************************************************************************ *************** 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 08:14:56 2020 Host name : nazare094.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/HCl/DZ 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-pVDZ 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 1.700 ******************************************************************* *********** 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-pVDZ" 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-pVDZ" 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 0.04762259 Isotope 1 1 : 0.00000000 0.00000000 -1.65237741 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-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- H 1 1.0000 7 5 [4s1p|2s1p] Cl 1 17.0000 42 19 [12s8p1d|4s3p1d] ---------------------------------------------------------------------- total: 2 18.0000 49 24 ---------------------------------------------------------------------- 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 -1.6523774124 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0476225876 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 : 0.899601 0.000000 Max interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: Cl H 0.899601 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 0.792767 0.000000 1.000000 0.000000 IC 0.792767 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 637487.44 MHz ( 21.264292 cm-1) @ Nuclear repulsion energy : 10.000000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 13 5 5 1 Symmetry A1 ( 1) 1 H s 1 2 H s 2 3 H pz 5 4 Cl s 6 5 Cl s 7 6 Cl s 8 7 Cl s 9 8 Cl pz 12 9 Cl pz 15 10 Cl pz 18 11 Cl dxx 19 12 Cl dyy 22 13 Cl dzz 24 Symmetry B1 ( 2) 14 H px 3 15 Cl px 10 16 Cl px 13 17 Cl px 16 18 Cl dxz 21 Symmetry B2 ( 3) 19 H py 4 20 Cl py 11 21 Cl py 14 22 Cl py 17 23 Cl dyz 23 Symmetry A2 ( 4) 24 Cl dxy 20 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z -0.84279342 -2.14216707 -7.14550021 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 10804 ( 23.9% ) HERMIT - Megabytes written: 0.131 Total CPU time used in HERMIT: 0.07 seconds Total wall time used in HERMIT: 0.04 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 -104.884703 -10.702401 -8.074881 -2.594948 -0.673588 -0.256542 -0.222224 -0.052232 -0.014629 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 08:14:56 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 24 | 13 5 5 1 @ Number of basis functions 24 | 13 5 5 1 ** 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 -459.692328462 1.70D+00 -4.60D+02 5 2 2 0 Virial theorem: -V/T = 2.001288 @ MULPOP H 0.15; Cl -0.15; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -459.877595052 3.26D-01 -1.85D-01 5 2 2 0 Virial theorem: -V/T = 1.996787 @ MULPOP H -0.16; Cl 0.16; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -459.887588687 8.76D-02 -9.99D-03 5 2 2 0 Virial theorem: -V/T = 1.997547 @ MULPOP H -0.15; Cl 0.15; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -459.888443328 1.62D-02 -8.55D-04 5 2 2 0 Virial theorem: -V/T = 1.997391 @ MULPOP H -0.14; Cl 0.14; ----------------------------------------------------------------------------- @ 5 -459.888481484 1.58D-03 -3.82D-05 5 2 2 0 Virial theorem: -V/T = 1.997384 @ MULPOP H -0.13; Cl 0.13; ----------------------------------------------------------------------------- @ 6 -459.888481771 1.50D-04 -2.87D-07 5 2 2 0 Virial theorem: -V/T = 1.997389 @ MULPOP H -0.13; Cl 0.13; ----------------------------------------------------------------------------- @ 7 -459.888481773 3.29D-05 -2.07D-09 5 2 2 0 Virial theorem: -V/T = 1.997388 @ MULPOP H -0.13; Cl 0.13; ----------------------------------------------------------------------------- @ 8 -459.888481773 7.59D-06 -9.33D-11 5 2 2 0 Virial theorem: -V/T = 1.997388 @ MULPOP H -0.13; Cl 0.13; ----------------------------------------------------------------------------- @ 9 -459.888481773 8.78D-07 -8.98D-12 5 2 2 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -459.888481773397 8.78D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Number of electrons : 18 Orbital occupations : 5 2 2 0 Sym Hartree-Fock orbital energies 1 A1 -104.82336787 -10.56753154 -8.04083008 -1.22382047 -0.68707699 0.20966534 0.48574957 0.75052329 0.97223374 1.06960396 1.66311717 3.29977534 3.77260143 2 B1 -8.02864158 -0.48340057 0.73369127 0.87824258 1.96593224 3 B2 -8.02864158 -0.48340057 0.73369127 0.87824258 1.96593224 4 A2 0.97223374 E(LUMO) : 0.20966534 au (symmetry 1) - E(HOMO) : -0.48340057 au (symmetry 2) ------------------------------------------ gap : 0.69306591 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.024 0.006 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -459.888481773397 @ Nuclear repulsion: 10.000000000000 @ Electronic energy: -469.888481773397 @ Final gradient norm: 0.000000878089 Date and time (Linux) : Thu Jan 16 08:14:56 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 0.0001 0.0011 0.0065 -0.6544 0.6849 -0.0246 1.2710 2 H :s 0.0000 0.0017 -0.0040 0.3074 -0.2981 2.3881 -0.3438 3 H :pz 0.0000 0.0006 0.0017 -0.0768 0.0425 0.0080 -0.1537 4 Cl :s -1.0000 0.0000 -0.0001 0.0061 -0.0010 0.0294 0.0314 5 Cl :s -0.0001 1.0021 -0.0097 0.0483 -0.0131 0.1710 0.2016 6 Cl :s -0.0007 0.0122 0.0034 -0.7992 -0.4246 -0.0278 0.2450 7 Cl :s -0.0003 -0.0027 -0.0009 0.1128 -0.2127 -1.8485 -1.0189 8 Cl :pz 0.0001 -0.0095 -0.9995 -0.0427 0.0326 -0.0046 -0.0753 9 Cl :pz 0.0000 -0.0020 0.0002 0.1479 -0.7457 0.2036 -0.3610 10 Cl :pz 0.0000 0.0025 0.0015 -0.0868 0.1367 0.7826 1.3776 11 Cl :dxx 0.0003 -0.0030 -0.0009 0.0064 -0.0166 0.0378 -0.1021 12 Cl :dyy 0.0003 -0.0030 -0.0009 0.0064 -0.0166 0.0378 -0.1021 13 Cl :dzz 0.0002 -0.0025 -0.0003 -0.0062 0.0319 0.0295 0.2478 Orbital 8 9 10 11 12 13 1 H :s -0.0204 -0.0000 -0.0422 1.6673 -0.6844 6.8991 2 H :s -0.1455 -0.0000 -2.2239 -0.7048 -0.7319 -3.5008 3 H :pz 0.1521 0.0000 -0.2789 -0.7935 -0.4325 2.4208 4 Cl :s -0.1218 -0.0000 -0.1972 0.0970 -0.0029 -0.2492 5 Cl :s -0.7814 -0.0000 -1.2950 0.6378 0.6210 -1.5367 6 Cl :s -1.7726 0.0000 -3.0028 1.1566 3.6906 -2.5934 7 Cl :s 2.6795 0.0000 5.8201 -1.8943 1.4631 1.6201 8 Cl :pz -0.0961 -0.0000 0.0628 -0.1160 -0.1049 0.9504 9 Cl :pz -1.2084 -0.0000 0.8281 -0.1592 -0.3912 4.5018 10 Cl :pz 1.2507 -0.0000 -1.9107 0.8093 -0.3695 -1.9500 11 Cl :dxx -0.0550 -0.5000 -0.2858 0.3101 -1.1411 -0.0051 12 Cl :dyy -0.0550 0.5000 -0.2858 0.3101 -1.1411 -0.0051 13 Cl :dzz -0.3635 -0.0000 0.0031 -0.4451 -0.9354 -1.3821 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 1 H :px 0.0003 -0.0346 -0.1408 -0.2562 1.3494 2 Cl :px 1.0000 0.0025 -0.1759 0.0617 -0.1111 3 Cl :px -0.0016 -0.9701 -1.6887 0.5494 -0.6959 4 Cl :px -0.0001 -0.0168 2.0101 -0.4596 0.1483 5 Cl :dxz -0.0004 0.0213 0.1263 0.8153 0.9483 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 1 H :py 0.0003 -0.0346 -0.1408 -0.2562 1.3494 2 Cl :py 1.0000 0.0025 -0.1759 0.0617 -0.1111 3 Cl :py -0.0016 -0.9701 -1.6887 0.5494 -0.6959 4 Cl :py -0.0001 -0.0168 2.0101 -0.4596 0.1483 5 Cl :dyz -0.0004 0.0213 0.1263 0.8153 0.9483 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 1 Cl :dxy 1.0000 Total CPU time used in SIRIUS : 0.05 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Thu Jan 16 08:14:56 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 : 52 Number of t2 amplitudes : 2653 Total number of amplitudes in ccsd : 2705 Iter. 1: Coupled cluster MP2 energy : -460.0421081058531172 Iter. 1: Coupled cluster CC2 energy : -460.0421077633805567 Iter. 2: Coupled cluster CC2 energy : -460.0424644664123548 Iter. 3: Coupled cluster CC2 energy : -460.0424694958463760 Iter. 4: Coupled cluster CC2 energy : -460.0424657810335134 Iter. 5: Coupled cluster CC2 energy : -460.0424658630548151 Iter. 6: Coupled cluster CC2 energy : -460.0424659058847965 Iter. 7: Coupled cluster CC2 energy : -460.0424659032100863 CC2 energy converged to within 0.10D-07 is -460.042465903210 Final 2-norm of the CC vector function: 3.12522810D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -459.8884817734 Total MP2 energy: -460.0421081059 Total CC2 energy: -460.0424659032 +--------------------------------------------+ ! 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: 2705 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 44 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5969050648 16.2426130561 2 0.8149615888 22.1762329086 3 0.8523546379 23.1937495357 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.445560838373808 @@ 1 2 -459.227504314430973 @@ 1 3 -459.190111265285339 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2169 % Double Excitation Contribution : 2.7831 % ||T1||/||T2|| : 5.9102 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 | 33 | | 0.980931 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | -0.039264 | | 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | 0.065786 | | 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | -0.038064 | | 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | 0.045256 | | 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.043232 | | 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | -0.038064 | | 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | 0.045256 | | 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.043232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.197197 Printed all double excitations greater than 0.033365 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.1762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8925 % Double Excitation Contribution : 2.1075 % ||T1||/||T2|| : 6.8154 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 | 34 | | 0.906897 | | 2 2 | 2 2 | 45 | | -0.211247 | | 3 3 | 2 2 | 51 | | -0.211249 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 4 | 34 26 | 587 | -0.032782 | | 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | 0.044429 | | 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | -0.037896 | | 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | -0.037896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.197881 Printed all double excitations greater than 0.029035 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7324 % Double Excitation Contribution : 1.2676 % ||T1||/||T2|| : 8.8256 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 | 44 | | 0.700368 | | 3 3 | 1 2 | 50 | | -0.700367 | +-----------------------------------------------------------------------------+ | 4 2 3 1 | 1 1 2 4 | 33 10 | 1916 | -0.026224 | | 4 3 2 1 | 1 1 2 4 | 17 10 | 2085 | 0.026225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.198728 Printed all double excitations greater than 0.022517 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5358 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 44 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5692738803 15.4907302782 2 0.7151721535 19.4608242463 3 0.7659087107 20.8414361974 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.473192022887019 @@ 1 2 -459.327293749668058 @@ 1 3 -459.276557192480823 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2287 % Double Excitation Contribution (+/-): 0.2021 % / 0.5692 % ||T1||/||T2|| : 11.3422 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 | 33 | | 0.966950 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.018316 | | 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | 0.024422 | | 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.018231 | | 2 1 2 1 | 1 1 2 5 | 44 33 | (+) 979 | 0.019143 | | 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | 0.021198 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.019771 | | 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.018231 | | 3 1 3 1 | 1 1 2 5 | 50 33 | (+) 1258 | 0.019143 | | 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | 0.021198 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.019771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.199227 Printed all double excitations greater than 0.017565 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5450 % Double Excitation Contribution (+/-): 0.0999 % / 0.3551 % ||T1||/||T2|| : 14.7918 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 | 34 | | 0.922865 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | -0.015594 | | 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | 0.014016 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | -0.017281 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | -0.017281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9234 Printed all single excitations greater than 0.199545 Printed all double excitations greater than 0.013490 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7535 % Double Excitation Contribution (+/-): 0.0818 % / 0.1647 % ||T1||/||T2|| : 20.1152 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 35 | | 0.209881 | | 2 2 | 1 2 | 44 | | 0.665799 | | 3 3 | 1 2 | 50 | | 0.665794 | +-----------------------------------------------------------------------------+ | 1 2 2 1 | 4 1 2 4 | 27 10 | (-) 1739 | 0.010551 | | 4 2 3 1 | 1 1 2 4 | 33 10 | (-) 1916 | -0.010552 | | 4 1 3 2 | 1 4 2 2 | 33 27 | (+) 1933 | 0.010012 | | 4 3 2 1 | 1 1 2 4 | 17 10 | (-) 2085 | -0.010552 | | 1 3 3 1 | 4 1 2 4 | 29 10 | (-) 2355 | -0.010552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.199753 Printed all double excitations greater than 0.009930 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2310 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4102104306 11.1623936352 2 0.6178941397 16.8137548362 3 0.8520771271 23.1861980808 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.632255472565078 @@ 2 2 -459.424571763518600 @@ 2 3 -459.190388776156851 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9214 % Double Excitation Contribution : 2.0786 % ||T1||/||T2|| : 6.8636 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 | 24 | | 0.984719 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | 0.040100 | | 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | 0.052959 | | 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | -0.031672 | | 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | 0.044376 | | 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.035711 | | 1 2 2 2 | 1 2 2 1 | 24 42 | 1377 | 0.030031 | | 