0.038925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.197520 Printed all double excitations greater than 0.031399 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3030 % Double Excitation Contribution (+/-): 0.2473 % / 1.4497 % ||T1||/||T2|| : 7.6109 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 | | 0.306739 | | 3 1 | 2 3 | 32 | | 0.926534 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | -0.028372 | | 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | -0.056814 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | -0.031474 | | 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.034967 | | 1 1 3 1 | 17 18 1 2 | 68 45 | (-) 3500 | 0.026511 | | 3 2 2 1 | 7 2 1 3 | 25 32 | (-) 10171 | 0.029436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.198296 Printed all double excitations greater than 0.026054 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= 0.579568 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274704 7.475063 2 0.517040 14.069367 3 0.579575 15.771048 Converged root to diff. -0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.529100245013581 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9165 % Double Excitation Contribution (+/-): 0.1741 % / 0.9094 % ||T1||/||T2|| : 9.5548 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 | | 0.933619 | | 3 1 | 2 3 | 32 | | -0.315147 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.024868 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.024378 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | 0.036368 | | 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | -0.022028 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | 0.025871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.198914 Printed all double excitations greater than 0.020818 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5367 % Double Excitation Contribution (+/-): 0.4998 % / 1.9634 % ||T1||/||T2|| : 6.2926 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 | | -0.922328 | | 3 1 | 2 2 | 17 | | 0.306855 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.056264 | | 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.045880 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | 0.034286 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | 0.038907 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.197521 Printed all double excitations greater than 0.031390 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3030 % Double Excitation Contribution (+/-): 0.2473 % / 1.4497 % ||T1||/||T2|| : 7.6109 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 | | 0.306740 | | 3 1 | 2 3 | 32 | | 0.926534 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | -0.028371 | | 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | -0.056814 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | -0.031474 | | 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.034967 | | 1 1 3 1 | 17 18 1 2 | 68 45 | (-) 3500 | 0.026511 | | 3 2 2 1 | 7 2 1 3 | 25 32 | (-) 10171 | 0.029436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.198296 Printed all double excitations greater than 0.026054 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= 0.517040 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274879 7.479840 2 0.517057 14.069849 Converged root to diff. -0.000018 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.591618148192765 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9201 % Double Excitation Contribution (+/-): 0.1737 % / 0.9063 % ||T1||/||T2|| : 9.5707 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 | | 0.933604 | | 3 1 | 2 3 | 32 | | -0.315230 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.024789 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.024337 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | 0.036268 | | 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | -0.021964 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | 0.025797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.198917 Printed all double excitations greater than 0.020784 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5591 % Double Excitation Contribution (+/-): 0.4948 % / 1.9461 % ||T1||/||T2|| : 6.3221 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 | | -0.922454 | | 3 1 | 2 2 | 17 | | 0.306869 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.055852 | | 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.045550 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | 0.034046 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | 0.038561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.197544 Printed all double excitations greater than 0.031247 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.274879 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275480 7.496200 