************************************************************************ *************** 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) : Thu Jan 16 10:01:21 2020 Host name : nazare094.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/HCl/TZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=1.0 Atoms=1 H 0.0000000 0.0000000000 0.000 Charge=17.0 Atoms=1 Cl 0.00000000 0.0000000000 3.100 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 1.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 1 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" Atomic type no. 2 -------------------- Nuclear charge: 17.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 17 : "/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 ---------------------------- 17 : 0.00000000 0.00000000 0.08684119 Isotope 1 1 : 0.00000000 0.00000000 -3.01315881 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 --------------- H 1.007825 Cl 34.968853 Total mass: 35.976678 amu Natural abundance: 75.759 % 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 ---------------------------------------------------------------------- H 1 1.0000 17 15 [5s2p1d|3s2p1d] Cl 1 17.0000 64 39 [15s9p2d1f|5s4p2d1f] ---------------------------------------------------------------------- total: 2 18.0000 81 54 ---------------------------------------------------------------------- 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 H : 1 x 0.0000000000 2 y 0.0000000000 3 z -3.0131588108 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0868411892 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 H z 3 2 Cl z 6 Symmetry B1 ( 2) 3 H x 1 4 Cl x 4 Symmetry B2 ( 3) 5 H y 2 6 Cl y 5 Interatomic separations (in Angstrom): -------------------------------------- H Cl ------ ------ H : 0.000000 Cl : 1.640449 0.000000 Max interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: Cl H 1.640449 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 2.636156 0.000000 1.000000 0.000000 IC 2.636156 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 191710.58 MHz ( 6.394777 cm-1) @ Nuclear repulsion energy : 5.483870967742 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 26 12 12 4 Symmetry A1 ( 1) 1 H s 1 2 H s 2 3 H s 3 4 H pz 6 5 H pz 9 6 H dxx 10 7 H dyy 13 8 H dzz 15 9 Cl s 16 10 Cl s 17 11 Cl s 18 12 Cl s 19 13 Cl s 20 14 Cl pz 23 15 Cl pz 26 16 Cl pz 29 17 Cl pz 32 18 Cl dxx 33 19 Cl dyy 36 20 Cl dzz 38 21 Cl dxx 39 22 Cl dyy 42 23 Cl dzz 44 24 Cl fxxz 47 25 Cl fyyz 52 26 Cl fzzz 54 Symmetry B1 ( 2) 27 H px 4 28 H px 7 29 H dxz 12 30 Cl px 21 31 Cl px 24 32 Cl px 27 33 Cl px 30 34 Cl dxz 35 35 Cl dxz 41 36 Cl fxxx 45 37 Cl fxyy 48 38 Cl fxzz 50 Symmetry B2 ( 3) 39 H py 5 40 H py 8 41 H dyz 14 42 Cl py 22 43 Cl py 25 44 Cl py 28 45 Cl py 31 46 Cl dyz 37 47 Cl dyz 43 48 Cl fxxy 46 49 Cl fyyy 51 50 Cl fyzz 53 Symmetry A2 ( 4) 51 H dxy 11 52 Cl dxy 34 53 Cl dxy 40 54 Cl fxyz 49 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 -1.53685859 -3.90630466 -13.03002979 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 254777 ( 23.1% ) HERMIT - Megabytes written: 2.920 Time used in TWOINT is 0.25 seconds Total CPU time used in HERMIT: 0.29 seconds Total wall time used in HERMIT: 0.11 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: 9 3 3 1 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 -104.884266 -10.684178 -8.072377 -2.420398 -0.672304 -0.320061 -0.222224 -0.179212 -0.021129 Huckel EWMO eigenvalues for symmetry : 2 -8.072200 -0.506400 -0.055556 Huckel EWMO eigenvalues for symmetry : 3 -8.072200 -0.506400 -0.055556 Huckel EWMO eigenvalues for symmetry : 4 -0.055556 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Thu Jan 16 10:01:21 2020 Host name : nazare094.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 18 @ 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 54 | 26 12 12 4 @ Number of basis functions 54 | 26 12 12 4 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 5 2 2 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 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 ) @ 1 -459.991842454 1.21D+00 -4.60D+02 5 2 2 0 Virial theorem: -V/T = 2.004041 @ MULPOP H 0.09; Cl -0.09; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -460.052287880 2.44D-01 -6.04D-02 5 2 2 0 Virial theorem: -V/T = 1.999966 @ MULPOP H 0.17; Cl -0.17; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -460.056409351 7.02D-02 -4.12D-03 5 2 2 0 Virial theorem: -V/T = 2.001099 @ MULPOP H 0.17; Cl -0.17; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -460.056889541 1.87D-02 -4.80D-04 5 2 2 0 Virial theorem: -V/T = 2.000763 @ MULPOP H 0.20; Cl -0.20; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -460.056961939 5.00D-03 -7.24D-05 5 2 2 0 Virial theorem: -V/T = 2.000793 @ MULPOP H 0.21; Cl -0.21; ----------------------------------------------------------------------------- @ 6 -460.056967239 1.36D-03 -5.30D-06 5 2 2 0 Virial theorem: -V/T = 2.000797 @ MULPOP H 0.21; Cl -0.21; ----------------------------------------------------------------------------- @ 7 -460.056967500 1.50D-04 -2.61D-07 5 2 2 0 Virial theorem: -V/T = 2.000800 @ MULPOP H 0.21; Cl -0.21; ----------------------------------------------------------------------------- @ 8 -460.056967504 3.39D-05 -3.69D-09 5 2 2 0 Virial theorem: -V/T = 2.000800 @ MULPOP H 0.21; Cl -0.21; ----------------------------------------------------------------------------- @ 9 -460.056967504 4.61D-06 -1.63D-10 5 2 2 0 Virial theorem: -V/T = 2.000800 @ MULPOP H 0.21; Cl -0.21; ----------------------------------------------------------------------------- @ 10 -460.056967504 7.19D-07 -2.16D-12 5 2 2 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -460.056967503852 7.19D-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 : 18 Orbital occupations : 5 2 2 0 Sym Hartree-Fock orbital energies 1 A1 -104.86169212 -10.57981521 -8.04633796 -1.07069403 -0.54857205 0.04009788 0.30746985 0.37035431 0.49789055 0.66565076 0.78888449 1.32046692 1.46458382 1.77925483 1.92506724 2.23380512 2.23941528 2.38260032 2.83627707 3.41727899 4.10619540 4.36112614 4.68886652 4.86085630 5.62162073 2 B1 -8.04464187 -0.46778321 0.43497355 0.56988470 0.95136663 1.73388928 2.25215376 2.39859650 2.41521830 3.74384694 3.97641127 4.35962148 3 B2 -8.04464187 -0.46778321 0.43497355 0.56988470 0.95136663 1.73388928 2.25215376 2.39859650 2.41521830 3.74384694 3.97641127 4.35962148 4 A2 0.66565076 2.23941528 2.38260032 3.41727899 E(LUMO) : 0.04009788 au (symmetry 1) - E(HOMO) : -0.46778321 au (symmetry 3) ------------------------------------------ gap : 0.50788109 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.112 0.028 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -460.056967503852 @ Nuclear repulsion: 5.483870967742 @ Electronic energy: -465.540838471594 @ Final gradient norm: 0.000000719278 Date and time (Linux) : Thu Jan 16 10:01:21 2020 Host name : nazare094.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 16Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :s 0.0000 -0.0001 -0.0005 0.1735 0.5608 0.6320 0.0697 2 H :s -0.0000 -0.0003 0.0004 -0.0269 -0.0031 -0.1974 -1.7530 3 H :s -0.0000 -0.0004 0.0000 -0.0502 -0.0774 0.9140 1.5329 4 H :pz -0.0000 -0.0001 -0.0001 0.0050 0.0060 -0.0123 -0.0062 5 H :pz -0.0000 -0.0003 0.0001 0.0139 0.0345 -0.0105 0.0268 6 H :dxx 0.0000 0.0000 -0.0000 0.0000 -0.0016 0.0101 0.0723 7 H :dyy 0.0000 0.0000 -0.0000 0.0000 -0.0016 0.0101 0.0723 8 H :dzz -0.0000 -0.0001 -0.0000 0.0021 0.0014 0.0096 0.0747 9 Cl :s 1.0000 0.0006 0.0002 -0.0014 0.0014 0.0088 0.0044 10 Cl :s -0.0001 -0.9947 0.0043 -0.0130 0.0039 0.0508 0.0464 11 Cl :s -0.0004 0.0118 -0.0018 0.9386 -0.1813 -0.1249 0.0824 12 Cl :s 0.0000 -0.0046 -0.0011 0.0045 0.0018 0.0654 -0.2113 13 Cl :s 0.0002 0.0023 0.0007 0.0047 -0.1063 -0.7908 0.4228 14 Cl :pz -0.0000 0.0042 1.0063 -0.0004 0.0061 -0.1232 0.0632 15 Cl :pz 0.0001 0.0017 0.0243 -0.0291 -0.7259 0.1328 0.0318 16 Cl :pz 0.0000 0.0000 -0.0084 0.0054 0.0039 0.1790 -0.0939 17 Cl :pz -0.0000 -0.0011 -0.0111 0.0074 0.0376 0.6567 -0.1261 18 Cl :dxx 0.0001 -0.0012 0.0004 0.0012 -0.0070 -0.0011 -0.0188 19 Cl :dyy 0.0001 -0.0012 0.0004 0.0012 -0.0070 -0.0011 -0.0188 20 Cl :dzz 0.0001 -0.0017 0.0001 0.0050 0.0156 0.0244 -0.0692 21 Cl :dxx 0.0000 -0.0022 0.0000 0.0017 -0.0021 0.0548 -0.0936 22 Cl :dyy 0.0000 -0.0022 0.0000 0.0017 -0.0021 0.0548 -0.0936 23 Cl :dzz 0.0000 -0.0016 0.0001 0.0057 0.0310 0.0839 -0.2422 24 Cl :fxxz -0.0000 -0.0002 -0.0020 0.0013 0.0029 0.0207 -0.0116 25 Cl :fyyz -0.0000 -0.0002 -0.0020 0.0013 0.0029 0.0207 -0.0116 26 Cl :fzzz -0.0000 -0.0002 -0.0019 -0.0008 -0.0037 0.0195 -0.0101 Orbital 8 9 10 11 12 13 14 1 H :s 0.0847 0.2542 -0.0000 -0.2432 1.4219 0.6829 -4.7987 2 H :s -0.3615 0.1080 0.0000 1.1109 -0.6216 -0.3488 5.1984 3 H :s 0.6351 -1.6727 0.0000 -0.2625 0.7901 -0.3784 1.3952 4 H :pz -0.0021 0.0313 0.0000 0.0221 -0.1179 -0.0239 -0.0543 5 H :pz -0.0791 -0.1800 0.0000 -0.5175 1.6405 0.3491 0.2347 6 H :dxx 0.0143 -0.0082 -0.0047 -0.0460 0.0723 0.0314 -0.3007 7 H :dyy 0.0143 -0.0082 0.0047 -0.0460 0.0723 0.0314 -0.3007 8 H :dzz 0.0131 0.0013 -0.0000 -0.0418 0.0762 0.0567 -0.3912 9 Cl :s 0.0198 -0.0452 0.0000 0.0035 0.0090 0.2219 -0.0059 10 Cl :s 0.0466 -0.2642 0.0000 0.0072 -0.0255 1.8574 -0.0511 11 Cl :s 0.3614 -0.6691 0.0000 0.0491 -0.3706 4.9965 -0.1708 12 Cl :s 1.3436 -0.8594 -0.0000 0.2975 0.8214 -2.5012 0.2276 13 Cl :s -5.8757 4.9191 -0.0000 -1.1305 -4.0919 4.1451 -0.8574 14 Cl :pz 0.4705 1.1868 0.0000 -0.6687 0.0586 -0.4250 -2.6021 15 Cl :pz 1.9020 4.6582 -0.0000 -2.4454 0.5466 -1.2098 -8.2067 16 Cl :pz -0.6585 -1.6544 -0.0000 0.9500 -0.0416 0.6789 4.0434 17 Cl :pz -1.1759 -3.7812 0.0000 1.5359 0.9339 0.5371 3.9854 18 Cl :dxx 0.2159 -0.1058 -0.0821 0.1003 0.1607 -0.4729 0.0565 19 Cl :dyy 0.2159 -0.1058 0.0821 0.1003 0.1607 -0.4729 0.0565 20 Cl :dzz 0.2119 -0.1510 -0.0000 -0.0691 0.0863 -0.4455 -0.0456 21 Cl :dxx 0.9858 -0.6664 -0.4463 0.4232 0.8875 -1.7343 0.1812 22 Cl :dyy 0.9858 -0.6664 0.4463 0.4232 0.8875 -1.7343 0.1812 23 Cl :dzz 1.0102 -0.7046 0.0000 -0.1552 0.0188 -1.9165 0.0783 24 Cl :fxxz -0.0725 -0.1739 0.0025 0.1145 0.0143 0.0988 0.4275 25 Cl :fyyz -0.0725 -0.1739 -0.0025 0.1145 0.0143 0.0988 0.4275 26 Cl :fzzz -0.0763 -0.1798 -0.0000 0.0918 0.0045 0.0844 0.5376 Orbital 15 1 H :s -4.7450 2 H :s 6.0851 3 H :s 0.9527 4 H :pz -0.0487 5 H :pz 1.2532 6 H :dxx -0.3182 7 H :dyy -0.3182 8 H :dzz -0.3084 9 Cl :s 0.0396 10 Cl :s 0.3290 11 Cl :s 0.8710 12 Cl :s -0.5547 13 Cl :s 0.8954 14 Cl :pz 3.6996 15 Cl :pz 12.0472 16 Cl :pz -5.6164 17 Cl :pz -4.8086 18 Cl :dxx -0.0457 19 Cl :dyy -0.0457 20 Cl :dzz -0.1541 21 Cl :dxx -0.3210 22 Cl :dyy -0.3210 23 Cl :dzz -0.9463 24 Cl :fxxz -0.5989 25 Cl :fyyz -0.5989 26 Cl :fzzz -0.6408 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :px 0.0000 -0.0020 0.0040 0.0427 -0.0838 0.0197 0.0137 2 H :px 0.0000 -0.0185 -0.0695 -0.5190 1.0257 -0.0436 0.1110 3 H :dxz 0.0000 -0.0028 0.0003 -0.0024 -0.0162 0.0115 0.0759 4 Cl :px 1.0057 0.0100 1.2804 -0.1793 0.1518 3.8584 -0.0206 5 Cl :px 0.0171 -0.9414 5.0390 -0.6372 0.5097 12.1800 -0.0790 6 Cl :px -0.0084 -0.0152 -1.7939 0.2518 -0.2112 -5.9586 0.0313 7 Cl :px -0.0082 -0.0437 -3.3564 0.5516 -0.5705 -5.3750 -0.0003 8 Cl :dxz -0.0005 0.0021 0.0061 0.1342 0.1372 0.0078 -1.1264 9 Cl :dxz 0.0002 0.0083 0.0420 0.6453 0.6664 -0.0122 0.8533 10 Cl :fxxx -0.0013 -0.0007 -0.2009 0.0275 -0.0254 -0.7082 -0.0590 11 Cl :fxyy -0.0013 -0.0007 -0.2009 0.0275 -0.0254 -0.7082 -0.0590 12 Cl :fxzz -0.0012 -0.0053 -0.1990 0.0216 -0.0001 -0.7076 0.2611 Orbital 8 9 10 11 12 1 H :px -0.0439 0.0000 0.8142 -0.9969 0.1054 2 H :px 0.3067 -0.0000 -0.3168 0.8053 -0.0534 3 H :dxz -0.2588 -0.0000 0.7524 0.7059 -0.0019 4 Cl :px 0.1791 0.0000 -0.3324 -0.3837 -2.9885 5 Cl :px 0.6265 0.0000 -1.0298 -1.4400 -12.3637 6 Cl :px -0.2617 -0.0000 0.5347 0.5448 3.7724 7 Cl :px -0.3610 -0.0000 0.4824 0.4349 5.0058 8 Cl :dxz -0.5248 -0.0000 -0.1059 -0.1522 -0.0013 9 Cl :dxz 0.4212 0.0000 0.2086 0.3919 -0.0048 10 Cl :fxxx 0.0969 -0.2041 0.1001 0.1575 1.0667 11 Cl :fxyy 0.0969 0.6124 0.1001 0.1575 1.0667 12 Cl :fxzz -0.5640 -0.0000 -0.1731 -0.1151 1.0639 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :py 0.0000 -0.0020 0.0040 0.0427 -0.0838 0.0197 0.0137 2 H :py 0.0000 -0.0185 -0.0695 -0.5190 1.0257 -0.0436 0.1110 3 H :dyz 0.0000 -0.0028 0.0003 -0.0024 -0.0162 0.0115 0.0759 4 Cl :py 1.0057 0.0100 1.2804 -0.1793 0.1518 3.8584 -0.0206 5 Cl :py 0.0171 -0.9414 5.0390 -0.6372 0.5097 12.1800 -0.0790 6 Cl :py -0.0084 -0.0152 -1.7939 0.2518 -0.2112 -5.9586 0.0313 7 Cl :py -0.0082 -0.0437 -3.3564 0.5516 -0.5705 -5.3750 -0.0003 8 Cl :dyz -0.0005 0.0021 0.0061 0.1342 0.1372 0.0078 -1.1264 9 Cl :dyz 0.0002 0.0083 0.0420 0.6453 0.6664 -0.0122 0.8533 10 Cl :fxxy -0.0013 -0.0007 -0.2009 0.0275 -0.0254 -0.7082 -0.0590 11 Cl :fyyy -0.0013 -0.0007 -0.2009 0.0275 -0.0254 -0.7082 -0.0590 12 Cl :fyzz -0.0012 -0.0053 -0.1990 0.0216 -0.0001 -0.7076 0.2611 Orbital 8 9 10 11 12 1 H :py -0.0439 0.0000 0.8142 -0.9969 0.1054 2 H :py 0.3067 -0.0000 -0.3168 0.8053 -0.0534 3 H :dyz -0.2588 -0.0000 0.7524 0.7059 -0.0019 4 Cl :py 0.1791 0.0000 -0.3324 -0.3837 -2.9885 5 Cl :py 0.6265 0.0000 -1.0298 -1.4400 -12.3637 6 Cl :py -0.2617 -0.0000 0.5347 0.5448 3.7724 7 Cl :py -0.3610 -0.0000 0.4824 0.4349 5.0058 8 Cl :dyz -0.5248 0.0000 -0.1059 -0.1522 -0.0013 9 Cl :dyz 0.4212 -0.0000 0.2086 0.3919 -0.0048 10 Cl :fxxy 0.0969 0.6124 0.1001 0.1575 1.0667 11 Cl :fyyy 0.0969 -0.2041 0.1001 0.1575 1.0667 12 Cl :fyzz -0.5640 0.0000 -0.1731 -0.1151 1.0639 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 1 H :dxy 0.0094 0.0444 -0.1169 0.9950 2 Cl :dxy 0.1643 -1.2330 -0.0374 0.0849 3 Cl :dxy 0.8927 0.8652 0.0382 -0.1133 4 Cl :fxyz -0.0050 -0.0205 0.9869 0.1673 Total CPU time used in SIRIUS : 0.15 seconds Total wall time used in SIRIUS : 0.04 seconds Date and time (Linux) : Thu Jan 16 10:01:21 2020 Host name : nazare094.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 145 Number of t2 amplitudes : 22515 Total number of amplitudes in ccsd : 22660 Iter. 1: Coupled cluster MP2 energy : -460.3072300135859223 Iter. 1: Coupled cluster CC2 energy : -460.3072065879097750 Iter. 2: Coupled cluster CC2 energy : -460.3084495381627335 Iter. 3: Coupled cluster CC2 energy : -460.3085855604398944 Iter. 4: Coupled cluster CC2 energy : -460.3085643666628926 Iter. 5: Coupled cluster CC2 energy : -460.3085625883639409 Iter. 6: Coupled cluster CC2 energy : -460.3085644517184392 Iter. 7: Coupled cluster CC2 energy : -460.3085643992449150 Iter. 8: Coupled cluster CC2 energy : -460.3085643417903157 Iter. 9: Coupled cluster CC2 energy : -460.3085643549812289 Iter. 10: Coupled cluster CC2 energy : -460.3085643552668103 CC2 energy converged to within 0.10D-07 is -460.308564355267 Final 2-norm of the CC vector function: 1.79069370D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0569675039 Total MP2 energy: -460.3072300136 Total CC2 energy: -460.3085643553 +--------------------------------------------+ ! 