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | -0.030031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.197910 Printed all double excitations greater than 0.028835 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4564 % Double Excitation Contribution : 1.5436 % ||T1||/||T2|| : 7.9865 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 | 25 | | 0.976779 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 6 3 3 | 9 22 | 702 | -0.026318 | | 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | 0.029530 | | 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | 0.044790 | | 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | 0.029411 | | 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | -0.029411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.198450 Printed all double excitations greater than 0.024848 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9537 % Double Excitation Contribution : 2.0463 % ||T1||/||T2|| : 6.9188 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 | 26 | | 0.980113 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.042776 | | 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | 0.037935 | | 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.030207 | | 1 2 2 2 | 8 1 2 1 | 31 41 | 1351 | 0.028675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.197943 Printed all double excitations greater than 0.028609 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4587 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3938045861 10.7159678952 2 0.5675941043 15.4450212477 3 0.8235464024 22.4098375708 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.648661317139386 @@ 2 2 -459.474871798900097 @@ 2 3 -459.218919500796119 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3565 % Double Excitation Contribution (+/-): 0.1807 % / 0.4628 % ||T1||/||T2|| : 12.4260 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 | 24 | | 0.982874 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | -0.019427 | | 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.025592 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | 0.019484 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | -0.021586 | | 2 2 1 2 | 1 1 5 1 | 13 41 | (+) 1333 | -0.016859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.199355 Printed all double excitations greater than 0.016043 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6269 % Double Excitation Contribution (+/-): 0.0832 % / 0.2900 % ||T1||/||T2|| : 16.3402 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 | 25 | | 0.972384 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | -0.012518 | | 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | -0.012820 | | 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | 0.014170 | | 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | -0.014170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.199627 Printed all double excitations greater than 0.012217 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.4098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4726 % Double Excitation Contribution (+/-): 0.1284 % / 0.3991 % ||T1||/||T2|| : 13.7333 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 | 26 | | 0.974083 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.021440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.199472 Printed all double excitations greater than 0.014525 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2310 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 Start vector guessed from diagonal ... selected element no. 28 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4102104306 11.1623936352 2 0.6178941397 16.8137548362 3 0.8520771271 23.1861980808 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.632255472565078 @@ 3 2 -459.424571763518600 @@ 3 3 -459.190388776156851 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9214 % Double Excitation Contribution : 2.0786 % ||T1||/||T2|| : 6.8636 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 | 26 | | 0.984719 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | -0.030031 | | 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.035711 | | 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | 0.040100 | | 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | 0.044376 | | 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | 0.052959 | | 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | -0.031672 | | 1 2 3 2 | 4 2 2 2 | 29 45 | 1481 | -0.030031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.197910 Printed all double excitations greater than 0.028835 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4564 % Double Excitation Contribution : 1.5436 % ||T1||/||T2|| : 7.9865 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 | 27 | | 0.976779 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 6 3 3 | 9 22 | 702 | -0.026318 | | 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | -0.029411 | | 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | 0.029530 | | 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | 0.044790 | | 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | -0.029411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.198450 Printed all double excitations greater than 0.024848 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9537 % Double Excitation Contribution : 2.0463 % ||T1||/||T2|| : 6.9188 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 | 28 | | 0.980113 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | 0.037935 | | 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.030207 | | 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | 0.042776 | | 1 2 3 2 | 5 1 2 2 | 30 44 | 1449 | 0.028675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.197943 Printed all double excitations greater than 0.028609 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4587 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 Start vector guessed from diagonal ... selected element no. 28 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3938045861 10.7159678952 2 0.5675941043 15.4450212477 3 0.8235464024 22.4098375708 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.648661317139386 @@ 3 2 -459.474871798900097 @@ 3 3 -459.218919500796119 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3565 % Double Excitation Contribution (+/-): 0.1807 % / 0.4628 % ||T1||/||T2|| : 12.4260 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 | 26 | | 0.982874 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | -0.019427 | | 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | -0.021586 | | 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.025592 | | 1 2 3 2 | 1 1 1 2 | 18 44 | (+) 1437 | -0.016859 | | 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | -0.019484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.199355 Printed all double excitations greater than 0.016043 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6269 % Double Excitation Contribution (+/-): 0.0832 % / 0.2900 % ||T1||/||T2|| : 16.3402 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 | 27 | | 0.972384 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | -0.012518 | | 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | -0.014170 | | 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | -0.012820 | | 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | -0.014170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.199627 Printed all double excitations greater than 0.012217 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.4098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4726 % Double Excitation Contribution (+/-): 0.1284 % / 0.3991 % ||T1||/||T2|| : 13.7333 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 | 28 | | 0.974083 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | -0.021440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.199472 Printed all double excitations greater than 0.014525 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1990 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8517037440 23.1760378121 2 0.8523546742 23.1937505216 3 0.9275435831 25.2397448107 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.190762159170163 @@ 4 2 -459.190111229055390 @@ 4 3 -459.114922320129267 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.1760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5873 % Double Excitation Contribution : 1.4127 % ||T1||/||T2|| : 8.3539 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 | 15 | | -0.698043 | | 3 2 | 1 2 | 9 | | 0.698044 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.026158 | | 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.026157 | | 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.026157 | | 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.026157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.198582 Printed all double excitations greater than 0.023771 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5805 % Double Excitation Contribution : 1.4195 % ||T1||/||T2|| : 8.3334 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 | 15 | | 0.699787 | | 3 2 | 1 2 | 9 | | 0.699870 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.026206 | | 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | -0.026202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.198575 Printed all double excitations greater than 0.023829 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.2397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6635 % Double Excitation Contribution : 1.3365 % ||T1||/||T2|| : 8.5919 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 | 16 | | 0.698500 | | 3 2 | 2 2 | 10 | | -0.698507 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 2 2 2 4 | 27 11 | 357 | -0.027514 | | 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | 0.027514 | | 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | -0.027514 | | 3 1 1 2 | 2 6 4 2 | 11 29 | 935 | -0.027514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.198659 Printed all double excitations greater than 0.023122 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3963 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8144958803 22.1635603372 2 0.8542910335 23.2464415408 3 0.8869785723 24.1359147156 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.227970022874615 @@ 4 2 -459.188174869668899 @@ 4 3 -459.155487330957897 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.1636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6296 % Double Excitation Contribution (+/-): 0.0908 % / 0.2796 % ||T1||/||T2|| : 16.4007 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 | 15 | | 0.701355 | | 3 2 | 1 2 | 9 | | 0.701354 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.012397 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.012397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.199629 Printed all double excitations greater than 0.012172 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.2464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5790 % Double Excitation Contribution (+/-): 0.0888 % / 0.3322 % ||T1||/||T2|| : 15.3795 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 | 15 | | 0.701956 | | 3 2 | 1 2 | 9 | | -0.701955 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 10 10 | (-) 307 | 0.010108 | | 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | 0.003448 | | 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | -0.009128 | | 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | 0.003448 | | 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | -0.003936 | | 3 2 1 1 | 1 1 4 5 | 10 13 | (+) 406 | -0.002851 | | 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | -0.005464 | | 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | -0.003936 | | 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | -0.006531 | | 3 2 1 1 | 3 1 5 5 | 15 13 | (-) 411 | -0.002603 | | 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | -0.005464 | | 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | -0.009128 | | 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | -0.006531 | | 3 2 1 1 | 1 3 5 5 | 13 15 | (-) 475 | -0.002603 | | 1 2 3 1 | 7 1 1 4 | 24 10 | (-) 321 | 0.004493 | | 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | 0.008181 | | 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | -0.002645 | | 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | 0.007575 | | 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | 0.004821 | | 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | 0.005565 | | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.007575 | | 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | 0.004084 | | 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | 0.005995 | | 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | -0.002971 | | 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | -0.005995 | | 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | -0.006143 | | 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | -0.004454 | | 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | 0.003310 | | 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | -0.005044 | | 1 2 3 1 | 8 2 2 5 | 33 14 | (-) 462 | -0.003310 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | -0.005565 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.007575 | | 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | -0.005995 | | 3 1 1 2 | 2 2 5 1 | 14 17 | (-) 542 | -0.003310 | | 3 1 1 2 | 1 3 4 2 | 10 26 | (-) 835 | 0.004493 | | 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.006143 | | 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | 0.008181 | | 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.004084 | | 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | -0.002645 | | 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | -0.004454 | | 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | -0.007575 | | 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | -0.005995 | | 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | -0.003310 | | 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | 0.004821 | | 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | -0.005044 | | 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | -0.002971 | | 