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.275480 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275479 7.496174 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 -112.833196294220429 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9320 % Double Excitation Contribution (+/-): 0.1721 % / 0.8958 % ||T1||/||T2|| : 9.6248 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 | | 0.933518 | | 3 1 | 2 3 | 32 | | -0.315605 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.024548 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.024211 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | 0.035943 | | 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | -0.021752 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | 0.025496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.198929 Printed all double excitations greater than 0.020668 ******************************************************************************* -------------------------- 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= 0.763623 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4724841747 12.8569484121 2 0.4765566085 12.9677649728 3 0.7385081795 20.0958298143 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.636191438948686 @@ 4 2 -112.632119005154749 @@ 4 3 -112.370167434205300 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8237 % Double Excitation Contribution : 5.1763 % ||T1||/||T2|| : 4.2801 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 | | -0.648989 | | 2 3 | 2 1 | 35 | | 0.208152 | | 3 2 | 1 1 | 19 | | 0.648989 | | 3 2 | 2 1 | 20 | | -0.208152 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.064338 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.064338 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.064338 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.064338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.194755 Printed all double excitations greater than 0.045503 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7520 % Double Excitation Contribution : 8.2480 % ||T1||/||T2|| : 3.3353 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 | | 0.640994 | | 2 3 | 2 1 | 35 | | -0.200959 | | 3 2 | 1 1 | 19 | | 0.640994 | | 3 2 | 2 1 | 20 | | -0.200959 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.128356 | | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.078270 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.067635 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.078270 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.067635 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.191575 Printed all double excitations greater than 0.057439 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.6916 % Double Excitation Contribution : 93.3084 % ||T1||/||T2|| : 0.2678 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 | | 0.092088 | | 3 2 | 1 1 | 19 | | 0.092088 | | 4 1 | 1 3 | 13 | | -0.214591 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 31 16 | 1201 | 0.254406 | | 3 2 1 1 | 1 1 2 3 | 16 31 | 2356 | 0.254406 | | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.762692 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.267921 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.267921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.051736 Printed all double excitations greater than 0.193193 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= 0.738508 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.472521 12.857947 2 0.476618 12.969447 3 0.739235 20.115615 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= 0.739235 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.472520 12.857922 2 0.476617 12.969406 3 0.739214 20.115041 Converged root to diff. 0.000021 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.369461424755400 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8579 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8340 % Double Excitation Contribution : 5.1660 % ||T1||/||T2|| : 4.2846 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 | | -0.649029 | | 2 3 | 2 1 | 35 | | 0.208158 | | 3 2 | 1 1 | 19 | | 0.649029 | | 3 2 | 2 1 | 20 | | -0.208158 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.064222 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.064222 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.064222 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.064222 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.194766 Printed all double excitations greater than 0.045458 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7727 % Double Excitation Contribution : 8.2273 % ||T1||/||T2|| : 3.3399 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 | | 0.641066 | | 2 3 | 2 1 | 35 | | -0.200998 | | 3 2 | 1 1 | 19 | | 0.641066 | | 3 2 | 2 1 | 20 | | -0.200998 