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: 22660 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 85 Start vector guessed from diagonal ... selected element no. 86 Start vector guessed from diagonal ... selected element no.116 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3671106109 9.9895878819 2 0.5978308757 16.2678056505 3 0.5978366571 16.2679629724 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.941453744325486 @@ 1 2 -459.710733479594410 @@ 1 3 -459.710727698119001 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0563 % Double Excitation Contribution : 2.9437 % ||T1||/||T2|| : 5.7420 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.960216 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.061622 | | 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.037169 | | 1 1 1 1 | 6 1 5 5 | 90 85 | 4090 | -0.044800 | | 2 1 2 1 | 2 1 2 4 | 117 64 | 6850 | 0.036257 | | 3 1 3 1 | 2 1 2 4 | 137 64 | 9380 | 0.036256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.197034 Printed all double excitations greater than 0.034315 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6274 % Double Excitation Contribution : 3.3726 % ||T1||/||T2|| : 5.3526 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 86 | | 0.875826 | | 1 1 | 3 5 | 87 | | -0.261963 | | 3 3 | 2 2 | 137 | | 0.205794 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 4 | 86 65 | 3720 | -0.038844 | | 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | -0.071382 | | 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.038494 | | 1 1 1 1 | 6 1 5 5 | 90 85 | 4090 | 0.040746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9422 Printed all single excitations greater than 0.196598 Printed all double excitations greater than 0.036729 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4313 % Double Excitation Contribution : 2.5687 % ||T1||/||T2|| : 6.1588 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | 0.686645 | | 3 3 | 1 2 | 136 | | -0.689285 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | -0.038309 | | 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | 0.038834 | | 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | -0.041143 | | 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | 0.041289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.197415 Printed all double excitations greater than 0.032054 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 45175 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 85 Start vector guessed from diagonal ... selected element no. 86 Start vector guessed from diagonal ... selected element no.116 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2085997561 5.6762881087 2 0.5472685293 14.8919342175 3 0.5489366554 14.9373262378 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.099964599191708 @@ 1 2 -459.761295825940806 @@ 1 3 -459.759627699837552 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5172 % Double Excitation Contribution (+/-): 0.1283 % / 0.3545 % ||T1||/||T2|| : 14.3573 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.953388 | | 1 1 | 2 5 | 86 | | -0.234964 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.015711 | | 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | -0.015990 | | 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.015415 | | 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.015415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.199517 Printed all double excitations greater than 0.013897 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2859 % Double Excitation Contribution (+/-): 0.1923 % / 0.5219 % ||T1||/||T2|| : 11.7910 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.207907 | | 1 1 | 2 5 | 86 | | 0.803094 | | 2 2 | 1 2 | 116 | | -0.322935 | | 3 3 | 1 2 | 136 | | -0.322923 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 5 4 | 85 65 | (-) 3635 | 0.018191 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.019004 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.019000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9475 Printed all single excitations greater than 0.199285 Printed all double excitations greater than 0.016901 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3856 % Double Excitation Contribution (+/-): 0.2274 % / 0.3870 % ||T1||/||T2|| : 12.7187 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 86 | | 0.524954 | | 2 2 | 1 2 | 116 | | 0.574345 | | 3 3 | 1 2 | 136 | | 0.574332 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 116 85 | (+) 6755 | -0.016316 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (+) 9265 | -0.016310 | | 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.020730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.199385 Printed all double excitations greater than 0.015676 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 72 Start vector guessed from diagonal ... selected element no. 73 Start vector guessed from diagonal ... selected element no. 74 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1908241731 5.1925898921 2 0.4800101066 13.0617394347 3 0.5462828747 14.8651131904 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.117740182117302 @@ 2 2 -459.828554248689954 @@ 2 3 -459.762281480579986 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1926 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5077 % Double Excitation Contribution : 4.4923 % ||T1||/||T2|| : 4.6109 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.958845 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | -0.045020 | | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.123481 | | 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | 0.047921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.195456 Printed all double excitations greater than 0.042390 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3249 % Double Excitation Contribution : 4.6751 % ||T1||/||T2|| : 4.5155 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.941107 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | -0.118648 | | 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.074042 | | 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | -0.054582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9530 Printed all single excitations greater than 0.195269 Printed all double excitations greater than 0.043244 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6428 % Double Excitation Contribution : 3.3572 % ||T1||/||T2|| : 5.3653 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 2 | 74 | | 0.964037 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.038634 | | 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | -0.040541 | | 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | -0.068116 | | 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | -0.048735 | | 2 2 1 2 | 1 5 5 1 | 41 110 | 10941 | -0.037198 | | 1 3 2 3 | 15 5 2 2 | 86 140 | 13986 | 0.037198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.196614 Printed all double excitations greater than 0.036645 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 72 Start vector guessed from diagonal ... selected element no. 73 Start vector guessed from diagonal ... selected element no. 74 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1706753241 4.6443118195 2 0.4638442516 12.6218441426 3 0.5293071639 14.4031806006 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.137889031157613 @@ 2 2 -459.844720103712405 @@ 2 3 -459.779257191415581 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8912 % Double Excitation Contribution (+/-): 0.2109 % / 0.8978 % ||T1||/||T2|| : 9.4440 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.969379 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.025558 | | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.051321 | | 1 1 2 1 | 10 20 2 5 | 81 104 | (-) 10381 | -0.022520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.198888 Printed all double excitations greater than 0.021060 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6081 % Double Excitation Contribution (+/-): 0.4290 % / 0.9628 % ||T1||/||T2|| : 8.4170 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.920108 | | 1 2 | 3 2 | 74 | | -0.292098 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 5 1 3 1 | 25 106 | (+) 10525 | -0.045783 | | 2 2 1 2 | 5 1 3 1 | 25 106 | (-) 10525 | 0.054129 | | 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.026992 | | 1 2 2 2 | 5 1 2 1 | 76 106 | (-) 10576 | 0.025847 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.198603 Printed all double excitations greater than 0.023596 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4032 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8917 % Double Excitation Contribution (+/-): 0.3279 % / 0.7804 % ||T1||/||T2|| : 9.4461 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.264152 | | 1 2 | 3 2 | 74 | | 0.947178 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.023020 | | 2 2 1 2 | 5 1 3 1 | 25 106 | (+) 10525 | -0.027800 | | 2 2 1 2 | 5 1 3 1 | 25 106 | (-) 10525 | 0.025500 | | 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | 0.025913 | | 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | 0.023679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.198889 Printed all double excitations greater than 0.021055 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 80 Start vector guessed from diagonal ... selected element no. 81 Start vector guessed from diagonal ... selected element no. 82 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1908241731 5.1925898921 2 0.4800101066 13.0617394347 3 0.5462828747 14.8651131904 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.117740182117302 @@ 3 2 -459.828554248689954 @@ 3 3 -459.762281480579986 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1926 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5077 % Double Excitation Contribution : 4.4923 % ||T1||/||T2|| : 4.6109 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.958845 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.123481 | | 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | 0.047921 | | 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | -0.045020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.195456 Printed all double excitations greater than 0.042390 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3249 % Double Excitation Contribution : 4.6751 % ||T1||/||T2|| : 4.5155 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.941107 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | -0.054582 | | 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.074042 | | 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | -0.118648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9530 Printed all single excitations greater than 0.195269 Printed all double excitations greater than 0.043244 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6428 % Double Excitation Contribution : 3.3572 % ||T1||/||T2|| : 5.3653 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 2 | 82 | | 0.964037 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 17 16 2 4 | 96 79 | 7896 | 0.037198 | | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.038634 | | 3 2 1 2 | 1 7 1 2 | 1 122 | 12101 | 0.037198 | | 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | -0.040541 | | 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | -0.048735 | | 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | -0.068116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.196614 Printed all double excitations greater than 0.036645 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 80 Start vector guessed from diagonal ... selected element no. 81 Start vector guessed from diagonal ... selected element no. 82 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1706753241 4.6443118195 2 0.4638442516 12.6218441426 3 0.5293071639 14.4031806006 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.137889031157613 @@ 3 2 -459.844720103712405 @@ 3 3 -459.779257191415581 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8912 % Double Excitation Contribution (+/-): 0.2109 % / 0.8978 % ||T1||/||T2|| : 9.4440 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.969379 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.051321 | | 3 2 1 2 | 1 1 5 2 | 41 116 | (-) 11541 | -0.022520 | | 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.025558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.198888 Printed all double excitations greater than 0.021060 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6081 % Double Excitation Contribution (+/-): 0.4290 % / 0.9628 % ||T1||/||T2|| : 8.4170 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.920108 | | 1 3 | 3 2 | 82 | | -0.292098 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | (-) 11716 | 0.025847 | | 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.026992 | | 1 2 3 2 | 6 2 2 2 | 85 117 | (+) 11685 | -0.045783 | | 1 2 3 2 | 6 2 2 2 | 85 117 | (-) 11685 | 0.054129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.198603 Printed all double excitations greater than 0.023596 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4032 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8917 % Double Excitation Contribution (+/-): 0.3279 % / 0.7804 % ||T1||/||T2|| : 9.4461 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.264152 | | 1 3 | 3 2 | 82 | | 0.947178 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.023020 | | 1 2 3 2 | 6 2 2 2 | 85 117 | (+) 11685 | -0.027800 | | 1 2 3 2 | 6 2 2 2 | 85 117 | (-) 11685 | 0.025500 | | 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | 0.023679 | | 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | 0.025913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.198889 Printed all double excitations greater than 0.021055 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18760 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 51 Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5978360195 16.2679456221 2 0.5995002964 16.3132328988 3 0.6526933597 17.7606897809 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.710728335732654 @@ 4 2 -459.709064058886554 @@ 4 3 -459.655870995609803 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0249 % Double Excitation Contribution : 2.9751 % ||T1||/||T2|| : 5.7107 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.686561 | | 3 2 | 1 2 | 31 | | 0.686561 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.044441 | | 2 1 3 1 | 5 11 2 4 | 55 74 | 14435 | -0.038506 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.037819 | | 4 2 1 2 | 3 8 4 2 | 15 123 | 17335 | -0.038506 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.044441 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.037819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.197002 Printed all double excitations greater than 0.034497 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1390 % Double Excitation Contribution : 2.8610 % ||T1||/||T2|| : 5.8270 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.681139 | | 3 2 | 1 2 | 31 | | 0.681139 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.035640 | | 2 1 3 1 | 5 11 2 4 | 55 74 | 14435 | -0.038559 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.035640 | | 4 2 1 2 | 3 8 4 2 | 15 123 | 17335 | 0.038559 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.035640 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.035640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.197118 Printed all double excitations greater than 0.033829 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2094 % Double Excitation Contribution : 2.7906 % ||T1||/||T2|| : 5.9020 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | 0.677824 | | 3 2 | 2 2 | 32 | | -0.677824 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 32 31 | 3032 | -0.009895 | | 3 2 1 1 | 2 1 5 4 | 42 31 | 3042 | 0.007253 | | 3 2 1 1 | 1 2 4 4 | 31 32 | 3131 | 0.009895 | | 3 2 1 1 | 2 2 5 4 | 42 32 | 3142 | -0.010978 | | 3 2 1 1 | 1 2 4 5 | 31 42 | 4131 | -0.007253 | | 3 2 1 1 | 2 2 4 5 | 32 42 | 4132 | 0.010978 | | 1 2 3 1 | 14 2 1 4 | 72 32 | 3172 | 0.008412 | | 1 2 3 1 | 15 2 1 4 | 73 32 | 3173 | -0.010090 | | 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | 0.031468 | | 1 2 3 1 | 19 2 1 4 | 77 32 | 3177 | -0.014169 | | 1 2 3 1 | 4 2 2 4 | 83 32 | 3183 | -0.006719 | | 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | -0.031468 | | 1 2 3 1 | 19 2 2 4 | 98 32 | 3198 | 0.006719 | | 1 2 3 1 | 5 2 2 5 | 84 42 | 4184 | 0.013086 | | 1 2 3 1 | 20 2 2 5 | 99 42 | 4199 | 0.013086 | | 1 2 3 1 | 14 3 1 5 | 72 43 | 4272 | -0.011235 | | 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | 0.031468 | | 3 1 1 2 | 2 6 4 1 | 32 56 | 5532 | -0.006719 | | 3 1 1 2 | 2 7 5 1 | 42 57 | 5642 | -0.013086 | | 3 1 1 2 | 2 9 4 2 | 32 80 | 7932 | -0.008412 | | 3 1 1 2 | 3 9 5 2 | 43 80 | 7943 | 0.011235 | | 3 1 1 2 | 2 10 4 2 | 32 81 | 8032 | 0.010090 | | 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | 0.031468 | | 3 1 1 2 | 2 14 4 2 | 32 85 | 8432 | 0.014169 | | 3 1 1 2 | 2 20 4 2 | 32 91 | 9032 | -0.006719 | | 3 1 1 2 | 2 21 5 2 | 42 92 | 9142 | 0.013086 | | 1 1 3 2 | 14 5 1 1 | 72 55 | 5472 | -0.024086 | | 1 1 3 2 | 17 5 1 1 | 75 55 | 5475 | -0.008239 | | 1 1 3 2 | 3 5 2 1 | 82 55 | 5482 | 0.007298 | | 1 1 3 2 | 18 9 1 2 | 76 80 | 7976 | -0.024086 | | 1 1 3 2 | 19 9 1 2 | 77 80 | 7977 | 0.007313 | | 1 1 3 2 | 18 9 2 2 | 97 80 | 7997 | 0.024086 | | 1 1 3 2 | 18 12 1 2 | 76 83 | 8276 | -0.008239 | | 1 1 3 2 | 18 12 2 2 | 97 83 | 8297 | 0.008239 | | 1 1 3 2 | 14 13 1 2 | 72 84 | 8372 | -0.024086 | | 1 1 3 2 | 17 13 1 2 | 75 84 | 8375 | -0.008239 | | 1 1 3 2 | 3 13 2 2 | 82 84 | 8382 | 0.007298 | | 1 1 3 2 | 14 14 1 2 | 72 85 | 8472 | -0.007313 | | 1 1 3 2 | 18 19 1 2 | 76 90 | 8976 | 0.007298 | | 1 1 3 2 | 18 19 2 2 | 97 90 | 8997 | -0.007298 | | 4 1 1 1 | 1 11 5 2 | 17 32 | 11877 | -0.017384 | | 4 1 1 1 | 1 14 1 4 | 1 77 | 14561 | -0.009054 | | 4 1 1 1 | 3 14 1 4 | 3 77 | 14563 | 0.017384 | | 4 1 1 1 | 4 14 1 4 | 4 77 | 14564 | -0.009553 | | 4 1 1 1 | 4 14 5 4 | 20 77 | 14580 | 0.029683 | | 4 1 1 1 | 3 15 3 4 | 11 78 | 14631 | 0.015279 | | 4 1 1 1 | 4 15 3 4 | 12 78 | 14632 | 0.009322 | | 4 1 1 1 | 2 15 4 4 | 14 78 | 14634 | -0.007463 | | 4 1 1 1 | 1 15 5 4 | 17 78 | 14637 | 0.010859 | | 4 1 1 1 | 4 17 4 4 | 16 80 | 14756 | -0.009870 | | 4 1 1 1 | 2 21 4 4 | 14 84 | 14994 | 0.007419 | | 4 1 1 1 | 1 3 2 5 | 5 87 | 15165 | -0.008410 | | 4 1 1 1 | 1 6 5 5 | 17 90 | 15357 | 0.010859 | | 3 1 2 1 | 7 4 1 3 | 27 46 | 12727 | -0.007571 | | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.009665 | | 3 1 2 1 | 1 14 1 4 | 21 77 | 14581 | -0.016231 | | 3 1 2 1 | 3 14 1 4 | 23 77 | 14583 | 0.010889 | | 3 1 2 1 | 6 14 1 4 | 26 77 | 14586 | 0.007168 | | 3 1 2 1 | 2 14 2 4 | 32 77 | 14592 | 0.007571 | | 3 1 2 1 | 6 17 2 4 | 36 80 | 14776 | -0.011132 | | 3 1 2 1 | 7 17 2 4 | 37 80 | 14777 | -0.009772 | | 3 1 2 1 | 6 1 1 5 | 26 85 | 15066 | 0.007109 | | 3 1 2 1 | 7 1 1 5 | 27 85 | 15067 | -0.008013 | | 2 1 3 1 | 7 10 2 2 | 57 31 | 11857 | 0.017384 | | 2 1 3 1 | 7 4 1 3 | 47 46 | 12747 | 0.007571 | | 2 1 3 1 | 7 11 2 4 | 57 74 | 14437 | -0.007504 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.009665 | | 2 1 3 1 | 9 13 2 4 | 59 76 | 14559 | 0.007560 | | 2 1 3 1 | 1 14 2 4 | 51 77 | 14611 | 0.024379 | | 2 1 3 1 | 2 14 2 4 | 52 77 | 14612 | 0.009322 | | 2 1 3 1 | 4 14 2 4 | 54 77 | 14614 | -0.008360 | | 2 1 3 1 | 6 14 2 4 | 56 77 | 14616 | 0.007356 | | 2 1 3 1 | 7 14 2 4 | 57 77 | 14617 | -0.010859 | | 2 1 3 1 | 5 16 1 4 | 45 79 | 14725 | -0.032226 | | 2 1 3 1 | 6 16 1 4 | 46 79 | 14726 | 0.014617 | | 2 1 3 1 | 8 16 1 4 | 48 79 | 14728 | -0.009991 | | 2 1 3 1 | 2 3 2 5 | 52 87 | 15212 | 0.010077 | | 2 1 3 1 | 7 5 2 5 | 57 89 | 15337 | -0.010859 | | 4 2 1 2 | 1 8 5 2 | 17 123 | 17337 | 0.007504 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.009665 | | 4 2 1 2 | 3 10 5 2 | 19 125 | 17459 | -0.007560 | | 3 2 2 2 | 1 10 1 2 | 21 125 | 17461 | 0.009054 | | 3 2 2 2 | 3 10 1 2 | 23 125 | 17463 | 0.017384 | | 3 2 2 2 | 4 10 1 2 | 24 125 | 17464 | 0.009553 | | 3 2 2 2 | 10 10 2 2 | 40 125 | 17480 | -0.029683 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.009665 | | 2 2 3 2 | 1 10 1 2 | 41 125 | 17481 | 0.016231 | | 2 2 3 2 | 3 10 1 2 | 43 125 | 17483 | -0.010889 | | 2 2 3 2 | 6 10 1 2 | 46 125 | 17486 | -0.007168 | | 2 2 3 2 | 2 10 2 2 | 52 125 | 17492 | 0.007571 | | 4 3 1 3 | 3 1 3 1 | 11 126 | 17511 | -0.015279 | | 4 3 1 3 | 4 1 3 1 | 12 126 | 17512 | -0.009322 | | 4 3 1 3 | 2 1 4 1 | 14 126 | 17514 | 0.007463 | | 4 3 1 3 | 1 1 5 1 | 17 126 | 17517 | -0.010859 | | 4 3 1 3 | 1 3 2 1 | 5 128 | 17625 | 0.032226 | | 4 3 1 3 | 2 3 2 1 | 6 128 | 17626 | -0.014617 | | 4 3 1 3 | 4 3 2 1 | 8 128 | 17628 | 0.009991 | | 4 3 1 3 | 1 3 5 2 | 17 138 | 18237 | -0.010859 | | 3 3 2 3 | 1 1 2 1 | 31 126 | 17531 | -0.024379 | | 3 3 2 3 | 2 1 2 1 | 32 126 | 17532 | -0.009322 | | 3 3 2 3 | 4 1 2 1 | 34 126 | 17534 | 0.008360 | | 3 3 2 3 | 6 1 2 1 | 36 126 | 17536 | -0.007356 | | 3 3 2 3 | 7 1 2 1 | 37 126 | 17537 | 0.010859 | | 3 3 2 3 | 6 3 2 1 | 36 128 | 17656 | 0.011132 | | 3 3 2 3 | 7 3 2 1 | 37 128 | 17657 | 0.009772 | | 3 3 2 3 | 4 7 2 1 | 34 132 | 17894 | -0.007419 | | 3 3 2 3 | 6 8 1 1 | 26 133 | 17946 | -0.007109 | | 3 3 2 3 | 7 8 1 1 | 27 133 | 17947 | 0.008013 | | 3 3 2 3 | 5 10 1 1 | 25 135 | 18065 | 0.008410 | | 3 3 2 3 | 7 3 2 2 | 37 138 | 18257 | 0.010859 | | 2 3 3 3 | 6 3 2 1 | 56 128 | 17676 | 0.009870 | | 2 3 3 3 | 2 10 2 1 | 52 135 | 18092 | -0.010077 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.197190 Printed all double excitations greater than 0.006682 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37460 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 51 Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5773137041 15.7095050111 2 0.6015382562 16.3686886068 3 0.6256941202 17.0260031034 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.731250651198650 @@ 4 2 -459.707026099053621 @@ 4 3 -459.682870235040468 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1834 % Double Excitation Contribution (+/-): 0.2258 % / 0.5907 % ||T1||/||T2|| : 11.0211 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.685586 | | 3 2 | 1 2 | 31 | | 0.685586 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 5 11 2 4 | 55 74 | (-) 14435 | 0.018724 | | 4 2 1 2 | 3 8 4 2 | 15 123 | (-) 17335 | 0.018724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.199182 Printed all double excitations greater than 0.018073 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0563 % Double Excitation Contribution (+/-): 0.2360 % / 0.7078 % ||T1||/||T2|| : 10.2451 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.689735 | | 3 2 | 1 2 | 31 | | 0.689735 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.021447 | | 2 1 3 1 | 5 11 2 4 | 55 74 | (-) 14435 | 0.019531 | | 4 2 1 2 | 3 8 4 2 | 15 123 | (-) 17335 | -0.019531 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.021447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.199054 Printed all double excitations greater than 0.019429 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0260 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2414 % Double Excitation Contribution (+/-): 0.2081 % / 0.5505 % ||T1||/||T2|| : 11.4375 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | -0.677937 | | 3 2 | 2 2 | 32 | | -0.677937 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 32 31 | (-) 3032 | 0.004831 | | 3 2 1 1 | 2 1 5 4 | 42 31 | (-) 3042 | -0.003617 | | 3 2 1 1 | 1 2 4 4 | 31 32 | (-) 3131 | -0.004831 | | 3 2 1 1 | 2 2 5 4 | 42 32 | (-) 3142 | 0.005454 | | 3 2 1 1 | 1 2 4 5 | 31 42 | (-) 4131 | 0.003617 | | 3 2 1 1 | 2 2 4 5 | 32 42 | (-) 4132 | -0.005454 | | 1 2 3 1 | 14 1 1 4 | 72 31 | (-) 3072 | 0.004211 | | 1 2 3 1 | 14 2 1 4 | 72 32 | (-) 3172 | -0.003978 | | 1 2 3 1 | 18 2 1 4 | 76 32 | (-) 3176 | -0.008994 | | 1 2 3 1 | 19 2 1 4 | 77 32 | (-) 3177 | 0.003718 | | 1 2 3 1 | 18 2 2 4 | 97 32 | (+) 3197 | -0.006186 | | 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | 0.014721 | | 1 2 3 1 | 14 2 1 5 | 72 42 | (-) 4172 | -0.008831 | | 1 2 3 1 | 20 2 2 5 | 99 42 | (-) 4199 | -0.006004 | | 1 2 3 1 | 14 3 1 5 | 72 43 | (-) 4272 | -0.005716 | | 3 1 1 2 | 2 5 4 1 | 32 55 | (+) 5432 | -0.006186 | | 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | -0.014721 | | 3 1 1 2 | 2 7 5 1 | 42 57 | (-) 5642 | 0.006004 | | 3 1 1 2 | 1 9 4 2 | 31 80 | (-) 7931 | -0.004211 | | 3 1 1 2 | 2 9 4 2 | 32 80 | (-) 7932 | 0.003978 | | 3 1 1 2 | 2 9 5 2 | 42 80 | (-) 7942 | 0.008831 | | 3 1 1 2 | 3 9 5 2 | 43 80 | (-) 7943 | 0.005716 | | 3 1 1 2 | 2 13 4 2 | 32 84 | (-) 8332 | -0.008994 | | 3 1 1 2 | 2 14 4 2 | 32 85 | (-) 8432 | -0.003718 | | 1 1 3 2 | 14 5 1 1 | 72 55 | (-) 5472 | -0.005817 | | 1 1 3 2 | 5 5 2 1 | 84 55 | (-) 5484 | 0.004352 | | 1 1 3 2 | 18 7 1 1 | 76 57 | (-) 5676 | -0.004197 | | 1 1 3 2 | 18 9 1 2 | 76 80 | (-) 7976 | -0.012151 | | 1 1 3 2 | 19 9 1 2 | 77 80 | (-) 7977 | 0.003634 | | 1 1 3 2 | 18 9 2 2 | 97 80 | (-) 7997 | 0.005817 | | 1 1 3 2 | 18 12 1 2 | 76 83 | (-) 8276 | -0.004180 | | 1 1 3 2 | 14 13 1 2 | 72 84 | (+) 8372 | -0.010920 | | 1 1 3 2 | 14 13 1 2 | 72 84 | (-) 8372 | -0.012151 | | 1 1 3 2 | 16 13 1 2 | 74 84 | (+) 8374 | 0.003724 | | 1 1 3 2 | 17 13 1 2 | 75 84 | (+) 8375 | -0.003994 | | 1 1 3 2 | 17 13 1 2 | 75 84 | (-) 8375 | -0.004180 | | 1 1 3 2 | 3 13 2 2 | 82 84 | (-) 8382 | 0.003716 | | 1 1 3 2 | 20 13 2 2 | 99 84 | (-) 8399 | -0.004197 | | 1 1 3 2 | 14 14 1 2 | 72 85 | (-) 8472 | -0.003634 | | 1 1 3 2 | 18 19 1 2 | 76 90 | (-) 8976 | 0.003716 | | 1 1 3 2 | 19 21 1 2 | 77 92 | (+) 9177 | -0.003930 | | 1 1 3 2 | 18 21 2 2 | 97 92 | (-) 9197 | 0.004352 | | 4 1 1 1 | 1 14 1 4 | 1 77 | (-) 14561 | 0.004341 | | 4 1 1 1 | 3 14 1 4 | 3 77 | (+) 14563 | -0.006717 | | 4 1 1 1 | 3 14 1 4 | 3 77 | (-) 14563 | -0.008641 | | 4 1 1 1 | 4 14 1 4 | 4 77 | (-) 14564 | 0.004704 | | 4 1 1 1 | 4 14 5 4 | 20 77 | (+) 14580 | 0.017078 | | 4 1 1 1 | 4 14 5 4 | 20 77 | (-) 14580 | -0.013634 | | 4 1 1 1 | 3 15 3 4 | 11 78 | (-) 14631 | -0.007220 | | 4 1 1 1 | 4 15 3 4 | 12 78 | (-) 14632 | -0.004151 | | 4 1 1 1 | 1 15 4 4 | 13 78 | (+) 14633 | 0.003892 | | 4 1 1 1 | 2 15 4 4 | 14 78 | (-) 14634 | 0.003605 | | 4 1 1 1 | 1 15 5 4 | 17 78 | (-) 14637 | -0.005434 | | 4 1 1 1 | 4 17 4 4 | 16 80 | (-) 14756 | 0.003543 | | 4 1 1 1 | 2 21 4 4 | 14 84 | (-) 14994 | -0.003765 | | 4 1 1 1 | 1 3 2 5 | 5 87 | (-) 15165 | 0.004105 | | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.004296 | | 3 1 2 1 | 1 14 1 4 | 21 77 | (+) 14581 | -0.007373 | | 3 1 2 1 | 1 14 1 4 | 21 77 | (-) 14581 | 0.007580 | | 3 1 2 1 | 3 14 1 4 | 23 77 | (+) 14583 | 0.005571 | | 3 1 2 1 | 3 14 1 4 | 23 77 | (-) 14583 | -0.005110 | | 3 1 2 1 | 6 14 1 4 | 26 77 | (-) 14586 | -0.003513 | | 3 1 2 1 | 2 14 2 4 | 32 77 | (-) 14592 | -0.003779 | | 3 1 2 1 | 6 17 2 4 | 36 80 | (-) 14776 | 0.005342 | | 3 1 2 1 | 7 17 2 4 | 37 80 | (-) 14777 | 0.003784 | | 2 1 3 1 | 7 11 2 4 | 57 74 | (-) 14437 | 0.003601 | | 2 1 3 1 | 6 12 1 4 | 46 75 | (-) 14486 | 0.003976 | | 2 1 3 1 | 7 12 1 4 | 47 75 | (+) 14487 | -0.006078 | | 2 1 3 1 | 8 12 1 4 | 48 75 | (+) 14488 | 0.003570 | | 2 1 3 1 | 9 13 2 4 | 59 76 | (-) 14559 | -0.003628 | | 2 1 3 1 | 1 14 2 4 | 51 77 | (-) 14611 | -0.012054 | | 2 1 3 1 | 2 14 2 4 | 52 77 | (-) 14612 | -0.003575 | | 2 1 3 1 | 4 14 2 4 | 54 77 | (-) 14614 | 0.003588 | | 2 1 3 1 | 7 14 2 4 | 57 77 | (-) 14617 | 0.003968 | | 2 1 3 1 | 5 16 1 4 | 45 79 | (+) 14725 | -0.009452 | | 2 1 3 1 | 5 16 1 4 | 45 79 | (-) 14725 | 0.014735 | | 2 1 3 1 | 6 16 1 4 | 46 79 | (+) 14726 | 0.004557 | | 2 1 3 1 | 6 16 1 4 | 46 79 | (-) 14726 | -0.006693 | | 2 1 3 1 | 8 16 1 4 | 48 79 | (-) 14728 | 0.004590 | | 2 1 3 1 | 2 3 2 5 | 52 87 | (-) 15212 | -0.003770 | | 4 2 1 2 | 1 8 5 2 | 17 123 | (-) 17337 | 0.003601 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.004296 | | 4 2 1 2 | 3 10 5 2 | 19 125 | (-) 17459 | -0.003628 | | 3 2 2 2 | 1 10 1 2 | 21 125 | (-) 17461 | 0.004341 | | 3 2 2 2 | 3 10 1 2 | 23 125 | (+) 17463 | 0.006717 | | 3 2 2 2 | 3 10 1 2 | 23 125 | (-) 17463 | 0.008641 | | 3 2 2 2 | 4 10 1 2 | 24 125 | (-) 17464 | 0.004704 | | 3 2 2 2 | 10 10 2 2 | 40 125 | (+) 17480 | 0.017078 | | 3 2 2 2 | 10 10 2 2 | 40 125 | (-) 17480 | -0.013634 | | 2 2 3 2 | 6 8 1 2 | 46 123 | (-) 17366 | 0.003976 | | 2 2 3 2 | 1 10 1 2 | 41 125 | (+) 17481 | -0.007373 | | 2 2 3 2 | 1 10 1 2 | 41 125 | (-) 17481 | 0.007580 | | 2 2 3 2 | 3 10 1 2 | 43 125 | (+) 17483 | 0.005571 | | 2 2 3 2 | 3 10 1 2 | 43 125 | (-) 17483 | -0.005110 | | 2 2 3 2 | 6 10 1 2 | 46 125 | (-) 17486 | -0.003513 | | 2 2 3 2 | 2 10 2 2 | 52 125 | (-) 17492 | 0.003779 | | 4 3 1 3 | 3 1 3 1 | 11 126 | (+) 17511 | 0.006078 | | 4 3 1 3 | 3 1 3 1 | 11 126 | (-) 17511 | -0.007220 | | 4 3 1 3 | 4 1 3 1 | 12 126 | (-) 17512 | -0.004151 | | 4 3 1 3 | 2 1 4 1 | 14 126 | (-) 17514 | 0.003605 | | 4 3 1 3 | 1 1 5 1 | 17 126 | (-) 17517 | -0.005434 | | 4 3 1 3 | 1 3 2 1 | 5 128 | (+) 17625 | -0.009452 | | 4 3 1 3 | 1 3 2 1 | 5 128 | (-) 17625 | 0.014735 | | 4 3 1 3 | 2 3 2 1 | 6 128 | (+) 17626 | 0.004557 | | 4 3 1 3 | 2 3 2 1 | 6 128 | (-) 17626 | -0.006693 | | 4 3 1 3 | 4 3 2 1 | 8 128 | (-) 17628 | 0.004590 | | 3 3 2 3 | 1 1 2 1 | 31 126 | (-) 17531 | -0.012054 | | 3 3 2 3 | 2 1 2 1 | 32 126 | (-) 17532 | -0.003575 | | 3 3 2 3 | 4 1 2 1 | 34 126 | (-) 17534 | 0.003588 | | 3 3 2 3 | 7 1 2 1 | 37 126 | (-) 17537 | 0.003968 | | 3 3 2 3 | 6 3 2 1 | 36 128 | (+) 17656 | -0.003570 | | 3 3 2 3 | 6 3 2 1 | 36 128 | (-) 17656 | 0.005342 | | 3 3 2 3 | 7 3 2 1 | 37 128 | (+) 17657 | -0.003892 | | 3 3 2 3 | 7 3 2 1 | 37 128 | (-) 17657 | 0.003784 | | 3 3 2 3 | 4 7 2 1 | 34 132 | (-) 17894 | -0.003765 | | 3 3 2 3 | 5 10 1 1 | 25 135 | (-) 18065 | 0.004105 | | 2 3 3 3 | 6 3 2 1 | 56 128 | (-) 17676 | 0.003543 | | 2 3 3 3 | 2 10 2 1 | 52 135 | (-) 18092 | -0.003770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.199240 Printed all double excitations greater than 0.003484 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 145 Number of t2 amplitudes : 22515 Total number of amplitudes in ccsd : 22660 Iter. 1: Coupled cluster RSTAR energy : -460.3085643552668103 Iter. 1: Coupled cluster CCSD energy : -460.3215252077870332 Iter. 2: Coupled cluster CCSD energy : -460.3274972846448918 Iter. 3: Coupled cluster CCSD energy : -460.3273579031648524 Iter. 4: Coupled cluster CCSD energy : -460.3274052459998984 Iter. 5: Coupled cluster CCSD energy : -460.3274161359551613 Iter. 6: Coupled cluster CCSD energy : -460.3274167341908765 Iter. 7: Coupled cluster CCSD energy : -460.3274166379593453 Iter. 8: Coupled cluster CCSD energy : -460.3274169742742288 Iter. 9: Coupled cluster CCSD energy : -460.3274168772476287 Iter. 10: Coupled cluster CCSD energy : -460.3274168575238150 Iter. 11: Coupled cluster CCSD energy : -460.3274168519863565 CCSD energy converged to within 0.10D-07 is -460.327416851986 Final 2-norm of the CC vector function: 4.25805113D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0569675039 Total RSTAR energy: -460.3085643553 Total CCSD energy: -460.3274168520 +--------------------------------------------+ ! 