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | -0.005369 | | 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | -0.004306 | | 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | 0.005254 | | 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | -0.004926 | | 1 1 3 2 | 8 2 2 1 | 33 17 | (-) 561 | -0.009555 | | 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.008760 | | 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | -0.005006 | | 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | 0.005369 | | 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | -0.005369 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | 0.010835 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | 0.008761 | | 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | 0.007408 | | 1 1 3 2 | 4 4 2 2 | 29 27 | (-) 887 | -0.003190 | | 1 1 3 2 | 7 5 1 2 | 24 28 | (+) 915 | -0.004506 | | 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | -0.005006 | | 1 1 3 2 | 8 5 1 2 | 25 28 | (+) 916 | -0.004656 | | 1 1 3 2 | 1 5 2 2 | 26 28 | (-) 917 | -0.005088 | | 1 1 3 2 | 2 5 2 2 | 27 28 | (-) 918 | 0.004305 | | 1 1 3 2 | 3 5 2 2 | 28 28 | (-) 919 | -0.003933 | | 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | -0.004305 | | 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | -0.005369 | | 1 1 3 2 | 1 6 2 2 | 26 29 | (-) 950 | -0.004306 | | 1 1 3 2 | 2 6 2 2 | 27 29 | (-) 951 | 0.009555 | | 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | -0.004926 | | 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | -0.005254 | | 1 1 3 2 | 8 7 1 2 | 25 30 | (+) 982 | -0.007450 | | 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | 0.007408 | | 1 1 3 2 | 1 7 2 2 | 26 30 | (+) 983 | 0.002645 | | 1 1 3 2 | 1 7 2 2 | 26 30 | (-) 983 | -0.003933 | | 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | 0.004926 | | 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | -0.004926 | | 1 1 3 2 | 8 8 1 2 | 25 31 | (-) 1015 | -0.003190 | | 4 1 1 1 | 1 5 2 2 | 2 13 | (-) 1295 | 0.007597 | | 4 1 1 1 | 1 8 3 2 | 3 16 | (-) 1347 | 0.005123 | | 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | -0.003658 | | 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | 0.005565 | | 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | 0.007597 | | 4 1 1 1 | 1 3 3 4 | 3 27 | (+) 1534 | -0.003222 | | 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | 0.010545 | | 4 1 1 1 | 1 4 2 4 | 2 28 | (-) 1550 | -0.002779 | | 4 1 1 1 | 1 6 1 4 | 1 30 | (-) 1583 | 0.002711 | | 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | -0.003676 | | 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | -0.004936 | | 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | 0.005305 | | 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | 0.005123 | | 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | 0.003698 | | 3 1 2 1 | 3 4 1 4 | 8 28 | (-) 1556 | -0.003315 | | 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | 0.005485 | | 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | 0.005217 | | 3 1 2 1 | 1 6 2 4 | 9 30 | (-) 1591 | -0.003384 | | 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | -0.006735 | | 3 1 2 1 | 1 2 2 5 | 9 34 | (-) 1659 | -0.003816 | | 2 1 3 1 | 2 4 1 2 | 13 12 | (-) 1289 | -0.007597 | | 2 1 3 1 | 3 7 1 2 | 14 15 | (-) 1341 | -0.005123 | | 2 1 3 1 | 2 2 2 4 | 16 26 | (+) 1530 | -0.002750 | | 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | 0.004408 | | 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | 0.005424 | | 4 2 1 2 | 1 2 5 2 | 5 45 | (+) 1842 | 0.002750 | | 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | -0.004408 | | 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | 0.003658 | | 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | 0.005565 | | 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | 0.007597 | | 3 2 2 2 | 1 2 2 2 | 9 45 | (+) 1846 | 0.003222 | | 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | -0.003698 | | 3 2 2 2 | 3 3 1 2 | 8 46 | (-) 1862 | 0.003315 | | 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | 0.004936 | | 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | -0.005305 | | 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | 0.005123 | | 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | -0.010545 | | 2 2 3 2 | 3 3 1 2 | 14 46 | (-) 1868 | 0.002779 | | 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | -0.005424 | | 3 3 2 3 | 2 2 1 1 | 7 48 | (-) 1895 | -0.002711 | | 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | 0.006735 | | 3 3 2 3 | 1 3 2 2 | 9 52 | (-) 1965 | 0.003816 | | 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.005485 | | 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | -0.005217 | | 2 3 3 3 | 1 2 2 1 | 15 48 | (-) 1903 | 0.003384 | | 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | 0.003676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.199579 Printed all double excitations greater than 0.002595 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.1359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7163 % Double Excitation Contribution (+/-): 0.0610 % / 0.2227 % ||T1||/||T2|| : 18.7483 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 | 16 | | 0.698240 | | 3 2 | 2 2 | 10 | | 0.698242 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | 0.012975 | | 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | -0.012975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.199716 Printed all double excitations greater than 0.010652 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 52 Number of t2 amplitudes : 2653 Total number of amplitudes in ccsd : 2705 Iter. 1: Coupled cluster RSTAR energy : -460.0424659032100863 Iter. 1: Coupled cluster CCSD energy : -460.0540342865988350 Iter. 2: Coupled cluster CCSD energy : -460.0563827413416220 Iter. 3: Coupled cluster CCSD energy : -460.0564605705324652 Iter. 4: Coupled cluster CCSD energy : -460.0564586545717702 Iter. 5: Coupled cluster CCSD energy : -460.0564562863965534 Iter. 6: Coupled cluster CCSD energy : -460.0564570749466498 Iter. 7: Coupled cluster CCSD energy : -460.0564570486703815 Iter. 8: Coupled cluster CCSD energy : -460.0564570412464036 CCSD energy converged to within 0.10D-07 is -460.056457041246 Final 2-norm of the CC vector function: 6.11758431D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -459.8884817734 Total RSTAR energy: -460.0424659032 Total CCSD energy: -460.0564570412 +--------------------------------------------+ ! 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: 2705 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 0.5891544201 16.0317072857 2 0.8053814990 21.9155454053 3 0.8470401299 23.0491344147 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.467302621097417 @@ 1 2 -459.251075542229614 @@ 1 3 -459.209416911391827 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5974 % Double Excitation Contribution : 4.4026 % ||T1||/||T2|| : 4.6598 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 | 33 | | 0.972995 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | -0.045480 | | 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | 0.081293 | | 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | -0.042486 | | 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | 0.047819 | | 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.056295 | | 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | -0.042486 | | 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | 0.047819 | | 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.056295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.195548 Printed all double excitations greater than 0.041965 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9334 % Double Excitation Contribution : 4.0666 % ||T1||/||T2|| : 4.8570 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 | 34 | | 0.897461 | | 2 2 | 2 2 | 45 | | -0.206811 | | 3 3 | 2 2 | 51 | | -0.206811 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 4 | 34 26 | 587 | -0.040903 | | 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | 0.064436 | | 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | -0.044224 | | 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | -0.044224 | | 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | -0.043023 | | 1 1 2 2 | 4 2 2 2 | 27 25 | 1754 | 0.042479 | | 4 1 3 2 | 1 2 2 2 | 33 25 | 1931 | -0.042479 | | 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | -0.043023 | | 1 4 3 2 | 2 1 2 2 | 27 17 | 2307 | -0.042479 | | 1 1 3 3 | 4 2 2 2 | 29 27 | 2372 | -0.042479 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.195891 Printed all double excitations greater than 0.040331 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4605 % Double Excitation Contribution : 2.5395 % ||T1||/||T2|| : 6.1950 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 | 44 | | 0.696434 | | 3 3 | 1 2 | 50 | | -0.696434 | +-----------------------------------------------------------------------------+ | 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | -0.037382 | | 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | 0.037382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.197444 Printed all double excitations greater than 0.031871 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5358 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 0.5629091224 15.3175364043 2 0.7096600718 19.3108328711 3 0.7641408415 20.7933300298 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.493547918869979 @@ 1 2 -459.346796969486320 @@ 1 3 -459.292316199700679 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8660 % Double Excitation Contribution (+/-): 0.2072 % / 0.9268 % ||T1||/||T2|| : 9.3373 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 | 33 | | 0.966969 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | 0.030440 | | 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | 0.023471 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.026422 | | 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | 0.023471 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.026422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.198863 Printed all double excitations greater than 0.021298 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2291 % Double Excitation Contribution (+/-): 0.1090 % / 0.6619 % ||T1||/||T2|| : 11.3455 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 | 34 | | 0.928197 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | -0.020850 | | 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | 0.019342 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | -0.021913 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | -0.021913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9291 Printed all single excitations greater than 0.199228 Printed all double excitations greater than 0.017560 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6127 % Double Excitation Contribution (+/-): 0.1083 % / 0.2790 % ||T1||/||T2|| : 16.0373 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 35 | | 0.199707 | | 2 2 | 1 2 | 44 | | 0.669489 | | 3 3 | 1 2 | 50 | | 0.669488 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 50 44 | (+) 1269 | 0.012455 | | 1 2 2 1 | 4 1 2 4 | 27 10 | (-) 1739 | 0.013137 | | 4 2 3 1 | 1 1 2 4 | 33 10 | (-) 1916 | -0.013137 | | 4 3 2 1 | 1 1 2 4 | 17 10 | (-) 2085 | -0.013137 | | 1 3 3 1 | 4 1 2 4 | 29 10 | (-) 2355 | -0.013137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.199612 Printed all double excitations greater than 0.012447 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2310 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 0.4073364781 11.0841894086 2 0.6140723720 16.7097592484 3 0.8426060187 22.9284761135 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.649120563135455 @@ 2 2 -459.442384669201374 @@ 2 3 -459.213851022509971 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0806 % Double Excitation Contribution : 2.9194 % ||T1||/||T2|| : 5.7666 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 | 24 | | 0.980407 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | 0.041547 | | 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | 0.063956 | | 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | -0.036070 | | 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | 0.047861 | | 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.047486 | | 1 2 2 2 | 1 2 2 1 | 24 42 | 1377 | 0.035794 | | 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | -0.035794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.197059 Printed all double excitations greater than 0.034172 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4217 % Double Excitation Contribution : 2.5783 % ||T1||/||T2|| : 6.1470 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 | 25 | | 0.971880 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | 0.041366 | | 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | 0.061969 | | 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | 0.034916 | | 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | -0.034916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.197405 Printed all double excitations greater than 0.032114 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0530 % Double Excitation Contribution : 3.9470 % ||T1||/||T2|| : 4.9331 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 | 26 | | 0.970863 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.059594 | | 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | 0.054362 | | 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.044113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.196013 Printed all double excitations greater than 0.039734 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4587 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 0.3914767620 10.6526245805 2 0.5651755842 15.3792099690 3 0.8159907345 22.2042373884 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.664980279231372 @@ 2 2 -459.491281457002003 @@ 2 3 -459.240466306741382 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1724 % Double Excitation Contribution (+/-): 0.1777 % / 0.6500 % ||T1||/||T2|| : 10.9466 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 | 24 | | 0.982080 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | -0.020656 | | 