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.128012 | | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.078157 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.067557 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.078157 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.067557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.191596 Printed all double excitations greater than 0.057366 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.1150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.7347 % Double Excitation Contribution : 93.2653 % ||T1||/||T2|| : 0.2687 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 | | 0.092190 | | 3 2 | 1 1 | 19 | | 0.092190 | | 4 1 | 1 3 | 13 | | -0.215456 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 31 16 | 1201 | 0.254104 | | 3 2 1 1 | 1 1 2 3 | 16 31 | 2356 | 0.254104 | | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.762377 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.268247 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.268247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.051903 Printed all double excitations greater than 0.193148 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= 0.476617 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.472890 12.867981 2 0.477205 12.985401 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= 0.477205 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.472889 12.867963 2 0.477204 12.985372 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 -112.631471958280926 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9313 % Double Excitation Contribution : 5.0687 % ||T1||/||T2|| : 4.3277 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 | | -0.649357 | | 2 3 | 2 1 | 35 | | 0.208367 | | 3 2 | 1 1 | 19 | | 0.649357 | | 3 2 | 2 1 | 20 | | -0.208367 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.063143 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.063143 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.063143 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.063143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.194865 Printed all double excitations greater than 0.045028 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9854 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9720 % Double Excitation Contribution : 8.0280 % ||T1||/||T2|| : 3.3847 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 | | 0.641735 | | 2 3 | 2 1 | 35 | | -0.201413 | | 3 2 | 1 1 | 19 | | 0.641735 | | 3 2 | 2 1 | 20 | | -0.201413 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.124725 | | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.077099 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.066768 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.077099 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.066768 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.191804 Printed all double excitations greater than 0.056667 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.472889 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.472894 12.868095 Converged root to diff. -0.000005 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.635781825024978 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9313 % Double Excitation Contribution : 5.0687 % ||T1||/||T2|| : 4.3277 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 | | -0.649357 | | 2 3 | 2 1 | 35 | | 0.208367 | | 3 2 | 1 1 | 19 | | 0.649357 | | 3 2 | 2 1 | 20 | | -0.208367 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.063143 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.063143 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.063143 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.063143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.194865 Printed all double excitations greater than 0.045028 ******************************************************************************* -------------------------- 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= 0.757154 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4444795142 12.0949028353 2 0.4647239683 12.6457824518 3 0.7054060816 19.1950759092 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.664196099458863 @@ 4 2 -112.643951645439657 @@ 4 3 -112.403269532141650 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7233 % Double Excitation Contribution (+/-): 0.1885 % / 1.0883 % ||T1||/||T2|| : 8.7934 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 | | 0.656379 | | 2 3 | 2 1 | 35 | | -0.217997 | | 3 2 | 1 1 | 19 | | 0.656379 | | 3 2 | 2 1 | 20 | | -0.217997 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.030728 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.022917 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.030728 