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: 22660 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 0.3651073766 9.9350771019 2 0.5890865818 16.0298613100 3 0.5923501131 16.1186665140 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.962309475409313 @@ 1 2 -459.738330270197935 @@ 1 3 -459.735066738900116 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8371 % Double Excitation Contribution : 5.1629 % ||T1||/||T2|| : 4.2859 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.945410 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.115086 | | 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.045826 | | 1 1 1 1 | 6 1 5 5 | 90 85 | 4090 | -0.053977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9550 Printed all single excitations greater than 0.194769 Printed all double excitations greater than 0.045444 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.6006 % Double Excitation Contribution : 15.3994 % ||T1||/||T2|| : 2.3439 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 64 | | 0.295414 | | 1 1 | 2 5 | 86 | | 0.771737 | | 1 1 | 3 5 | 87 | | -0.212809 | | 2 2 | 2 2 | 117 | | 0.219489 | | 3 3 | 2 2 | 137 | | 0.219489 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | 0.179977 | | 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | -0.201702 | | 1 1 2 2 | 1 1 2 2 | 72 72 | 13213 | -0.091481 | | 1 1 3 3 | 1 1 2 2 | 80 80 | 18875 | -0.091481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.183957 Printed all double excitations greater than 0.078484 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1187 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9888 % Double Excitation Contribution : 4.0112 % ||T1||/||T2|| : 4.8919 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | 0.683350 | | 3 3 | 1 2 | 136 | | -0.683350 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | -0.046390 | | 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | 0.046390 | | 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | -0.049088 | | 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | 0.049088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.195948 Printed all double excitations greater than 0.040056 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 45175 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 0.2082666053 5.6672226155 2 0.5452697264 14.8375440231 3 0.5467928218 14.8789895576 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.119150246666834 @@ 1 2 -459.782147125587187 @@ 1 3 -459.780624030172419 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3413 % Double Excitation Contribution (+/-): 0.1328 % / 0.5259 % ||T1||/||T2|| : 12.2803 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.952068 | | 1 1 | 2 5 | 86 | | -0.236707 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.018095 | | 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | -0.019887 | | 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.017852 | | 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.017852 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.199340 Printed all double excitations greater than 0.016232 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0457 % Double Excitation Contribution (+/-): 0.2052 % / 0.7491 % ||T1||/||T2|| : 10.1879 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 86 | | 0.527757 | | 2 2 | 1 2 | 116 | | -0.541236 | | 3 3 | 1 2 | 136 | | -0.541238 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.028172 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.028172 | | 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | 0.020429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9308 Printed all single excitations greater than 0.199043 Printed all double excitations greater than 0.019537 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0102 % Double Excitation Contribution (+/-): 0.2168 % / 0.7730 % ||T1||/||T2|| : 10.0017 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 86 | | 0.784815 | | 2 2 | 1 2 | 116 | | 0.361869 | | 3 3 | 1 2 | 136 | | 0.361848 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 5 4 | 85 65 | (-) 3635 | 0.022377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9372 Printed all single excitations greater than 0.199008 Printed all double excitations greater than 0.019897 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 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 0.1834553028 4.9920727308 2 0.4782210668 13.0130571853 3 0.5428138668 14.7707166849 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.143961549152380 @@ 2 2 -459.849195785212146 @@ 2 3 -459.784602985151821 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3960 % Double Excitation Contribution : 8.6040 % ||T1||/||T2|| : 3.2592 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.935327 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.199763 | | 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | 0.073046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.191203 Printed all double excitations greater than 0.058665 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3774 % Double Excitation Contribution : 6.6226 % ||T1||/||T2|| : 3.7550 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.917560 | | 1 2 | 3 2 | 74 | | -0.220346 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | -0.057673 | | 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | -0.140471 | | 2 2 1 2 | 6 1 3 1 | 26 106 | 10526 | 0.052848 | | 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.074123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.193264 Printed all double excitations greater than 0.051469 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3222 % Double Excitation Contribution : 4.6778 % ||T1||/||T2|| : 4.5141 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.200300 | | 1 2 | 3 2 | 74 | | 0.948557 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.059030 | | 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | -0.078556 | | 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | -0.050512 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.195266 Printed all double excitations greater than 0.043257 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 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 0.1664616241 4.5296512096 2 0.4621307957 12.5752186381 3 0.5270067107 14.3405820873 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.160955227887371 @@ 2 2 -459.865286056247328 @@ 2 3 -459.800410141242367 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0761 % Double Excitation Contribution (+/-): 0.1582 % / 1.7657 % ||T1||/||T2|| : 7.1398 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.963313 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.086740 | | 1 1 2 1 | 10 20 2 5 | 81 104 | (-) 10381 | -0.036098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.198067 Printed all double excitations greater than 0.027741 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1750 % Double Excitation Contribution (+/-): 0.3421 % / 1.4829 % ||T1||/||T2|| : 7.3345 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.899416 | | 1 2 | 3 2 | 74 | | -0.335571 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | -0.030303 | | 2 2 1 2 | 5 1 3 1 | 25 106 | (+) 10525 | -0.038572 | | 2 2 1 2 | 5 1 3 1 | 25 106 | (-) 10525 | 0.069846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.198167 Printed all double excitations greater than 0.027018 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5352 % Double Excitation Contribution (+/-): 0.2516 % / 1.2132 % ||T1||/||T2|| : 8.2018 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.306153 | | 1 2 | 3 2 | 74 | | 0.928799 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.047615 | | 2 2 1 2 | 5 1 3 1 | 25 106 | (-) 10525 | 0.025487 | | 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | 0.029395 | | 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | 0.025441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.198530 Printed all double excitations greater than 0.024206 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 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 0.1834553028 4.9920727308 2 0.4782210668 13.0130571853 3 0.5428138668 14.7707166849 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.143961549152380 @@ 3 2 -459.849195785212146 @@ 3 3 -459.784602985151821 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3960 % Double Excitation Contribution : 8.6040 % ||T1||/||T2|| : 3.2592 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.935327 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.199763 | | 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | 0.073046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.191203 Printed all double excitations greater than 0.058665 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3774 % Double Excitation Contribution : 6.6226 % ||T1||/||T2|| : 3.7550 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.917560 | | 1 3 | 3 2 | 82 | | -0.220346 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | -0.057673 | | 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.074123 | | 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | -0.140471 | | 1 2 3 2 | 7 2 2 2 | 86 117 | 11686 | 0.052848 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.193264 Printed all double excitations greater than 0.051469 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3222 % Double Excitation Contribution : 4.6778 % ||T1||/||T2|| : 4.5141 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.200300 | | 1 3 | 3 2 | 82 | | 0.948557 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.059030 | | 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | -0.050512 | | 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | -0.078556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.195266 Printed all double excitations greater than 0.043257 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 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 0.1664616241 4.5296512096 2 0.4621307957 12.5752186381 3 0.5270067107 14.3405820873 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.160955227887371 @@ 3 2 -459.865286056247328 @@ 3 3 -459.800410141242367 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0761 % Double Excitation Contribution (+/-): 0.1582 % / 1.7657 % ||T1||/||T2|| : 7.1398 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.963313 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.086740 | | 3 2 1 2 | 1 1 5 2 | 41 116 | (-) 11541 | -0.036098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.198067 Printed all double excitations greater than 0.027741 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1750 % Double Excitation Contribution (+/-): 0.3421 % / 1.4829 % ||T1||/||T2|| : 7.3345 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.899416 | | 1 3 | 3 2 | 82 | | -0.335571 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | -0.030303 | | 1 2 3 2 | 6 2 2 2 | 85 117 | (+) 11685 | -0.038572 | | 1 2 3 2 | 6 2 2 2 | 85 117 | (-) 11685 | 0.069846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.198167 Printed all double excitations greater than 0.027018 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5352 % Double Excitation Contribution (+/-): 0.2516 % / 1.2132 % ||T1||/||T2|| : 8.2018 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.306153 | | 1 3 | 3 2 | 82 | | 0.928799 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.047615 | | 1 2 3 2 | 6 2 2 2 | 85 117 | (-) 11685 | 0.025487 | | 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | 0.025441 | | 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | 0.029395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.198530 Printed all double excitations greater than 0.024206 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18760 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 0.5923502204 16.1186694353 2 0.5935504816 16.1513302041 3 0.6452344024 17.5577212299 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.735066631545465 @@ 4 2 -459.733866370341332 @@ 4 3 -459.682182449561537 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1187 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3815 % Double Excitation Contribution : 4.6185 % ||T1||/||T2|| : 4.5444 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.681184 | | 3 2 | 1 2 | 31 | | 0.681184 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.054671 | | 2 1 3 1 | 5 11 2 4 | 55 74 | 14435 | -0.046243 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.043194 | | 4 2 1 2 | 3 8 4 2 | 15 123 | 17335 | -0.046243 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.054671 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.043194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.195327 Printed all double excitations greater than 0.042981 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6144 % Double Excitation Contribution : 4.3856 % ||T1||/||T2|| : 4.6693 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.675877 | | 3 2 | 1 2 | 31 | | 0.675877 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 5 11 2 4 | 55 74 | 14435 | -0.047405 | | 4 2 1 2 | 3 8 4 2 | 15 123 | 17335 | 0.047405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.195565 Printed all double excitations greater than 0.041884 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5577 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3523 % Double Excitation Contribution : 4.6477 % ||T1||/||T2|| : 4.5294 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | 0.670279 | | 3 2 | 2 2 | 32 | | -0.670279 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 14 