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.030562 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | 0.019107 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | -0.023965 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.199171 Printed all double excitations greater than 0.018195 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4384 % Double Excitation Contribution (+/-): 0.0831 % / 0.4785 % ||T1||/||T2|| : 13.3059 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 | 25 | | 0.972006 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | -0.015809 | | 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | -0.017033 | | 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | 0.018174 | | 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | -0.018174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.199438 Printed all double excitations greater than 0.014989 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2042 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0491 % Double Excitation Contribution (+/-): 0.1430 % / 0.8079 % ||T1||/||T2|| : 10.2063 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 | 26 | | 0.973702 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.032458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.199047 Printed all double excitations greater than 0.019502 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2310 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 0.4073364781 11.0841894086 2 0.6140723720 16.7097592484 3 0.8426060187 22.9284761135 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.649120563135455 @@ 3 2 -459.442384669201374 @@ 3 3 -459.213851022510028 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0806 % Double Excitation Contribution : 2.9194 % ||T1||/||T2|| : 5.7666 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 | 26 | | 0.980407 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | -0.035794 | | 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.047486 | | 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | 0.041547 | | 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | 0.047861 | | 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | 0.063956 | | 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | -0.036070 | | 1 2 3 2 | 4 2 2 2 | 29 45 | 1481 | -0.035794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.197059 Printed all double excitations greater than 0.034172 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4217 % Double Excitation Contribution : 2.5783 % ||T1||/||T2|| : 6.1470 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 | 27 | | 0.971880 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | -0.034916 | | 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | 0.041366 | | 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | 0.061969 | | 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | -0.034916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.197405 Printed all double excitations greater than 0.032114 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0530 % Double Excitation Contribution : 3.9470 % ||T1||/||T2|| : 4.9331 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 | 28 | | 0.970863 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | 0.054362 | | 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.044113 | | 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | 0.059594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.196013 Printed all double excitations greater than 0.039734 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4587 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 0.3914767620 10.6526245805 2 0.5651755842 15.3792099690 3 0.8159907345 22.2042373884 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.664980279231372 @@ 3 2 -459.491281457002060 @@ 3 3 -459.240466306741439 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1724 % Double Excitation Contribution (+/-): 0.1777 % / 0.6500 % ||T1||/||T2|| : 10.9466 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 | 26 | | 0.982080 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | -0.020656 | | 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | -0.023965 | | 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.030562 | | 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | -0.019107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.199171 Printed all double excitations greater than 0.018195 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4384 % Double Excitation Contribution (+/-): 0.0831 % / 0.4785 % ||T1||/||T2|| : 13.3059 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 | 27 | | 0.972006 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | -0.015809 | | 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | -0.018174 | | 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | -0.017033 | | 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | -0.018174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.199438 Printed all double excitations greater than 0.014989 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2042 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0491 % Double Excitation Contribution (+/-): 0.1430 % / 0.8079 % ||T1||/||T2|| : 10.2063 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 | 28 | | 0.973702 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | -0.032458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.199047 Printed all double excitations greater than 0.019502 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1990 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 0.8452227036 22.9996797320 2 0.8470399667 23.0491299738 3 0.9220200527 25.0894419043 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.211234337596750 @@ 4 2 -459.209417074592352 @@ 4 3 -459.134436988508980 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.9997 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1742 % Double Excitation Contribution : 2.8258 % ||T1||/||T2|| : 5.8642 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 | 15 | | -0.693848 | | 3 2 | 1 2 | 9 | | 0.693848 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | -0.022403 | | 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | 0.012147 | | 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | -0.012147 | | 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | -0.019551 | | 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | -0.008442 | | 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | 0.022403 | | 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | 0.019551 | | 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | 0.008442 | | 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | 0.015980 | | 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.032280 | | 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.032280 | | 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.009104 | | 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | 0.019768 | | 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | -0.019768 | | 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.015954 | | 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | 0.011120 | | 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | 0.011743 | | 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.032280 | | 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | 0.019768 | | 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.015954 | | 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | -0.015980 | | 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | -0.009104 | | 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | -0.011120 | | 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.032280 | | 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | 0.019768 | | 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | -0.011743 | | 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | 0.032313 | | 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | 0.016403 | | 1 1 3 2 | 1 2 2 1 | 26 17 | 554 | 0.011306 | | 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | 0.026616 | | 1 1 3 2 | 4 2 2 1 | 29 17 | 557 | -0.007406 | | 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.014483 | | 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | 0.032313 | | 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | -0.032313 | | 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.014483 | | 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | 0.016403 | | 1 1 3 2 | 3 4 2 2 | 28 27 | 886 | -0.008142 | | 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | -0.016403 | | 1 1 3 2 | 2 5 2 2 | 27 28 | 918 | 0.011306 | | 1 1 3 2 | 8 5 2 2 | 33 28 | 924 | -0.011306 | | 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | 0.032313 | | 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | 0.016403 | | 1 1 3 2 | 1 6 2 2 | 26 29 | 950 | 0.011306 | | 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | 0.026616 | | 1 1 3 2 | 4 6 2 2 | 29 29 | 953 | -0.007406 | | 1 1 3 2 | 8 7 1 2 | 25 30 | 982 | 0.008142 | | 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | 0.026616 | | 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | -0.026616 | | 1 1 3 2 | 2 8 2 2 | 27 31 | 1017 | -0.007406 | | 1 1 3 2 | 8 8 2 2 | 33 31 | 1023 | 0.007406 | | 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | -0.023346 | | 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | -0.017454 | | 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | 0.023346 | | 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | 0.021616 | | 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.010766 | | 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.006900 | | 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | -0.014598 | | 4 1 1 1 | 1 2 3 5 | 3 34 | 1653 | -0.007006 | | 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | 0.007522 | | 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | 0.013043 | | 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | 0.017454 | | 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | 0.021616 | | 3 1 2 1 | 3 6 1 4 | 8 30 | 1590 | 0.006891 | | 3 1 2 1 | 1 6 2 4 | 9 30 | 1591 | -0.006833 | | 3 1 2 1 | 2 6 2 4 | 10 30 | 1592 | 0.006982 | | 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | -0.014598 | | 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | 0.023346 | | 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | 0.017454 | | 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | 0.023346 | | 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | -0.021616 | | 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | -0.007522 | | 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | -0.013043 | | 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | 0.017454 | | 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | -0.021616 | | 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | 0.010766 | | 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.006900 | | 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | 0.014598 | | 2 3 3 3 | 3 2 1 1 | 14 48 | 1902 | -0.006891 | | 2 3 3 3 | 1 2 2 1 | 15 48 | 1903 | 0.006833 | | 2 3 3 3 | 2 2 2 1 | 16 48 | 1904 | -0.006982 | | 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | 0.014598 | | 2 3 3 3 | 1 3 2 2 | 15 52 | 1971 | 0.007006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.197154 Printed all double excitations greater than 0.006724 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1532 % Double Excitation Contribution : 2.8468 % ||T1||/||T2|| : 5.8418 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 | 15 | | 0.695335 | | 3 2 | 1 2 | 9 | | 0.695335 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.037323 | | 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.037323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.197133 Printed all double excitations greater than 0.033745 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.0894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4854 % Double Excitation Contribution : 2.5146 % ||T1||/||T2|| : 6.2264 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 | 16 | | 0.695309 | | 3 2 | 2 2 | 10 | | -0.695310 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 2 2 2 4 | 27 11 | 357 | -0.034502 | | 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | 0.034502 | | 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | -0.034502 | | 3 1 1 2 | 2 6 4 2 | 11 29 | 935 | -0.034502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.197469 Printed all double excitations greater than 0.031715 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3963 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 0.8105601839 22.0564645898 2 0.8464777463 23.0338311806 3 0.8834637888 24.0402725923 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.245896857332809 @@ 4 2 -459.209979294914149 @@ 4 3 -459.172993252458411 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.0565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3702 % Double Excitation Contribution (+/-): 0.0967 % / 0.5331 % ||T1||/||T2|| : 12.5612 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 | 15 | | 0.700810 | | 3 2 | 1 2 | 9 | | 0.700810 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | 0.016163 | | 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | 0.016163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.199369 Printed all double excitations greater than 0.015872 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1158 % Double Excitation Contribution (+/-): 0.1300 % / 0.7542 % ||T1||/||T2|| : 10.5877 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 | 15 | | 0.701436 | | 3 2 | 1 2 | 9 | | -0.701436 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.021669 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | 0.021669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.199114 Printed all double excitations greater than 0.018806 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.0403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4855 % Double Excitation Contribution (+/-): 0.0679 % / 0.4466 % ||T1||/||T2|| : 13.9052 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 | 16 | | 0.698320 | | 3 2 | 2 2 | 10 | | 0.698320 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | 0.017874 | | 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | -0.017874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.199485 Printed all double excitations greater than 0.014346 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 52 Number of t2 amplitudes : 2653 Total number of amplitudes in ccsd : 2705 Iter. 1: Coupled cluster RSTAR energy : -460.0564570412464036 Iter. 1: Coupled cluster CC3 energy : -460.0585730279390191 Iter. 2: Coupled cluster CC3 energy : -460.0587047462582291 Iter. 3: Coupled cluster CC3 energy : -460.0587267309958861 Iter. 4: Coupled cluster CC3 energy : -460.0587265954391682 Iter. 5: Coupled cluster CC3 energy : -460.0587265767795770 Iter. 6: Coupled cluster CC3 energy : -460.0587265455195620 Iter. 7: Coupled cluster CC3 energy : -460.0587265250230189 Iter. 8: Coupled cluster CC3 energy : -460.0587265248999529 CC3 energy converged to within 0.10D-07 is -460.058726524900 Final 2-norm of the CC vector function: 7.13039994D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -459.8884817734 Total RSTAR energy: -460.0564570412 Total CC3 energy: -460.0587265249 +--------------------------------------------+ ! 