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | -0.022917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.198719 Printed all double excitations greater than 0.022599 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7194 % Double Excitation Contribution (+/-): 0.2205 % / 2.0601 % ||T1||/||T2|| : 6.5459 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 | | 0.658974 | | 2 3 | 2 1 | 35 | | -0.209666 | | 3 2 | 1 1 | 19 | | -0.658974 | | 3 2 | 2 1 | 20 | | 0.209666 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.068090 | | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.038307 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.038307 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.197706 Printed all double excitations greater than 0.030203 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.1951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.5123 % Double Excitation Contribution (+/-): 7.4030 % / 87.0847 % ||T1||/||T2|| : 0.2415 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 | | 0.150045 | | 2 3 | 2 1 | 35 | | -0.063396 | | 3 2 | 1 1 | 19 | | -0.150045 | | 3 2 | 2 1 | 20 | | 0.063396 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 31 16 | (-) 1201 | 0.281386 | | 3 2 1 1 | 1 1 2 3 | 16 31 | (+) 2356 | -0.221868 | | 3 2 1 1 | 1 1 2 3 | 16 31 | (-) 2356 | 0.281385 | | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.697641 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.255754 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.255754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9371 Printed all single excitations greater than 0.046956 Printed all double excitations greater than 0.194410 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= 0.705406 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.444518 12.095942 2 0.464848 12.649145 3 0.706995 19.238308 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= 0.706995 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.444519 12.095971 2 0.464847 12.649132 3 0.706947 19.237005 Converged root to diff. 0.000048 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.401728656513896 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7282 % Double Excitation Contribution (+/-): 0.1880 % / 1.0838 % ||T1||/||T2|| : 8.8108 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 | | 0.656392 | | 2 3 | 2 1 | 35 | | -0.218034 | | 3 2 | 1 1 | 19 | | 0.656392 | | 3 2 | 2 1 | 20 | | -0.218034 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.030611 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.022810 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.030611 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | -0.022810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.198724 Printed all double excitations greater than 0.022555 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7327 % Double Excitation Contribution (+/-): 0.2198 % / 2.0475 % ||T1||/||T2|| : 6.5655 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 | | 0.659017 | | 2 3 | 2 1 | 35 | | -0.209708 | | 3 2 | 1 1 | 19 | | -0.659017 | | 3 2 | 2 1 | 20 | | 0.209708 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.067687 | | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.038179 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.038179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.197720 Printed all double excitations greater than 0.030115 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.4277 % Double Excitation Contribution (+/-): 7.3912 % / 87.1811 % ||T1||/||T2|| : 0.2396 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 | | 0.148939 | | 2 3 | 2 1 | 35 | | -0.062714 | | 3 2 | 1 1 | 19 | | -0.148939 | | 3 2 | 2 1 | 20 | | 0.062714 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 31 16 | (-) 1201 | 0.281114 | | 3 2 1 1 | 1 1 2 3 | 16 31 | (+) 2356 | -0.221655 | | 3 2 1 1 | 1 1 2 3 | 16 31 | (-) 2356 | 0.281113 | | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.697927 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.256475 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.256475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9371 Printed all single excitations greater than 0.046595 Printed all double excitations greater than 0.194497 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= 0.464847 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.444701 12.100933 2 0.465376 12.663521 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= 0.465376 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.444701 12.100941 2 0.465376 12.663522 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 -112.643299737614655 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.1009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7491 % Double Excitation Contribution (+/-): 0.1861 % / 1.0648 % ||T1||/||T2|| : 8.8850 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 | | 0.656434 | | 2 3 | 2 1 | 35 | | -0.218215 | | 3 2 | 1 1 | 19 | | 0.656434 | | 3 2 | 2 1 | 20 | | -0.218215 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.030118 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.022386 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.030118 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | -0.022386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.198745 Printed all double excitations greater than 0.022369 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6635 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7892 % Double Excitation Contribution (+/-): 0.2170 % / 1.9938 % ||T1||/||T2|| : 6.6508 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 | | 0.659167 | | 2 3 | 2 1 | 35 | | -0.209993 | | 3 2 | 1 1 | 19 | | -0.659167 | | 3 2 | 2 1 | 20 | | 0.209993 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.065915 | | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.037629 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.037629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.197777 Printed all double excitations greater than 0.029737 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.444701 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.444718 12.101388 Converged root to diff. -0.000016 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.663957790475536 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.1014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7504 % Double Excitation Contribution (+/-): 0.1859 % / 1.0636 % ||T1||/||T2|| : 8.8898 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 | | 0.656439 | | 2 3 | 2 1 | 35 | | -0.218221 | | 3 2 | 1 1 | 19 | | 0.656439 | | 3 2 | 2 1 | 20 | | -0.218221 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.030091 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.022362 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.030091 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | -0.022362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.198747 Printed all double excitations greater than 0.022357 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -112.7489862426 Total MP2 energy: -113.0868469234 Total CC2 energy: -113.0913422269 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4931338 | 13.41885 | 108230.358 | 97.14 | | ^1A1 | 2 | 0.5076560 | 13.81402 | 111417.605 | 96.16 | | ^1A1 | 3 | 0.5782776 | 15.73573 | 126917.253 | 97.12 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4192329 | 11.40791 | 92010.987 | 99.25 | | ^3A1 | 2 | 0.4526104 | 12.31616 | 99336.497 | 99.16 | | ^3A1 | 3 | 0.4781561 | 13.01129 | 104943.129 | 99.01 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3701661 | 10.07273 | 81242.073 | 96.48 | | ^1B1 | 2 | 0.5680008 | 15.45609 | 124661.758 | 94.17 | | ^1B1 | 3 | 0.6124250 | 16.66493 | 134411.741 | 96.87 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2780886 | 7.56718 | 61033.398 | 99.38 | | ^3B1 | 2 | 0.5166985 | 14.06008 | 113402.212 | 98.38 | | ^3B1 | 3 | 0.5877594 | 15.99375 | 128998.271 | 99.17 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3701661 | 10.07273 | 81242.073 | 96.48 | | ^1B2 | 2 | 0.5680008 | 15.45609 | 124661.758 | 94.17 | | ^1B2 | 3 | 0.6124250 | 16.66493 | 134411.741 | 96.87 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2780886 | 7.56718 | 61033.398 | 99.38 | | ^3B2 | 2 | 0.5166985 | 14.06008 | 113402.212 | 98.38 | | ^3B2 | 3 | 0.5877594 | 15.99375 | 128998.271 | 99.17 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4820050 | 13.11602 | 105787.877 | 96.96 | | ^1A2 | 2 | 0.4931340 | 13.41886 | 108230.399 | 96.44 | | ^1A2 | 3 | 0.7713688 | 20.99001 | 169295.889 | 95.37 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4526100 | 12.31615 | 99336.422 | 99.16 | | ^3A2 | 2 | 0.4810966 | 13.09130 | 105588.488 | 98.95 | | ^3A2 | 3 | 0.7648569 | 20.81282 | 167866.691 | 98.61 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.5982084279 2 ^1A1 -112.5836862590 3 ^1A1 -112.5130646689 1 ^3A1 -112.6721093210 2 ^3A1 -112.6387318416 3 ^3A1 -112.6131861428 1 ^1B1 -112.7211761028 2 ^1B1 -112.5233414608 3 ^1B1 -112.4789172662 1 ^3B1 -112.8132536036 2 ^3B1 -112.5746437279 3 ^3B1 -112.5035828516 1 ^1B2 -112.7211761028 2 ^1B2 -112.5233414608 3 ^1B2 -112.4789172662 1 ^3B2 -112.8132536036 2 ^3B2 -112.5746437279 3 ^3B2 -112.5035828516 1 ^1A2 -112.6093371908 2 ^1A2 -112.5982082377 3 ^1A2 -112.3199733910 1 ^3A2 -112.6387321812 2 ^3A2 -112.6102456730 3 ^3A2 -112.3264852963 Total SCF energy: -112.7489862426 Total RSTAR energy: -113.0913422269 Total CCSD energy: -113.0941201052 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4791475 | 13.03827 | 105160.729 | 94.94 | | ^1A1 | 2 | 0.5060503 | 13.77033 | 111065.206 | 94.21 | | ^1A1 | 3 | 0.5734676 | 15.60485 | 125861.591 | 94.88 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4091513 | 11.13357 | 89798.333 | 99.10 | | ^3A1 | 2 | 0.4440184 | 12.08236 | 97450.774 | 98.96 | | ^3A1 | 3 | 0.4776522 | 12.99758 | 104832.534 | 98.61 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3669364 | 9.98485 | 80533.241 | 94.63 | | ^1B1 | 2 | 0.5676629 | 15.44689 | 124587.614 | 91.72 | | ^1B1 | 3 | 0.6103971 | 16.60975 | 133966.668 | 95.03 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2772077 | 7.54320 | 60840.050 | 99.11 | | ^3B1 | 2 | 0.5181931 | 14.10075 | 113730.238 | 98.30 | | ^3B1 | 3 | 0.5843448 | 15.90083 | 128248.857 | 98.64 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3669364 | 9.98485 | 80533.241 | 94.63 | | ^1B2 | 2 | 0.5676629 | 15.44689 | 124587.614 | 91.72 | | ^1B2 | 3 | 0.6103971 | 16.60975 | 133966.668 | 95.03 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2772077 | 7.54320 | 60840.050 | 99.11 | | ^3B2 | 2 | 0.5181931 | 14.10075 | 113730.238 | 98.30 | | ^3B2 | 3 | 0.5843448 | 15.90083 | 128248.857 | 98.64 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4739237 | 12.89612 | 104014.221 | 95.80 | | ^1A2 | 2 | 0.4791471 | 13.03825 | 105160.622 | 93.51 | | ^1A2 | 3 | 0.7636230 | 20.77924 | 167595.881 | 93.17 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4440191 | 12.08237 | 97450.932 | 98.96 | | ^3A2 | 2 | 0.4673324 | 12.71676 | 102567.610 | 98.26 | | ^3A2 | 3 | 0.7571543 | 20.60322 | 166176.153 | 98.04 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.6149725655 2 ^1A1 -112.5880697877 3 ^1A1 -112.5206524959 1 ^3A1 -112.6849687893 2 ^3A1 -112.6501017057 3 ^3A1 -112.6164679312 1 ^1B1 -112.7271836583 2 ^1B1 -112.5264571602 3 ^1B1 -112.4837230481 1 ^3B1 -112.8169124400 2 ^3B1 -112.5759270095 3 ^3B1 -112.5097753093 1 ^1B2 -112.7271836583 2 ^1B2 -112.5264571602 3 ^1B2 -112.4837230481 1 ^3B2 -112.8169124400 2 ^3B2 -112.5759270095 3 ^3B2 -112.5097753093 1 ^1A2 -112.6201964394 2 ^1A2 -112.6149730501 3 ^1A2 -112.3304970767 1 ^3A2 -112.6501009829 2 ^3A2 -112.6267876858 3 ^3A2 -112.3369658338 Total SCF energy: -112.7489862426 Total RSTAR energy: -113.0941201052 Total CC3 energy: -113.1086756137 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4772028 | 12.98535 | 104733.904 | 93.85 | | ^1A1 | 2 | 0.4999905 | 13.60543 | 109735.239 | 92.88 | | ^1A1 | 3 | 0.5687530 | 15.47656 | 124826.853 | 93.71 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4109823 | 11.18340 | 90200.188 | 98.93 | | ^3A1 | 2 | 0.4447180 | 12.10139 | 97604.329 | 98.75 | | ^3A1 | 3 | 0.4716504 | 12.83426 | 103515.293 | 98.30 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3638021 | 9.89956 | 79845.325 | 93.47 | | ^1B1 | 2 | 0.5625574 | 15.30796 | 123467.070 | 87.79 | | ^1B1 | 3 | 0.6055966 | 16.47912 | 132913.099 | 93.67 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2754793 | 7.49617 | 60460.722 | 98.93 | | ^3B1 | 2 | 0.5170575 | 14.06985 | 113480.996 | 97.56 | | ^3B1 | 3 | 0.5795754 | 15.77105 | 127202.089 | 98.30 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3638021 | 9.89956 | 79845.325 | 93.47 | | ^1B2 | 2 | 0.5625574 | 15.30796 | 123467.070 | 87.79 | | ^1B2 | 3 | 0.6055966 | 16.47912 | 132913.099 | 93.67 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2754793 | 7.49617 | 60460.722 | 98.93 | | ^3B2 | 2 | 0.5170575 | 14.06985 | 113480.996 | 97.56 | | ^3B2 | 3 | 0.5795754 | 15.77105 | 127202.089 | 98.30 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4728938 | 12.86809 | 103788.189 | 94.93 | | ^1A2 | 2 | 0.4772037 | 12.98537 | 104734.095 | 91.97 | | ^1A2 | 3 | 0.7392142 | 20.11504 | 162238.760 | 6.73 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4447178 | 12.10139 | 97604.279 | 98.75 | | ^3A2 | 2 | 0.4653759 | 12.66352 | 102138.198 | 97.79 | | ^3A2 | 3 | 0.7069470 | 19.23701 | 155156.921 | 5.43 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.6314728295 2 ^1A1 -112.6086850734 3 ^1A1 -112.5399226187 1 ^3A1 -112.6976933157 2 ^3A1 -112.6639575655 3 ^3A1 -112.6370252326 1 ^1B1 -112.7448735407 2 ^1B1 -112.5461182464 3 ^1B1 -112.5030789708 1 ^3B1 -112.8331962942 2 ^3B1 -112.5916181482 3 ^3B1 -112.5291002450 1 ^1B2 -112.7448735407 2 ^1B2 -112.5461182464 3 ^1B2 -112.5030789708 1 ^3B2 -112.8331962942 2 ^3B2 -112.5916181482 3 ^3B2 -112.5291002450 1 ^1A2 -112.6357818250 2 ^1A2 -112.6314719583 3 ^1A2 -112.3694614248 1 ^3A2 -112.6639577905 2 ^3A2 -112.6432997376 3 ^3A2 -112.4017286565 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 10797.114 1128.556 Date and time (Linux) : Wed Oct 9 15:31:42 2019 Host name : nazare077.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 2 hours 59 minutes 58 seconds Total wall time used in DALTON: 18 minutes 49 seconds Date and time (Linux) : Wed Oct 9 15:31:42 2019 Host name : nazare077.cluster