5 1 1 | 72 55 | 5472 | -0.045959 | | 1 1 3 2 | 18 9 1 2 | 76 80 | 7976 | -0.045959 | | 1 1 3 2 | 18 9 2 2 | 97 80 | 7997 | 0.045959 | | 1 1 3 2 | 14 13 1 2 | 72 84 | 8372 | -0.045959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9524 Printed all single excitations greater than 0.195297 Printed all double excitations greater than 0.043117 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37460 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 0.5734436332 15.6041950249 2 0.5947056862 16.1827649190 3 0.6201907380 16.8762484553 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.753973218816270 @@ 4 2 -459.732711165787009 @@ 4 3 -459.707226113980767 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6042 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8991 % Double Excitation Contribution (+/-): 0.1984 % / 0.9025 % ||T1||/||T2|| : 9.4781 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.684931 | | 3 2 | 1 2 | 31 | | 0.684931 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 5 11 2 4 | 55 74 | (-) 14435 | 0.024488 | | 4 2 1 2 | 3 8 4 2 | 15 123 | (-) 17335 | 0.024488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.198896 Printed all double excitations greater than 0.020985 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3663 % Double Excitation Contribution (+/-): 0.2038 % / 1.4299 % ||T1||/||T2|| : 7.7595 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.690047 | | 3 2 | 1 2 | 31 | | 0.690047 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 14 9 1 2 | 72 80 | (-) 7972 | 0.050503 | | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.026201 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.026201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.198360 Printed all double excitations greater than 0.025564 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.7786 % Double Excitation Contribution (+/-): 0.3568 % / 65.8647 % ||T1||/||T2|| : 0.7142 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.195663 | | 2 3 | 2 2 | 52 | | -0.358741 | | 3 2 | 1 2 | 31 | | 0.195663 | | 3 2 | 2 2 | 32 | | 0.358741 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 14 9 1 2 | 72 80 | (-) 7972 | -0.737504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9369 Printed all single excitations greater than 0.116239 Printed all double excitations greater than 0.162753 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 145 Number of t2 amplitudes : 22515 Total number of amplitudes in ccsd : 22660 Iter. 1: Coupled cluster RSTAR energy : -460.3274168519863565 Iter. 1: Coupled cluster CC3 energy : -460.3365933476666783 Iter. 2: Coupled cluster CC3 energy : -460.3370040965194789 Iter. 3: Coupled cluster CC3 energy : -460.3372741242066581 Iter. 4: Coupled cluster CC3 energy : -460.3372941114237165 Iter. 5: Coupled cluster CC3 energy : -460.3372872234412512 Iter. 6: Coupled cluster CC3 energy : -460.3372869679059818 Iter. 7: Coupled cluster CC3 energy : -460.3372870430543458 Iter. 8: Coupled cluster CC3 energy : -460.3372868420633495 Iter. 9: Coupled cluster CC3 energy : -460.3372868342895003 CC3 energy converged to within 0.10D-07 is -460.337286834290 Final 2-norm of the CC vector function: 8.94971335D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0569675039 Total RSTAR energy: -460.3274168520 Total CC3 energy: -460.3372868343 +--------------------------------------------+ ! 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: 22660 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= 0.592350 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3603282603 9.8050307335 2 0.5528994723 15.0451599694 3 0.5582968577 15.1920302983 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.976958573959735 @@ 1 2 -459.784387362021334 @@ 1 3 -459.778989976580192 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7350 % Double Excitation Contribution : 6.2650 % ||T1||/||T2|| : 3.8680 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.941320 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.136606 | | 1 1 1 1 | 6 1 5 5 | 90 85 | 4090 | -0.053625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9527 Printed all single excitations greater than 0.193634 Printed all double excitations greater than 0.050060 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 41.4724 % Double Excitation Contribution : 58.5276 % ||T1||/||T2|| : 0.8418 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 64 | | 0.520815 | | 1 1 | 1 5 | 85 | | 0.129292 | | 1 1 | 2 5 | 86 | | 0.227456 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | 0.336060 | | 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | -0.222302 | | 1 1 2 2 | 1 1 2 2 | 72 72 | 13213 | -0.342510 | | 1 1 3 3 | 1 1 2 2 | 80 80 | 18875 | -0.342510 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8583 Printed all single excitations greater than 0.128798 Printed all double excitations greater than 0.153007 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.5909 % Double Excitation Contribution : 96.4091 % ||T1||/||T2|| : 0.1930 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | -0.115963 | | 2 2 | 2 2 | 117 | | 0.064291 | | 3 3 | 1 2 | 136 | | 0.115963 | | 3 3 | 2 2 | 137 | | -0.064291 | +-----------------------------------------------------------------------------+ | 1 1 2 2 | 1 1 2 2 | 72 72 | 13213 | -0.609004 | | 1 1 3 3 | 1 1 2 2 | 80 80 | 18875 | 0.609004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8814 Printed all single excitations greater than 0.037899 Printed all double excitations greater than 0.196376 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= 0.558297 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.360441 9.808089 2 0.553805 15.069805 3 0.560092 15.240872 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= 0.560092 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.360436 9.807957 2 0.553772 15.068909 3 0.560013 15.238725 Converged root to diff. 0.000079 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.777273972227022 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7500 % Double Excitation Contribution : 6.2500 % ||T1||/||T2|| : 3.8730 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.941379 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.136339 | | 1 1 1 1 | 6 1 5 5 | 90 85 | 4090 | -0.053645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9527 Printed all single excitations greater than 0.193649 Printed all double excitations greater than 0.050000 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 41.9788 % Double Excitation Contribution : 58.0212 % ||T1||/||T2|| : 0.8506 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 64 | | 0.523175 | | 1 1 | 2 5 | 86 | | 0.230920 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | 0.335421 | | 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | -0.223135 | | 1 1 2 2 | 1 1 2 2 | 72 72 | 13213 | -0.339042 | | 1 1 3 3 | 1 1 2 2 | 80 80 | 18875 | -0.339042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8481 Printed all single excitations greater than 0.129582 Printed all double excitations greater than 0.152343 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2387 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.9485 % Double Excitation Contribution : 96.0515 % ||T1||/||T2|| : 0.2028 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | -0.123178 | | 2 2 | 2 2 | 117 | | 0.064680 | | 3 3 | 1 2 | 136 | | 0.123178 | | 3 3 | 2 2 | 137 | | -0.064680 | +-----------------------------------------------------------------------------+ | 1 1 2 2 | 1 1 2 2 | 72 72 | 13213 | -0.607149 | | 1 1 3 3 | 1 1 2 2 | 80 80 | 18875 | 0.607149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8809 Printed all single excitations greater than 0.039742 Printed all double excitations greater than 0.196012 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= 0.553772 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.360453 9.808427 2 0.553922 15.072984 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= 0.553922 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.360453 9.808417 2 0.553919 15.072910 Converged root to diff. 0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.783367572710631 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7510 % Double Excitation Contribution : 6.2490 % ||T1||/||T2|| : 3.8733 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.941387 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.136317 | | 1 1 1 1 | 6 1 5 5 | 90 85 | 4090 | -0.053649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9527 Printed all single excitations greater than 0.193650 Printed all double excitations greater than 0.049996 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 42.0407 % Double Excitation Contribution : 57.9593 % ||T1||/||T2|| : 0.8517 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 64 | | 0.523519 | | 1 1 | 2 5 | 86 | | 0.231196 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | 0.335410 | | 1 1 1 1 | 2 1 5 5 | 86 85 | 3740 | -0.223232 | | 1 1 2 2 | 1 1 2 2 | 72 72 | 13213 | -0.338582 | | 1 1 3 3 | 1 1 2 2 | 80 80 | 18875 | -0.338582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8480 Printed all single excitations greater than 0.129678 Printed all double excitations greater than 0.152262 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.360453 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.361045 9.824538 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.361045 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.361044 9.824502 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.976243033389267 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8343 % Double Excitation Contribution : 6.1657 % ||T1||/||T2|| : 3.9011 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.941710 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 85 85 | 3655 | -0.134735 | | 1 1 1 1 | 6 1 5 5 | 90 85 | 4090 | -0.053763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9528 Printed all single excitations greater than 0.193736 Printed all double excitations greater than 0.049662 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 45175 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= 0.546793 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2092872368 5.6949954119 2 0.5442134885 14.8088023275 3 0.5455278989 14.8445692543 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -460.127999597447683 @@ 1 2 -459.793073345799939 @@ 1 3 -459.791758935385303 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2475 % Double Excitation Contribution (+/-): 0.1517 % / 0.6008 % ||T1||/||T2|| : 11.4844 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.952110 | | 1 1 | 2 5 | 86 | | -0.235638 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.020486 | | 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | -0.021818 | | 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.019440 | | 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.019440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.199246 Printed all double excitations greater than 0.017349 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8088 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8013 % Double Excitation Contribution (+/-): 0.2296 % / 0.9690 % ||T1||/||T2|| : 9.0789 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 86 | | 0.639582 | | 2 2 | 1 2 | 116 | | -0.467248 | | 3 3 | 1 2 | 136 | | -0.467251 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.032354 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.032354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9208 Printed all single excitations greater than 0.198798 Printed all double excitations greater than 0.021897 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7349 % Double Excitation Contribution (+/-): 0.2795 % / 0.9856 % ||T1||/||T2|| : 8.8343 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 64 | | 0.236957 | | 1 1 | 2 5 | 86 | | 0.701859 | | 2 2 | 1 2 | 116 | | 0.431523 | | 3 3 | 1 2 | 136 | | 0.431512 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | -0.022780 | | 1 1 1 1 | 1 2 5 4 | 85 65 | (-) 3635 | 0.024016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.198731 Printed all double excitations greater than 0.022495 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= 0.545528 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209287 5.694999 2 0.544213 14.808797 3 0.545528 14.844572 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.791758851892666 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2475 % Double Excitation Contribution (+/-): 0.1517 % / 0.6008 % ||T1||/||T2|| : 11.4844 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.952110 | | 1 1 | 2 5 | 86 | | -0.235638 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.020486 | | 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | -0.021818 | | 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.019440 | | 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.019440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.199246 Printed all double excitations greater than 0.017349 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8088 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8014 % Double Excitation Contribution (+/-): 0.2297 % / 0.9689 % ||T1||/||T2|| : 9.0792 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 86 | | 0.639318 | | 2 2 | 1 2 | 116 | | -0.467452 | | 3 3 | 1 2 | 136 | | -0.467455 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.032359 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.032359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9208 Printed all single excitations greater than 0.198798 Printed all double excitations greater than 0.021896 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7348 % Double Excitation Contribution (+/-): 0.2795 % / 0.9857 % ||T1||/||T2|| : 8.8339 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 64 | | 0.236959 | | 1 1 | 2 5 | 86 | | 0.702164 | | 2 2 | 1 2 | 116 | | 0.431240 | | 3 3 | 1 2 | 136 | | 0.431229 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | -0.022783 | | 1 1 1 1 | 1 2 5 4 | 85 65 | (-) 3635 | 0.024026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.198731 Printed all double excitations greater than 0.022496 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= 0.544213 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209287 5.695002 2 0.544213 14.808794 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.793073666423027 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2475 % Double Excitation Contribution (+/-): 0.1517 % / 0.6008 % ||T1||/||T2|| : 11.4844 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.952110 | | 1 1 | 2 5 | 86 | | -0.235639 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.020486 | | 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | -0.021818 | | 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.019440 | | 