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: 2705 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= 0.847040 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5879560008 15.9990966353 2 0.8039515087 21.8766333907 3 0.8447456007 22.9866971004 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.470770524136356 @@ 1 2 -459.254775016154213 @@ 1 3 -459.213980924198836 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9989 % Double Excitation Contribution : 5.0011 % ||T1||/||T2|| : 4.3584 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 | 33 | | 0.969886 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | -0.048271 | | 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | 0.086409 | | 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | 0.052270 | | 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.060287 | | 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | 0.052270 | | 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.060287 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.194935 Printed all double excitations greater than 0.044726 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5772 % Double Excitation Contribution : 4.4228 % ||T1||/||T2|| : 4.6487 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 | 34 | | 0.894934 | | 2 2 | 2 2 | 45 | | -0.205921 | | 3 3 | 2 2 | 51 | | -0.205921 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 4 | 34 26 | 587 | -0.042323 | | 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | 0.067515 | | 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | -0.045794 | | 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | -0.045794 | | 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | -0.044709 | | 1 1 2 2 | 4 2 2 2 | 27 25 | 1754 | 0.044243 | | 4 1 3 2 | 1 2 2 2 | 33 25 | 1931 | -0.044243 | | 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | -0.044709 | | 1 4 3 2 | 2 1 2 2 | 27 17 | 2307 | -0.044243 | | 1 1 3 3 | 4 2 2 2 | 29 27 | 2372 | -0.044243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9529 Printed all single excitations greater than 0.195527 Printed all double excitations greater than 0.042061 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0271 % Double Excitation Contribution : 2.9729 % ||T1||/||T2|| : 5.7129 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 | 44 | | 0.694773 | | 3 3 | 1 2 | 50 | | -0.694773 | +-----------------------------------------------------------------------------+ | 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | -0.051549 | | 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | 0.051549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.197005 Printed all double excitations greater than 0.034484 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= 0.844746 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.587956 15.999106 2 0.803953 21.876669 3 0.844748 22.986751 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.213978933729322 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9989 % Double Excitation Contribution : 5.0011 % ||T1||/||T2|| : 4.3584 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 | 33 | | 0.969886 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | -0.048271 | | 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | 0.086409 | | 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | 0.052270 | | 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.060287 | | 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | 0.052270 | | 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.060287 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.194935 Printed all double excitations greater than 0.044726 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5772 % Double Excitation Contribution : 4.4228 % ||T1||/||T2|| : 4.6487 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 | 34 | | 0.894934 | | 2 2 | 2 2 | 45 | | -0.205921 | | 3 3 | 2 2 | 51 | | -0.205921 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 4 | 34 26 | 587 | -0.042323 | | 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | 0.067515 | | 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | -0.045794 | | 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | -0.045794 | | 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | -0.044709 | | 1 1 2 2 | 4 2 2 2 | 27 25 | 1754 | 0.044243 | | 4 1 3 2 | 1 2 2 2 | 33 25 | 1931 | -0.044243 | | 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | -0.044709 | | 1 4 3 2 | 2 1 2 2 | 27 17 | 2307 | -0.044243 | | 1 1 3 3 | 4 2 2 2 | 29 27 | 2372 | -0.044243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9529 Printed all single excitations greater than 0.195527 Printed all double excitations greater than 0.042061 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0271 % Double Excitation Contribution : 2.9729 % ||T1||/||T2|| : 5.7129 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 | 44 | | 0.694773 | | 3 3 | 1 2 | 50 | | -0.694773 | +-----------------------------------------------------------------------------+ | 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | -0.051549 | | 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | 0.051549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.197005 Printed all double excitations greater than 0.034484 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= 0.803953 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.587983 15.999820 2 0.803982 21.877458 Converged root to diff. -0.000029 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.254744711763919 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0073 % Double Excitation Contribution : 4.9927 % ||T1||/||T2|| : 4.3622 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 | 33 | | 0.969929 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | -0.048229 | | 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | 0.086334 | | 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | 0.052202 | | 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.060234 | | 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | 0.052202 | | 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.060234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.194943 Printed all double excitations greater than 0.044689 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5812 % Double Excitation Contribution : 4.4188 % ||T1||/||T2|| : 4.6509 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 | 34 | | 0.894955 | | 2 2 | 2 2 | 45 | | -0.205924 | | 3 3 | 2 2 | 51 | | -0.205924 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 4 | 34 26 | 587 | -0.042300 | | 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | 0.067483 | | 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | -0.045773 | | 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | -0.045773 | | 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | -0.044687 | | 1 1 2 2 | 4 2 2 2 | 27 25 | 1754 | 0.044226 | | 4 1 3 2 | 1 2 2 2 | 33 25 | 1931 | -0.044226 | | 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | -0.044687 | | 1 4 3 2 | 2 1 2 2 | 27 17 | 2307 | -0.044226 | | 1 1 3 3 | 4 2 2 2 | 29 27 | 2372 | -0.044226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9529 Printed all single excitations greater than 0.195531 Printed all double excitations greater than 0.042042 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.587983 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.588100 16.003024 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.588100 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.588100 16.003024 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.470626196849253 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0522 % Double Excitation Contribution : 4.9478 % ||T1||/||T2|| : 4.3830 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 | 33 | | 0.970160 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | -0.048033 | | 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | 0.086017 | | 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | 0.051869 | | 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.059959 | | 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | 0.051869 | | 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.059959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.194989 Printed all double excitations greater than 0.044487 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5358 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= 0.764141 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5620854580 15.2951233566 2 0.7087424049 19.2858618856 3 0.7626519990 20.7528165640 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.496641066896984 @@ 1 2 -459.349984119999590 @@ 1 3 -459.296074525875497 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7299 % Double Excitation Contribution (+/-): 0.2306 % / 1.0395 % ||T1||/||T2|| : 8.8165 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 | 33 | | 0.966193 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | 0.032383 | | 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | 0.025405 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.028231 | | 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | 0.025405 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.028231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.198726 Printed all double excitations greater than 0.022540 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2859 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1701 % Double Excitation Contribution (+/-): 0.1157 % / 0.7142 % ||T1||/||T2|| : 10.9317 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 | 34 | | 0.927116 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | -0.021595 | | 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | 0.020112 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | -0.022563 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | -0.022563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9281 Printed all single excitations greater than 0.199168 Printed all double excitations greater than 0.018219 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5909 % Double Excitation Contribution (+/-): 0.1133 % / 0.2958 % ||T1||/||T2|| : 15.6019 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 | 44 | | 0.669458 | | 3 3 | 1 2 | 50 | | 0.669458 | +-----------------------------------------------------------------------------+ | 1 2 2 1 | 4 1 2 4 | 27 10 | (-) 1739 | 0.013355 | | 4 2 3 1 | 1 1 2 4 | 33 10 | (-) 1916 | -0.013355 | | 4 3 2 1 | 1 1 2 4 | 17 10 | (-) 2085 | -0.013355 | | 1 3 3 1 | 4 1 2 4 | 29 10 | (-) 2355 | -0.013355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9471 Printed all single excitations greater than 0.199590 Printed all double excitations greater than 0.012793 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= 0.762652 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.562085 15.295104 2 0.708743 19.285868 3 0.762653 20.752836 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.296073829800378 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7299 % Double Excitation Contribution (+/-): 0.2306 % / 1.0395 % ||T1||/||T2|| : 8.8165 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 | 33 | | 0.966193 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | 0.032383 | | 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | 0.025405 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.028231 | | 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | 0.025405 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.028231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.198726 Printed all double excitations greater than 0.022540 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2859 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1701 % Double Excitation Contribution (+/-): 0.1157 % / 0.7142 % ||T1||/||T2|| : 10.9317 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 | 34 | | 0.927117 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | -0.021595 | | 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | 0.020112 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | -0.022563 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | -0.022563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9281 Printed all single excitations greater than 0.199168 Printed all double excitations greater than 0.018219 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5909 % Double Excitation Contribution (+/-): 0.1133 % / 0.2958 % ||T1||/||T2|| : 15.6019 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 | 44 | | 0.669458 | | 3 3 | 1 2 | 50 | | 0.669458 | +-----------------------------------------------------------------------------+ | 1 2 2 1 | 4 1 2 4 | 27 10 | (-) 1739 | 0.013355 | | 4 2 3 1 | 1 1 2 4 | 33 10 | (-) 1916 | -0.013355 | | 4 3 2 1 | 1 1 2 4 | 17 10 | (-) 2085 | -0.013355 | | 1 3 3 1 | 4 1 2 4 | 29 10 | (-) 2355 | -0.013355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9471 Printed all single excitations greater than 0.199590 Printed all double excitations greater than 0.012793 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= 0.708743 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.562106 15.295677 2 0.708771 19.286635 Converged root to diff. -0.000028 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.349955711545022 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7321 % Double Excitation Contribution (+/-): 0.2301 % / 1.0378 % ||T1||/||T2|| : 8.8244 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 | 33 | | 0.966209 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | 0.032354 | | 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | 0.025372 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.028206 | | 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | 0.025372 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.028206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.198728 Printed all double excitations greater than 0.022520 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1711 % Double Excitation Contribution (+/-): 0.1155 % / 0.7134 % ||T1||/||T2|| : 10.9381 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 | 34 | | 0.927123 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | -0.021584 | | 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | 0.020100 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | -0.022551 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | -0.022551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9281 Printed all single excitations greater than 0.199169 Printed all double excitations greater than 0.018209 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.562106 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.562169 15.297384 Converged root to diff. -0.000063 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.496557980522539 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7388 % Double Excitation Contribution (+/-): 0.2290 % / 1.0322 % ||T1||/||T2|| : 8.8482 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 | 33 | | 0.966250 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | 0.032266 | | 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | 0.025270 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.028122 | | 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | 0.025270 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.028122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.198735 Printed all double excitations greater than 0.022461 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2310 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= 0.842606 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4062399444 11.0543512078 2 0.6120566825 16.6549095461 3 0.8411570673 22.8890481387 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.652486580524226 @@ 2 2 -459.446669842388530 @@ 2 3 -459.217569457618765 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7637 % Double Excitation Contribution : 3.2363 % ||T1||/||T2|| : 5.4680 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 | 24 | | 0.978686 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | 0.044652 | | 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | 0.067617 | | 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | -0.038031 | | 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | 0.051638 | | 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.050792 | | 1 2 2 2 | 1 2 2 1 | 24 42 | 1377 | 0.036552 | | 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | -0.036552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.196737 Printed all double excitations greater than 0.035980 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2540 % Double Excitation Contribution : 2.7460 % ||T1||/||T2|| : 5.9512 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 | 25 | | 0.971115 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | 0.042675 | | 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | 0.064837 | | 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | 0.035449 | | 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | -0.035449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.197235 Printed all double excitations greater than 0.033142 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6541 % Double Excitation Contribution : 4.3459 % ||T1||/||T2|| : 4.6915 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 | 26 | | 0.968580 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.062809 | | 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | 0.056021 | | 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.044958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.195606 Printed all double excitations greater than 0.041694 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= 0.841157 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.406240 11.054364 2 0.612058 16.654943 3 0.841158 22.889068 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.217568730594053 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7637 % Double Excitation Contribution : 3.2363 % ||T1||/||T2|| : 5.4680 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 | 24 | | 0.978686 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | 0.044652 | | 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | 0.067617 | | 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | -0.038031 | | 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | 0.051638 | | 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.050792 | | 1 2 2 2 | 1 2 2 1 | 24 42 | 1377 | 0.036552 | | 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | -0.036552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.196737 Printed all double excitations greater than 0.035980 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2540 % Double Excitation Contribution : 2.7460 % ||T1||/||T2|| : 5.9512 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 | 25 | | 0.971115 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | 0.042675 | | 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | 0.064837 | | 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | 0.035449 | | 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | -0.035449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.197235 Printed all double excitations greater than 0.033142 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6541 % Double Excitation Contribution : 4.3459 % ||T1||/||T2|| : 4.6915 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 | 26 | | 0.968580 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.062809 | | 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | 0.056021 | | 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.044958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.195606 Printed all double excitations greater than 0.041694 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= 0.612058 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.406359 11.057587 2 0.612253 16.660252 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= 0.612253 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.406359 11.057585 2 0.612253 16.660248 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.446473643771242 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7882 % Double Excitation Contribution : 3.2118 % ||T1||/||T2|| : 5.4896 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 | 24 | | 0.978817 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | 0.044439 | | 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | 0.067318 | | 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | -0.037891 | | 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | 0.051324 | | 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.050542 | | 1 2 2 2 | 1 2 2 1 | 24 42 | 1377 | 0.036495 | | 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | -0.036495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.196762 Printed all double excitations greater than 0.035843 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2655 % Double Excitation Contribution : 2.7345 % ||T1||/||T2|| : 5.9641 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 | 25 | | 0.971171 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | 0.042592 | | 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | 0.064655 | | 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | 0.035414 | | 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | -0.035414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.197247 Printed all double excitations greater than 0.033072 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.406359 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.406456 11.060225 Converged root to diff. -0.000097 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -459.652270727793166 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8070 % Double Excitation Contribution : 3.1930 % ||T1||/||T2|| : 5.5062 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 | 24 | | 0.978917 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | 0.044277 | | 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | 0.067088 | | 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | -0.037790 | | 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | 0.051085 | | 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.050346 | | 1 2 2 2 | 1 2 2 1 | 24 42 | 1377 | 0.036448 | | 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | -0.036448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.196781 Printed all double excitations greater than 0.035738 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4587 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= 0.815991 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3905615666 10.6277208461 2 0.5636263079 15.3370520156 3 0.8148163299 22.1722802148 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.668164958312559 @@ 2 2 -459.495100216982394 @@ 2 3 -459.243910194951525 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0823 % Double Excitation Contribution (+/-): 0.1977 % / 0.7201 % ||T1||/||T2|| : 10.3905 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 | 24 | | 0.981448 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | -0.022200 | | 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.032399 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | 0.020760 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | -0.025823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.199080 Printed all double excitations greater than 0.019160 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4009 % Double Excitation Contribution (+/-): 0.0885 % / 0.5105 % ||T1||/||T2|| : 12.8811 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 | 25 | | 0.972001 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | -0.016078 | | 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | -0.017683 | | 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | 0.018447 | | 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | -0.018447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.199400 Printed all double excitations greater than 0.015480 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.1723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9389 % Double Excitation Contribution (+/-): 0.1541 % / 0.9070 % ||T1||/||T2|| : 9.6562 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 | 26 | | 0.972885 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.022263 | | 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | -0.022429 | | 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.034076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.198936 Printed all double excitations greater than 0.020602 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= 0.814816 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.390561 10.627716 2 0.563627 15.337069 3 0.814816 22.172282 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.243910124674301 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0823 % Double Excitation Contribution (+/-): 0.1977 % / 0.7201 % ||T1||/||T2|| : 10.3905 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 | 24 | | 0.981449 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | -0.022200 | | 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.032399 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | 0.020760 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | -0.025823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.199080 Printed all double excitations greater than 0.019160 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4009 % Double Excitation Contribution (+/-): 0.0885 % / 0.5105 % ||T1||/||T2|| : 12.8811 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 | 25 | | 0.972001 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | -0.016078 | | 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | -0.017683 | | 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | 0.018447 | | 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | -0.018447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.199400 Printed all double excitations greater than 0.015480 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.1723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9389 % Double Excitation Contribution (+/-): 0.1541 % / 0.9070 % ||T1||/||T2|| : 9.6562 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 | 26 | | 0.972885 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.022263 | | 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | -0.022429 | | 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.034076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.198936 Printed all double excitations greater than 0.020602 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= 0.563627 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.390677 10.630869 2 0.563811 15.342076 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= 0.563811 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.390677 10.630870 2 0.563811 15.342073 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 -459.494915691211645 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0897 % Double Excitation Contribution (+/-): 0.1960 % / 0.7142 % ||T1||/||T2|| : 10.4335 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 | 24 | | 0.981500 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | -0.022086 | | 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.032240 