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.019440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.199246 Printed all double excitations greater than 0.017349 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8088 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8014 % Double Excitation Contribution (+/-): 0.2297 % / 0.9689 % ||T1||/||T2|| : 9.0792 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 86 | | 0.639318 | | 2 2 | 1 2 | 116 | | -0.467452 | | 3 3 | 1 2 | 136 | | -0.467455 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.032359 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.032359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9208 Printed all single excitations greater than 0.198798 Printed all double excitations greater than 0.021896 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.209287 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209531 5.701630 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.209531 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209531 5.701629 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -460.127755830845786 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2581 % Double Excitation Contribution (+/-): 0.1494 % / 0.5925 % ||T1||/||T2|| : 11.5666 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.952113 | | 1 1 | 2 5 | 86 | | -0.235751 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.020158 | | 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | -0.021598 | | 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | 0.019286 | | 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | 0.019286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.199257 Printed all double excitations greater than 0.017227 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 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= 0.542814 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1764009382 4.8001137040 2 0.4741032005 12.9010043430 3 0.5397469427 14.6872614336 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.160885896101320 @@ 2 2 -459.863183633827248 @@ 2 3 -459.797539891602014 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7730 % Double Excitation Contribution : 11.2270 % ||T1||/||T2|| : 2.8120 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.920714 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.241465 | | 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | 0.083255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.188439 Printed all double excitations greater than 0.067013 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9461 % Double Excitation Contribution : 9.0539 % ||T1||/||T2|| : 3.1694 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.905190 | | 1 2 | 3 2 | 74 | | -0.210191 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | -0.065937 | | 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | -0.181025 | | 2 2 1 2 | 6 1 3 1 | 26 106 | 10526 | 0.061275 | | 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.085431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.190731 Printed all double excitations greater than 0.060179 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8995 % Double Excitation Contribution : 7.1005 % ||T1||/||T2|| : 3.6171 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.202769 | | 1 2 | 3 2 | 74 | | 0.935319 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.143331 | | 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | -0.085792 | | 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | -0.057186 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.192769 Printed all double excitations greater than 0.053293 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= 0.539747 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.176411 4.800395 2 0.474101 12.900956 3 0.539750 14.687341 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.797536965730160 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7732 % Double Excitation Contribution : 11.2268 % ||T1||/||T2|| : 2.8120 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.920718 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.241463 | | 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | 0.083254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.188439 Printed all double excitations greater than 0.067013 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9460 % Double Excitation Contribution : 9.0540 % ||T1||/||T2|| : 3.1694 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.905198 | | 1 2 | 3 2 | 74 | | -0.210172 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | -0.065939 | | 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | -0.181027 | | 2 2 1 2 | 6 1 3 1 | 26 106 | 10526 | 0.061276 | | 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.085432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.190731 Printed all double excitations greater than 0.060180 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8995 % Double Excitation Contribution : 7.1005 % ||T1||/||T2|| : 3.6171 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.202715 | | 1 2 | 3 2 | 74 | | 0.935331 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.143335 | | 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | -0.085794 | | 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | -0.057187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.192769 Printed all double excitations greater than 0.053293 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= 0.474101 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.176652 4.806955 2 0.474200 12.903642 Converged root to diff. -0.000099 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.863086718777424 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8596 % Double Excitation Contribution : 11.1404 % ||T1||/||T2|| : 2.8242 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.921215 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.240115 | | 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | 0.082982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.188531 Printed all double excitations greater than 0.066755 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9036 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0334 % Double Excitation Contribution : 8.9666 % ||T1||/||T2|| : 3.1863 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.905711 | | 1 2 | 3 2 | 74 | | -0.210305 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | -0.065844 | | 2 2 1 2 | 5 1 3 1 | 25 106 | 10525 | -0.179501 | | 2 2 1 2 | 6 1 3 1 | 26 106 | 10526 | 0.061050 | | 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.085005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9550 Printed all single excitations greater than 0.190823 Printed all double excitations greater than 0.059889 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.176652 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.177638 4.833770 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.177638 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.177635 4.833697 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -460.159651722466322 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1725 % Double Excitation Contribution : 10.8275 % ||T1||/||T2|| : 2.8698 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.923006 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | 10380 | -0.235217 | | 1 1 2 1 | 10 20 2 5 | 81 104 | 10381 | 0.081975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.188862 Printed all double excitations greater than 0.065810 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 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= 0.527007 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1616589549 4.3989639333 2 0.4587281675 12.4826284149 3 0.5208661274 14.1734883141 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.175627879371632 @@ 2 2 -459.878558666747608 @@ 2 3 -459.816420706911003 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4915 % Double Excitation Contribution (+/-): 0.1891 % / 2.3194 % ||T1||/||T2|| : 6.2342 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.959624 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.106038 | | 1 1 2 1 | 10 20 2 5 | 81 104 | (-) 10381 | -0.041269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.197476 Printed all double excitations greater than 0.031676 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1229 % Double Excitation Contribution (+/-): 0.5626 % / 2.3145 % ||T1||/||T2|| : 5.8101 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.894123 | | 1 2 | 3 2 | 74 | | -0.331381 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | -0.056594 | | 2 2 1 2 | 5 1 3 1 | 25 106 | (+) 10525 | -0.055221 | | 2 2 1 2 | 5 1 3 1 | 25 106 | (-) 10525 | 0.092968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.197102 Printed all double excitations greater than 0.033924 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7467 % Double Excitation Contribution (+/-): 0.2956 % / 9.9577 % ||T1||/||T2|| : 2.9585 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.367410 | | 1 2 | 3 2 | 74 | | 0.835825 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.286300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.189469 Printed all double excitations greater than 0.064042 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= 0.520866 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161667 4.399192 2 0.458720 12.482405 3 0.520924 14.175073 Converged root to diff. -0.000058 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.816362478230815 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4929 % Double Excitation Contribution (+/-): 0.1891 % / 2.3180 % ||T1||/||T2|| : 6.2359 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.959635 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.105978 | | 1 1 2 1 | 10 20 2 5 | 81 104 | (-) 10381 | -0.041262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.197477 Printed all double excitations greater than 0.031668 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4824 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1255 % Double Excitation Contribution (+/-): 0.5621 % / 2.3125 % ||T1||/||T2|| : 5.8128 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.894152 | | 1 2 | 3 2 | 74 | | -0.331373 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | -0.056508 | | 2 2 1 2 | 5 1 3 1 | 25 106 | (+) 10525 | -0.055185 | | 2 2 1 2 | 5 1 3 1 | 25 106 | (-) 10525 | 0.092929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.197105 Printed all double excitations greater than 0.033909 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9038 % Double Excitation Contribution (+/-): 0.2945 % / 9.8017 % ||T1||/||T2|| : 2.9841 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.366712 | | 1 2 | 3 2 | 74 | | 0.837393 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.283810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.189635 Printed all double excitations greater than 0.063549 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= 0.458720 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161846 4.404048 2 0.458820 12.485141 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= 0.458820 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161846 4.404047 2 0.458821 12.485147 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.878466104214795 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5118 % Double Excitation Contribution (+/-): 0.1881 % / 2.3002 % ||T1||/||T2|| : 6.2601 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.959770 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.105376 | | 1 1 2 1 | 10 20 2 5 | 81 104 | (-) 10381 | -0.041136 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.197496 Printed all double excitations greater than 0.031548 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1694 % Double Excitation Contribution (+/-): 0.5521 % / 2.2785 % ||T1||/||T2|| : 5.8591 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.894507 | | 1 2 | 3 2 | 74 | | -0.331251 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | -0.055528 | | 2 2 1 2 | 5 1 3 1 | 25 106 | (+) 10525 | -0.054492 | | 2 2 1 2 | 5 1 3 1 | 25 106 | (-) 10525 | 0.092089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.197149 Printed all double excitations greater than 0.033649 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.161846 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162592 4.424346 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.162592 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162591 4.424339 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -460.174695358412180 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5847 % Double Excitation Contribution (+/-): 0.1842 % / 2.2311 % ||T1||/||T2|| : 6.3563 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.960277 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 2 5 | 80 104 | (-) 10380 | 0.103002 | | 1 1 2 1 | 10 20 2 5 | 81 104 | (-) 10381 | -0.040612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.197570 Printed all double excitations greater than 0.031082 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 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= 0.542814 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1764009382 4.8001137040 2 0.4741032005 12.9010043430 3 0.5397469427 14.6872614336 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.160885896101320 @@ 3 2 -459.863183633827248 @@ 3 3 -459.797539891602014 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7730 % Double Excitation Contribution : 11.2270 % ||T1||/||T2|| : 2.8120 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.920714 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.241465 | | 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | 0.083255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.188439 Printed all double excitations greater than 0.067013 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9461 % Double Excitation Contribution : 9.0539 % ||T1||/||T2|| : 3.1694 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.905190 | | 1 3 | 3 2 | 82 | | -0.210191 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | -0.065937 | | 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.085431 | | 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | -0.181025 | | 1 2 3 2 | 7 2 2 2 | 86 117 | 11686 | 0.061275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.190731 Printed all double excitations greater than 0.060179 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8995 % Double Excitation Contribution : 7.1005 % ||T1||/||T2|| : 3.6171 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.202769 | | 1 3 | 3 2 | 82 | | 0.935319 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.143331 | | 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | -0.057186 | | 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | -0.085792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.192769 