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | 0.020606 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | -0.025659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.199088 Printed all double excitations greater than 0.019082 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4039 % Double Excitation Contribution (+/-): 0.0881 % / 0.5081 % ||T1||/||T2|| : 12.9130 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 | 25 | | 0.972012 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | -0.016058 | | 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | -0.017636 | | 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | 0.018428 | | 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | -0.018428 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.199403 Printed all double excitations greater than 0.015442 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.390677 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.390751 10.632866 Converged root to diff. -0.000073 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -459.667975873826833 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0940 % Double Excitation Contribution (+/-): 0.1950 % / 0.7110 % ||T1||/||T2|| : 10.4583 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 | 24 | | 0.981531 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | -0.022019 | | 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.032154 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | 0.020526 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | -0.025573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.199092 Printed all double excitations greater than 0.019037 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2310 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= 0.842606 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4062399444 11.0543512078 2 0.6120566825 16.6549095461 3 0.8411570673 22.8890481387 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.652486580524226 @@ 3 2 -459.446669842388530 @@ 3 3 -459.217569457618765 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7637 % Double Excitation Contribution : 3.2363 % ||T1||/||T2|| : 5.4680 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 | 26 | | 0.978686 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | -0.036552 | | 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.050792 | | 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | 0.044652 | | 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | 0.051638 | | 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | 0.067617 | | 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | -0.038031 | | 1 2 3 2 | 4 2 2 2 | 29 45 | 1481 | -0.036552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.196737 Printed all double excitations greater than 0.035980 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2540 % Double Excitation Contribution : 2.7460 % ||T1||/||T2|| : 5.9512 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 | 27 | | 0.971115 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | -0.035449 | | 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | 0.042675 | | 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | 0.064837 | | 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | -0.035449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.197235 Printed all double excitations greater than 0.033142 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6541 % Double Excitation Contribution : 4.3459 % ||T1||/||T2|| : 4.6915 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 | 28 | | 0.968580 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | 0.056021 | | 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.044958 | | 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | 0.062809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.195606 Printed all double excitations greater than 0.041694 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= 0.841157 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.406240 11.054364 2 0.612058 16.654943 3 0.841158 22.889068 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.217568730594053 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7637 % Double Excitation Contribution : 3.2363 % ||T1||/||T2|| : 5.4680 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 | 26 | | 0.978686 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | -0.036552 | | 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.050792 | | 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | 0.044652 | | 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | 0.051638 | | 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | 0.067617 | | 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | -0.038031 | | 1 2 3 2 | 4 2 2 2 | 29 45 | 1481 | -0.036552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.196737 Printed all double excitations greater than 0.035980 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2540 % Double Excitation Contribution : 2.7460 % ||T1||/||T2|| : 5.9512 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 | 27 | | 0.971115 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | -0.035449 | | 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | 0.042675 | | 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | 0.064837 | | 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | -0.035449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.197235 Printed all double excitations greater than 0.033142 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6541 % Double Excitation Contribution : 4.3459 % ||T1||/||T2|| : 4.6915 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 | 28 | | 0.968580 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | 0.056021 | | 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.044958 | | 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | 0.062809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.195606 Printed all double excitations greater than 0.041694 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= 0.612058 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.406359 11.057587 2 0.612253 16.660252 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= 0.612253 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.406359 11.057585 2 0.612253 16.660248 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.446473643771242 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7882 % Double Excitation Contribution : 3.2118 % ||T1||/||T2|| : 5.4896 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 | 26 | | 0.978817 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | -0.036495 | | 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.050542 | | 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | 0.044439 | | 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | 0.051324 | | 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | 0.067318 | | 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | -0.037891 | | 1 2 3 2 | 4 2 2 2 | 29 45 | 1481 | -0.036495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.196762 Printed all double excitations greater than 0.035843 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2655 % Double Excitation Contribution : 2.7345 % ||T1||/||T2|| : 5.9641 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 | 27 | | 0.971171 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | -0.035414 | | 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | 0.042592 | | 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | 0.064655 | | 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | -0.035414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.197247 Printed all double excitations greater than 0.033072 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.406359 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.406456 11.060225 Converged root to diff. -0.000097 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -459.652270727793166 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8070 % Double Excitation Contribution : 3.1930 % ||T1||/||T2|| : 5.5062 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 | 26 | | 0.978917 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | -0.036448 | | 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.050346 | | 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | 0.044277 | | 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | 0.051085 | | 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | 0.067088 | | 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | -0.037790 | | 1 2 3 2 | 4 2 2 2 | 29 45 | 1481 | -0.036448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.196781 Printed all double excitations greater than 0.035738 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4587 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= 0.815991 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3905615666 10.6277208461 2 0.5636263079 15.3370520156 3 0.8148163299 22.1722802148 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.668164958312559 @@ 3 2 -459.495100216982394 @@ 3 3 -459.243910194951525 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0823 % Double Excitation Contribution (+/-): 0.1977 % / 0.7201 % ||T1||/||T2|| : 10.3905 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 | 26 | | 0.981448 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | -0.022200 | | 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | -0.025823 | | 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.032399 | | 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | -0.020760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.199080 Printed all double excitations greater than 0.019160 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4009 % Double Excitation Contribution (+/-): 0.0885 % / 0.5105 % ||T1||/||T2|| : 12.8811 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 | 27 | | 0.972001 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | -0.016078 | | 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | -0.018447 | | 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | -0.017683 | | 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | -0.018447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.199400 Printed all double excitations greater than 0.015480 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.1723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9389 % Double Excitation Contribution (+/-): 0.1541 % / 0.9070 % ||T1||/||T2|| : 9.6562 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 | 28 | | 0.972885 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.022263 | | 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.022429 | | 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | -0.034076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.198936 Printed all double excitations greater than 0.020602 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= 0.814816 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.390561 10.627716 2 0.563627 15.337069 3 0.814816 22.172282 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.243910124674301 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0823 % Double Excitation Contribution (+/-): 0.1977 % / 0.7201 % ||T1||/||T2|| : 10.3905 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 | 26 | | 0.981449 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | -0.022200 | | 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | -0.025823 | | 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.032399 | | 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | -0.020760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.199080 Printed all double excitations greater than 0.019160 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4009 % Double Excitation Contribution (+/-): 0.0885 % / 0.5105 % ||T1||/||T2|| : 12.8811 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 | 27 | | 0.972001 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | -0.016078 | | 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | -0.018447 | | 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | -0.017683 | | 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | -0.018447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.199400 Printed all double excitations greater than 0.015480 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.1723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9389 % Double Excitation Contribution (+/-): 0.1541 % / 0.9070 % ||T1||/||T2|| : 9.6562 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 | 28 | | 0.972885 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.022263 | | 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.022429 | | 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | -0.034076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.198936 Printed all double excitations greater than 0.020602 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= 0.563627 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.390677 10.630869 2 0.563811 15.342076 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= 0.563811 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.390677 10.630870 2 0.563811 15.342073 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 -459.494915691211645 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0897 % Double Excitation Contribution (+/-): 0.1960 % / 0.7142 % ||T1||/||T2|| : 10.4335 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 | 26 | | 0.981500 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | -0.022086 | | 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | -0.025659 | | 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.032240 | | 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | -0.020606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.199088 Printed all double excitations greater than 0.019082 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4039 % Double Excitation Contribution (+/-): 0.0881 % / 0.5081 % ||T1||/||T2|| : 12.9130 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 | 27 | | 0.972012 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | -0.016058 | | 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | -0.018428 | | 