Printed all double excitations greater than 0.053293 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= 0.539747 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.176411 4.800395 2 0.474101 12.900956 3 0.539750 14.687341 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.797536965730160 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7732 % Double Excitation Contribution : 11.2268 % ||T1||/||T2|| : 2.8120 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.920718 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.241463 | | 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | 0.083254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.188439 Printed all double excitations greater than 0.067013 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9460 % Double Excitation Contribution : 9.0540 % ||T1||/||T2|| : 3.1694 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.905198 | | 1 3 | 3 2 | 82 | | -0.210172 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | -0.065939 | | 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.085432 | | 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | -0.181027 | | 1 2 3 2 | 7 2 2 2 | 86 117 | 11686 | 0.061276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.190731 Printed all double excitations greater than 0.060180 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8995 % Double Excitation Contribution : 7.1005 % ||T1||/||T2|| : 3.6171 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.202715 | | 1 3 | 3 2 | 82 | | 0.935331 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.143335 | | 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | -0.057187 | | 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | -0.085794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.192769 Printed all double excitations greater than 0.053293 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= 0.474101 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.176652 4.806955 2 0.474200 12.903642 Converged root to diff. -0.000099 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.863086718777424 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8596 % Double Excitation Contribution : 11.1404 % ||T1||/||T2|| : 2.8242 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.921215 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.240115 | | 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | 0.082982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.188531 Printed all double excitations greater than 0.066755 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9036 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0334 % Double Excitation Contribution : 8.9666 % ||T1||/||T2|| : 3.1863 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.905711 | | 1 3 | 3 2 | 82 | | -0.210305 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | -0.065844 | | 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.085005 | | 1 2 3 2 | 6 2 2 2 | 85 117 | 11685 | -0.179501 | | 1 2 3 2 | 7 2 2 2 | 86 117 | 11686 | 0.061050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9550 Printed all single excitations greater than 0.190823 Printed all double excitations greater than 0.059889 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.176652 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.177638 4.833770 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.177638 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.177635 4.833697 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -460.159651722466265 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1725 % Double Excitation Contribution : 10.8275 % ||T1||/||T2|| : 2.8698 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.923006 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | 11540 | -0.235217 | | 3 2 1 2 | 1 1 5 2 | 41 116 | 11541 | 0.081975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.188862 Printed all double excitations greater than 0.065810 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 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= 0.527007 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1616589549 4.3989639333 2 0.4587281675 12.4826284149 3 0.5208661274 14.1734883141 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.175627879371632 @@ 3 2 -459.878558666747608 @@ 3 3 -459.816420706910947 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4915 % Double Excitation Contribution (+/-): 0.1891 % / 2.3194 % ||T1||/||T2|| : 6.2342 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.959624 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.106038 | | 3 2 1 2 | 1 1 5 2 | 41 116 | (-) 11541 | -0.041269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.197476 Printed all double excitations greater than 0.031676 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1229 % Double Excitation Contribution (+/-): 0.5626 % / 2.3145 % ||T1||/||T2|| : 5.8101 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.894123 | | 1 3 | 3 2 | 82 | | -0.331381 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | -0.056594 | | 1 2 3 2 | 6 2 2 2 | 85 117 | (+) 11685 | -0.055221 | | 1 2 3 2 | 6 2 2 2 | 85 117 | (-) 11685 | 0.092968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.197102 Printed all double excitations greater than 0.033924 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7467 % Double Excitation Contribution (+/-): 0.2956 % / 9.9577 % ||T1||/||T2|| : 2.9585 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.367410 | | 1 3 | 3 2 | 82 | | 0.835825 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.286300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.189469 Printed all double excitations greater than 0.064042 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= 0.520866 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161667 4.399192 2 0.458720 12.482405 3 0.520924 14.175073 Converged root to diff. -0.000058 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.816362478230758 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4929 % Double Excitation Contribution (+/-): 0.1891 % / 2.3180 % ||T1||/||T2|| : 6.2359 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.959635 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.105978 | | 3 2 1 2 | 1 1 5 2 | 41 116 | (-) 11541 | -0.041262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.197477 Printed all double excitations greater than 0.031668 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4824 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1255 % Double Excitation Contribution (+/-): 0.5621 % / 2.3125 % ||T1||/||T2|| : 5.8128 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.894152 | | 1 3 | 3 2 | 82 | | -0.331373 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | -0.056508 | | 1 2 3 2 | 6 2 2 2 | 85 117 | (+) 11685 | -0.055185 | | 1 2 3 2 | 6 2 2 2 | 85 117 | (-) 11685 | 0.092929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.197105 Printed all double excitations greater than 0.033909 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9038 % Double Excitation Contribution (+/-): 0.2945 % / 9.8017 % ||T1||/||T2|| : 2.9841 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.366712 | | 1 3 | 3 2 | 82 | | 0.837393 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.283810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.189635 Printed all double excitations greater than 0.063549 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= 0.458720 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161846 4.404048 2 0.458820 12.485141 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= 0.458820 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161846 4.404047 2 0.458821 12.485147 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.878466104214795 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5118 % Double Excitation Contribution (+/-): 0.1881 % / 2.3002 % ||T1||/||T2|| : 6.2601 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.959770 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.105376 | | 3 2 1 2 | 1 1 5 2 | 41 116 | (-) 11541 | -0.041136 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.197496 Printed all double excitations greater than 0.031548 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1694 % Double Excitation Contribution (+/-): 0.5521 % / 2.2785 % ||T1||/||T2|| : 5.8591 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.894507 | | 1 3 | 3 2 | 82 | | -0.331251 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | -0.055528 | | 1 2 3 2 | 6 2 2 2 | 85 117 | (+) 11685 | -0.054492 | | 1 2 3 2 | 6 2 2 2 | 85 117 | (-) 11685 | 0.092089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.197149 Printed all double excitations greater than 0.033649 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.161846 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162592 4.424346 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.162592 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162591 4.424339 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -460.174695358412180 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5847 % Double Excitation Contribution (+/-): 0.1842 % / 2.2311 % ||T1||/||T2|| : 6.3563 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.960277 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 10 1 4 2 | 40 116 | (-) 11540 | 0.103002 | | 3 2 1 2 | 1 1 5 2 | 41 116 | (-) 11541 | -0.040612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.197570 Printed all double excitations greater than 0.031082 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18760 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= 0.645234 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5553587132 15.1120793202 2 0.5908800682 16.0786645590 3 0.5915989171 16.0982254316 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.781928121052999 @@ 4 2 -459.746406766046562 @@ 4 3 -459.745687917184114 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7727 % Double Excitation Contribution : 98.2273 % ||T1||/||T2|| : 0.1343 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.079743 | | 2 3 | 2 2 | 52 | | 0.047972 | | 3 2 | 1 2 | 31 | | -0.079743 | | 3 2 | 2 2 | 32 | | 0.047972 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 14 9 1 2 | 72 80 | 7972 | -0.923956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9333 Printed all single excitations greater than 0.026629 Printed all double excitations greater than 0.198219 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0787 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6660 % Double Excitation Contribution : 6.3340 % ||T1||/||T2|| : 3.8455 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.673121 | | 3 2 | 1 2 | 31 | | 0.673121 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 14 9 1 2 | 72 80 | 7972 | -0.088894 | | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.057723 | | 2 1 3 1 | 5 11 2 4 | 55 74 | 14435 | -0.059698 | | 4 2 1 2 | 3 8 4 2 | 15 123 | 17335 | -0.059698 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.057723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.193562 Printed all double excitations greater than 0.050335 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6172 % Double Excitation Contribution : 5.3828 % ||T1||/||T2|| : 4.1926 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.672663 | | 3 2 | 1 2 | 31 | | 0.672663 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 5 11 2 4 | 55 74 | 14435 | -0.059322 | | 4 2 1 2 | 3 8 4 2 | 15 123 | 17335 | 0.059322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9550 Printed all single excitations greater than 0.194543 Printed all double excitations greater than 0.046402 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= 0.591599 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.558337 15.193112 2 0.590973 16.081201 3 0.591644 16.099448 Converged root to diff. -0.000045 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.745643000803454 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0603 % Double Excitation Contribution : 97.9397 % ||T1||/||T2|| : 0.1450 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.087877 | | 2 3 | 2 2 | 52 | | 0.048631 | | 3 2 | 1 2 | 31 | | -0.087877 | | 3 2 | 2 2 | 32 | | 0.048631 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 14 9 1 2 | 72 80 | 7972 | -0.921596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9325 Printed all single excitations greater than 0.028708 Printed all double excitations greater than 0.197929 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5448 % Double Excitation Contribution : 6.4552 % ||T1||/||T2|| : 3.8068 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.672551 | | 3 2 | 1 2 | 31 | | 0.672551 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 14 9 1 2 | 72 80 | 7972 | -0.096260 | | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.057553 | | 2 1 3 1 | 5 11 2 4 | 55 74 | 14435 | -0.059422 | | 4 2 1 2 | 3 8 4 2 | 15 123 | 17335 | -0.059422 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.057553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.193437 Printed all double excitations greater than 0.050814 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6412 % Double Excitation Contribution : 5.3588 % ||T1||/||T2|| : 4.2025 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.672749 | | 3 2 | 1 2 | 31 | | 0.672749 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 5 11 2 4 | 55 74 | 14435 | -0.059010 | | 4 2 1 2 | 3 8 4 2 | 15 123 | 17335 | 0.059010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.194567 Printed all double excitations greater than 0.046298 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= 0.590973 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.558370 15.194028 2 0.590974 16.081223 Converged root to diff. -0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.746312761910360 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1940 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0634 % Double Excitation Contribution : 97.9366 % ||T1||/||T2|| : 0.1452 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.087975 | | 2 3 | 2 2 | 52 | | 0.048614 | | 3 2 | 1 2 | 31 | | -0.087975 | | 3 2 | 2 2 | 32 | | 0.048614 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 14 9 1 2 | 72 80 | 7972 | -0.921580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9325 Printed all single excitations greater than 0.028729 Printed all double excitations greater than 0.197926 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5430 % Double Excitation Contribution : 6.4570 % ||T1||/||T2|| : 3.8062 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.672543 | | 3 2 | 1 2 | 31 | | 0.672543 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 14 9 1 2 | 72 80 | 7972 | -0.096352 | | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.057552 | | 2 1 3 1 | 5 11 2 4 | 55 74 | 14435 | -0.059423 | | 4 2 1 2 | 3 8 4 2 | 15 123 | 17335 | -0.059423 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.057552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.193435 Printed all double excitations greater than 0.050821 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.558370 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.560088 15.240773 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.560088 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.559999 15.238356 Converged root to diff. 0.000089 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.777287540483655 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2662 % Double Excitation Contribution : 97.7338 % ||T1||/||T2|| : 0.1523 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.093302 | | 2 3 | 2 2 | 52 | | 0.049033 | | 3 2 | 1 2 | 31 | | -0.093302 | | 3 2 | 2 2 | 32 | | 0.049033 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 14 9 1 2 | 72 80 | 7972 | -0.920017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9320 Printed all single excitations greater than 0.030108 Printed all double excitations greater than 0.197721 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37460 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= 0.620191 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5053319478 13.7507817860 2 0.5719556346 15.5637045245 3 0.5938336381 16.1590352843 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.831954886460153 @@ 4 2 -459.765331199675813 @@ 4 3 -459.743453196145140 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7046 % Double Excitation Contribution (+/-): 0.2888 % / 98.0066 % ||T1||/||T2|| : 0.1317 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.066941 | | 2 3 | 2 2 | 52 | | -0.059930 | | 3 2 | 1 2 | 31 | | -0.066941 | | 3 2 | 2 2 | 32 | | 0.059930 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 14 9 1 2 | 72 80 | (-) 7972 | -0.924336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9330 Printed all single excitations greater than 0.026112 Printed all double excitations greater than 0.198288 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6324 % Double Excitation Contribution (+/-): 0.2477 % / 1.1199 % ||T1||/||T2|| : 8.4924 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.685122 | | 3 2 | 1 2 | 31 | | 0.685122 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 5 11 2 4 | 55 74 | (-) 14435 | 0.030356 | | 4 2 1 2 | 3 8 4 2 | 15 123 | (-) 17335 | 0.030356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.198628 Printed all double excitations greater than 0.023389 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3141 % Double Excitation Contribution (+/-): 0.2810 % / 1.4049 % ||T1||/||T2|| : 7.6365 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.687285 | | 3 2 | 1 2 | 31 | | 0.687285 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.028126 | | 2 1 3 1 | 5 11 2 4 | 55 74 | (-) 14435 | 0.030843 | | 4 2 1 2 | 3 8 4 2 | 15 123 | (-) 17335 | -0.030843 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.028126 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.198307 Printed all double excitations greater than 0.025968 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= 0.593834 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.506844 13.791932 2 0.571973 15.564175 3 0.593861 16.159781 Converged root to diff. -0.000027 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.743425798083649 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7655 % Double Excitation Contribution (+/-): 0.2902 % / 97.9443 % ||T1||/||T2|| : 0.1341 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.068717 | | 2 3 | 2 2 | 52 | | -0.060420 | | 3 2 | 1 2 | 31 | | -0.068717 | | 3 2 | 2 2 | 32 | | 0.060420 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 14 9 1 2 | 72 80 | (-) 7972 | -0.923582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9326 Printed all single excitations greater than 0.026575 Printed all double excitations greater than 0.198227 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5642 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6349 % Double Excitation Contribution (+/-): 0.2470 % / 1.1180 % ||T1||/||T2|| : 8.5004 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.685129 | | 3 2 | 1 2 | 31 | | 0.685129 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 5 11 2 4 | 55 74 | (-) 14435 | 0.030307 | | 4 2 1 2 | 3 8 4 2 | 15 123 | (-) 17335 | 0.030307 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.198630 Printed all double excitations greater than 0.023367 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3166 % Double Excitation Contribution (+/-): 0.2803 % / 1.4031 % ||T1||/||T2|| : 7.6422 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.687282 | | 3 2 | 1 2 | 31 | | 0.687282 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.028095 | | 2 1 3 1 | 5 11 2 4 | 55 74 | (-) 14435 | 0.030791 | | 4 2 1 2 | 3 8 4 2 | 15 123 | (-) 17335 | -0.030791 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.028095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.198309 Printed all double excitations greater than 0.025949 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= 0.571973 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.508064 13.825128 2 0.571994 15.564748 Converged root to diff. -0.000021 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.765292840649693 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8178 % Double Excitation Contribution (+/-): 0.2912 % / 97.8910 % ||T1||/||T2|| : 0.1361 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.070080 | | 2 3 | 2 2 | 52 | | -0.060979 | | 3 2 | 1 2 | 31 | | -0.070080 | | 3 2 | 2 2 | 32 | | 0.060979 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 14 9 1 2 | 72 80 | (-) 7972 | -0.922967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9323 Printed all single excitations greater than 0.026965 Printed all double excitations greater than 0.198174 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6384 % Double Excitation Contribution (+/-): 0.2463 % / 1.1153 % ||T1||/||T2|| : 8.5114 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.685140 | | 3 2 | 1 2 | 31 | | 0.685140 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 5 11 2 4 | 55 74 | (-) 14435 | 0.030214 | | 4 2 1 2 | 3 8 4 2 | 15 123 | (-) 17335 | 0.030214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.198634 Printed all double excitations greater than 0.023337 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.508064 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.511459 13.917518 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.511459 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.511286 13.912807 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.511286 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.511295 13.913044 Converged root to diff. -0.000009 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.825991862370017 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9733 % Double Excitation Contribution (+/-): 0.2941 % / 97.7326 % ||T1||/||T2|| : 0.1419 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.074387 | | 2 3 | 2 2 | 52 | | -0.062148 | | 3 2 | 1 2 | 31 | | -0.074387 | | 3 2 | 2 2 | 32 | | 0.062148 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 14 9 1 2 | 72 80 | (-) 7972 | -0.921262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9314 Printed all single excitations greater than 0.028095 Printed all double excitations greater than 0.198017 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -460.0569675039 Total MP2 energy: -460.3072300136 Total CC2 energy: -460.3085643553 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3671106 | 9.98959 | 80571.465 | 97.06 | | ^1A1 | 2 | 0.5978309 | 16.26781 | 131208.710 | 96.63 | | ^1A1 | 3 | 0.5978367 | 16.26796 | 131209.979 | 97.43 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2085998 | 5.67629 | 45782.354 | 99.52 | | ^3A1 | 2 | 0.5472685 | 14.89193 | 120111.558 | 99.29 | | ^3A1 | 3 | 0.5489367 | 14.93733 | 120477.669 | 99.39 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1908242 | 5.19259 | 41881.065 | 95.51 | | ^1B1 | 2 | 0.4800101 | 13.06174 | 105350.040 | 95.32 | | ^1B1 | 3 | 0.5462829 | 14.86511 | 119895.231 | 96.64 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1706753 | 4.64431 | 37458.903 | 98.89 | | ^3B1 | 2 | 0.4638443 | 12.62184 | 101802.045 | 98.61 | | ^3B1 | 3 | 0.5293072 | 14.40318 | 116169.494 | 98.89 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1908242 | 5.19259 | 41881.065 | 95.51 | | ^1B2 | 2 | 0.4800101 | 13.06174 | 105350.040 | 95.32 | | ^1B2 | 3 | 0.5462829 | 14.86511 | 119895.231 | 96.64 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1706753 | 4.64431 | 37458.903 | 98.89 | | ^3B2 | 2 | 0.4638443 | 12.62184 | 101802.045 | 98.61 | | ^3B2 | 3 | 0.5293072 | 14.40318 | 116169.494 | 98.89 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5978360 | 16.26795 | 131209.839 | 97.02 | | ^1A2 | 2 | 0.5995003 | 16.31323 | 131575.105 | 97.14 | | ^1A2 | 3 | 0.6526934 | 17.76069 | 143249.633 | 97.21 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5773137 | 15.70951 | 126705.711 | 99.18 | | ^3A2 | 2 | 0.6015383 | 16.36869 | 132022.386 | 99.06 | | ^3A2 | 3 | 0.6256941 | 17.02600 | 137323.985 | 99.24 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.9414537443 2 ^1A1 -459.7107334796 3 ^1A1 -459.7107276981 1 ^3A1 -460.0999645992 2 ^3A1 -459.7612958259 3 ^3A1 -459.7596276998 1 ^1B1 -460.1177401821 2 ^1B1 -459.8285542487 3 ^1B1 -459.7622814806 1 ^3B1 -460.1378890312 2 ^3B1 -459.8447201037 3 ^3B1 -459.7792571914 1 ^1B2 -460.1177401821 2 ^1B2 -459.8285542487 3 ^1B2 -459.7622814806 1 ^3B2 -460.1378890312 2 ^3B2 -459.8447201037 3 ^3B2 -459.7792571914 1 ^1A2 -459.7107283357 2 ^1A2 -459.7090640589 3 ^1A2 -459.6558709956 1 ^3A2 -459.7312506512 2 ^3A2 -459.7070260991 3 ^3A2 -459.6828702350 Total SCF energy: -460.0569675039 Total RSTAR energy: -460.3085643553 Total CCSD energy: -460.3274168520 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3651074 | 9.93508 | 80131.806 | 94.84 | | ^1A1 | 2 | 0.5890866 | 16.02986 | 129289.559 | 84.60 | | ^1A1 | 3 | 0.5923501 | 16.11867 | 130005.822 | 95.99 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2082666 | 5.66722 | 45709.236 | 99.34 | | ^3A1 | 2 | 0.5452697 | 14.83754 | 119672.871 | 99.05 | | ^3A1 | 3 | 0.5467928 | 14.87899 | 120007.152 | 99.01 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1834553 | 4.99207 | 40263.785 | 91.40 | | ^1B1 | 2 | 0.4782211 | 13.01306 | 104957.391 | 93.38 | | ^1B1 | 3 | 0.5428139 | 14.77072 | 119133.872 | 95.32 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1664616 | 4.52965 | 36534.103 | 98.08 | | ^3B1 | 2 | 0.4621308 | 12.57522 | 101425.985 | 98.18 | | ^3B1 | 3 | 0.5270067 | 14.34058 | 115664.603 | 98.54 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1834553 | 4.99207 | 40263.785 | 91.40 | | ^1B2 | 2 | 0.4782211 | 13.01306 | 104957.391 | 93.38 | | ^1B2 | 3 | 0.5428139 | 14.77072 | 119133.872 | 95.32 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1664616 | 4.52965 | 36534.103 | 98.08 | | ^3B2 | 2 | 0.4621308 | 12.57522 | 101425.985 | 98.18 | | ^3B2 | 3 | 0.5270067 | 14.34058 | 115664.603 | 98.54 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5923502 | 16.11867 | 130005.845 | 95.38 | | ^1A2 | 2 | 0.5935505 | 16.15133 | 130269.272 | 95.61 | | ^1A2 | 3 | 0.6452344 | 17.55772 | 141612.581 | 95.35 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5734436 | 15.60420 | 125856.329 | 98.90 | | ^3A2 | 2 | 0.5947057 | 16.18276 | 130522.810 | 98.37 | | ^3A2 | 3 | 0.6201907 | 16.87625 | 136116.132 | 33.78 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.9623094754 2 ^1A1 -459.7383302702 3 ^1A1 -459.7350667389 1 ^3A1 -460.1191502467 2 ^3A1 -459.7821471256 3 ^3A1 -459.7806240302 1 ^1B1 -460.1439615492 2 ^1B1 -459.8491957852 3 ^1B1 -459.7846029852 1 ^3B1 -460.1609552279 2 ^3B1 -459.8652860562 3 ^3B1 -459.8004101412 1 ^1B2 -460.1439615492 2 ^1B2 -459.8491957852 3 ^1B2 -459.7846029852 1 ^3B2 -460.1609552279 2 ^3B2 -459.8652860562 3 ^3B2 -459.8004101412 1 ^1A2 -459.7350666315 2 ^1A2 -459.7338663703 3 ^1A2 -459.6821824496 1 ^3A2 -459.7539732188 2 ^3A2 -459.7327111658 3 ^3A2 -459.7072261140 Total SCF energy: -460.0569675039 Total RSTAR energy: -460.3274168520 Total CC3 energy: -460.3372868343 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3610438 | 9.82450 | 79239.954 | 93.83 | | ^1A1 | 2 | 0.5539193 | 15.07291 | 121571.225 | 42.04 | | ^1A1 | 3 | 0.5600129 | 15.23873 | 122908.615 | 3.95 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2095310 | 5.70163 | 45986.739 | 99.26 | | ^3A1 | 2 | 0.5442132 | 14.80879 | 119440.983 | 98.80 | | ^3A1 | 3 | 0.5455280 | 14.84457 | 119729.552 | 98.73 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1776351 | 4.83370 | 38986.400 | 89.17 | | ^1B1 | 2 | 0.4742001 | 12.90364 | 104074.895 | 91.03 | | ^1B1 | 3 | 0.5397499 | 14.68734 | 118461.402 | 92.90 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1625915 | 4.42434 | 35684.704 | 97.58 | | ^3B1 | 2 | 0.4588207 | 12.48515 | 100699.510 | 97.17 | | ^3B1 | 3 | 0.5209244 | 14.17507 | 114329.680 | 89.90 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1776351 | 4.83370 | 38986.400 | 89.17 | | ^1B2 | 2 | 0.4742001 | 12.90364 | 104074.895 | 91.03 | | ^1B2 | 3 | 0.5397499 | 14.68734 | 118461.402 | 92.90 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1625915 | 4.42434 | 35684.704 | 97.58 | | ^3B2 | 2 | 0.4588207 | 12.48515 | 100699.510 | 97.17 | | ^3B2 | 3 | 0.5209244 | 14.17507 | 114329.680 | 89.90 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5599993 | 15.23836 | 122905.637 | 2.27 | | ^1A2 | 2 | 0.5909741 | 16.08122 | 129703.815 | 93.54 | | ^1A2 | 3 | 0.5916438 | 16.09945 | 129850.811 | 94.64 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5112950 | 13.91304 | 112216.274 | 1.97 | | ^3A2 | 2 | 0.5719940 | 15.56475 | 125538.170 | 98.64 | | ^3A2 | 3 | 0.5938610 | 16.15978 | 130337.431 | 98.32 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.9762430334 2 ^1A1 -459.7833675727 3 ^1A1 -459.7772739722 1 ^3A1 -460.1277558308 2 ^3A1 -459.7930736664 3 ^3A1 -459.7917588519 1 ^1B1 -460.1596517225 2 ^1B1 -459.8630867188 3 ^1B1 -459.7975369657 1 ^3B1 -460.1746953584 2 ^3B1 -459.8784661042 3 ^3B1 -459.8163624782 1 ^1B2 -460.1596517225 2 ^1B2 -459.8630867188 3 ^1B2 -459.7975369657 1 ^3B2 -460.1746953584 2 ^3B2 -459.8784661042 3 ^3B2 -459.8163624782 1 ^1A2 -459.7772875405 2 ^1A2 -459.7463127619 3 ^1A2 -459.7456430008 1 ^3A2 -459.8259918624 2 ^3A2 -459.7652928406 3 ^3A2 -459.7434257981 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 6491.949 1643.731 Date and time (Linux) : Thu Jan 16 10:28:44 2020 Host name : nazare094.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 1 hour 48 minutes 12 seconds Total wall time used in DALTON: 27 minutes 24 seconds Date and time (Linux) : Thu Jan 16 10:28:44 2020 Host name : nazare094.cluster