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | -0.017636 | | 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | -0.018428 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.199403 Printed all double excitations greater than 0.015442 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.390677 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.390751 10.632866 Converged root to diff. -0.000073 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -459.667975873826833 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0940 % Double Excitation Contribution (+/-): 0.1950 % / 0.7110 % ||T1||/||T2|| : 10.4583 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 | 26 | | 0.981531 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | -0.022019 | | 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | -0.025573 | | 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.032154 | | 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | -0.020526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.199092 Printed all double excitations greater than 0.019037 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1990 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= 0.922020 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8431109621 22.9422163221 2 0.8446735353 22.9847361023 3 0.9199958791 25.0343613384 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.215615562773337 @@ 4 2 -459.214052989551874 @@ 4 3 -459.138730645777173 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.9422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9964 % Double Excitation Contribution : 3.0036 % ||T1||/||T2|| : 5.6827 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 | 15 | | -0.693061 | | 3 2 | 1 2 | 9 | | 0.693061 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | -0.022803 | | 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | 0.012658 | | 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | -0.012658 | | 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | -0.020033 | | 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | -0.008396 | | 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | 0.022803 | | 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | 0.020033 | | 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | 0.008396 | | 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | 0.016430 | | 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.032800 | | 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.032800 | | 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.009510 | | 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | 0.020120 | | 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | -0.020120 | | 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.016312 | | 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | 0.011414 | | 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | 0.011899 | | 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.032800 | | 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | 0.020120 | | 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.016312 | | 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | -0.016430 | | 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | -0.009510 | | 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | -0.011414 | | 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.032800 | | 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | 0.020120 | | 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | -0.011899 | | 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | 0.033185 | | 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | 0.017638 | | 1 1 3 2 | 1 2 2 1 | 26 17 | 554 | 0.011273 | | 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | 0.027054 | | 1 1 3 2 | 4 2 2 1 | 29 17 | 557 | -0.007319 | | 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.018812 | | 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | 0.033185 | | 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | -0.033185 | | 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.018812 | | 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | 0.017638 | | 1 1 3 2 | 3 4 2 2 | 28 27 | 886 | -0.008751 | | 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | -0.017638 | | 1 1 3 2 | 2 5 2 2 | 27 28 | 918 | 0.011273 | | 1 1 3 2 | 8 5 2 2 | 33 28 | 924 | -0.011273 | | 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | 0.033185 | | 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | 0.017638 | | 1 1 3 2 | 1 6 2 2 | 26 29 | 950 | 0.011273 | | 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | 0.027054 | | 1 1 3 2 | 4 6 2 2 | 29 29 | 953 | -0.007319 | | 1 1 3 2 | 8 7 1 2 | 25 30 | 982 | 0.008751 | | 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | 0.027054 | | 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | -0.027054 | | 1 1 3 2 | 2 8 2 2 | 27 31 | 1017 | -0.007319 | | 1 1 3 2 | 8 8 2 2 | 33 31 | 1023 | 0.007319 | | 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | -0.024028 | | 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | -0.018072 | | 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | 0.024028 | | 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | 0.022246 | | 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.011033 | | 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.007291 | | 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | -0.015163 | | 4 1 1 1 | 1 2 3 5 | 3 34 | 1653 | -0.007151 | | 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | 0.007715 | | 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | 0.013490 | | 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | 0.018072 | | 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | 0.022246 | | 3 1 2 1 | 3 6 1 4 | 8 30 | 1590 | 0.007247 | | 3 1 2 1 | 1 6 2 4 | 9 30 | 1591 | -0.007334 | | 3 1 2 1 | 2 6 2 4 | 10 30 | 1592 | 0.007319 | | 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | -0.015163 | | 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | 0.024028 | | 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | 0.018072 | | 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | 0.024028 | | 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | -0.022246 | | 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | -0.007715 | | 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | -0.013490 | | 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | 0.018072 | | 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | -0.022246 | | 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | 0.011033 | | 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.007291 | | 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | 0.015163 | | 2 3 3 3 | 3 2 1 1 | 14 48 | 1902 | -0.007247 | | 2 3 3 3 | 1 2 2 1 | 15 48 | 1903 | 0.007334 | | 2 3 3 3 | 2 2 2 1 | 16 48 | 1904 | -0.007319 | | 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | 0.015163 | | 2 3 3 3 | 1 3 2 2 | 15 52 | 1971 | 0.007151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.196974 Printed all double excitations greater than 0.006932 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6937 % Double Excitation Contribution : 3.3063 % ||T1||/||T2|| : 5.4079 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 | 15 | | 0.693575 | | 3 2 | 1 2 | 9 | | 0.693575 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.051978 | | 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.051978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.196666 Printed all double excitations greater than 0.036366 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.0344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3752 % Double Excitation Contribution : 2.6248 % ||T1||/||T2|| : 6.0908 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 | 16 | | 0.694642 | | 3 2 | 2 2 | 10 | | -0.694643 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 2 2 2 4 | 27 11 | 357 | -0.035122 | | 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | 0.035122 | | 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | -0.035122 | | 3 1 1 2 | 2 6 4 2 | 11 29 | 935 | -0.035122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.197358 Printed all double excitations greater than 0.032402 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= 0.919996 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.843112 22.942257 2 0.844675 22.984787 3 0.919998 25.034406 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.138728998744512 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.9423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9964 % Double Excitation Contribution : 3.0036 % ||T1||/||T2|| : 5.6827 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 | 15 | | -0.693061 | | 3 2 | 1 2 | 9 | | 0.693061 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | -0.022803 | | 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | 0.012658 | | 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | -0.012658 | | 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | -0.020033 | | 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | -0.008396 | | 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | 0.022803 | | 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | 0.020033 | | 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | 0.008396 | | 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | 0.016430 | | 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.032800 | | 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.032800 | | 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.009510 | | 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | 0.020120 | | 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | -0.020120 | | 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.016312 | | 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | 0.011414 | | 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | 0.011899 | | 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.032800 | | 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | 0.020120 | | 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.016312 | | 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | -0.016430 | | 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | -0.009510 | | 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | -0.011414 | | 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.032800 | | 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | 0.020120 | | 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | -0.011899 | | 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | 0.033185 | | 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | 0.017638 | | 1 1 3 2 | 1 2 2 1 | 26 17 | 554 | 0.011273 | | 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | 0.027054 | | 1 1 3 2 | 4 2 2 1 | 29 17 | 557 | -0.007319 | | 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.018812 | | 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | 0.033185 | | 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | -0.033185 | | 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.018812 | | 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | 0.017638 | | 1 1 3 2 | 3 4 2 2 | 28 27 | 886 | -0.008751 | | 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | -0.017638 | | 1 1 3 2 | 2 5 2 2 | 27 28 | 918 | 0.011273 | | 1 1 3 2 | 8 5 2 2 | 33 28 | 924 | -0.011273 | | 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | 0.033185 | | 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | 0.017638 | | 1 1 3 2 | 1 6 2 2 | 26 29 | 950 | 0.011273 | | 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | 0.027054 | | 1 1 3 2 | 4 6 2 2 | 29 29 | 953 | -0.007319 | | 1 1 3 2 | 8 7 1 2 | 25 30 | 982 | 0.008751 | | 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | 0.027054 | | 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | -0.027054 | | 1 1 3 2 | 2 8 2 2 | 27 31 | 1017 | -0.007319 | | 1 1 3 2 | 8 8 2 2 | 33 31 | 1023 | 0.007319 | | 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | -0.024028 | | 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | -0.018072 | | 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | 0.024028 | | 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | 0.022246 | | 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.011033 | | 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.007291 | | 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | -0.015163 | | 4 1 1 1 | 1 2 3 5 | 3 34 | 1653 | -0.007151 | | 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | 0.007715 | | 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | 0.013490 | | 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | 0.018072 | | 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | 0.022246 | | 3 1 2 1 | 3 6 1 4 | 8 30 | 1590 | 0.007247 | | 3 1 2 1 | 1 6 2 4 | 9 30 | 1591 | -0.007334 | | 3 1 2 1 | 2 6 2 4 | 10 30 | 1592 | 0.007319 | | 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | -0.015163 | | 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | 0.024028 | | 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | 0.018072 | | 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | 0.024028 | | 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | -0.022246 | | 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | -0.007715 | | 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | -0.013490 | | 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | 0.018072 | | 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | -0.022246 | | 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | 0.011033 | | 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.007291 | | 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | 0.015163 | | 2 3 3 3 | 3 2 1 1 | 14 48 | 1902 | -0.007247 | | 2 3 3 3 | 1 2 2 1 | 15 48 | 1903 | 0.007334 | | 2 3 3 3 | 2 2 2 1 | 16 48 | 1904 | -0.007319 | | 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | 0.015163 | | 2 3 3 3 | 1 3 2 2 | 15 52 | 1971 | 0.007151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.196974 Printed all double excitations greater than 0.006932 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6937 % Double Excitation Contribution : 3.3063 % ||T1||/||T2|| : 5.4079 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 | 15 | | 0.693575 | | 3 2 | 1 2 | 9 | | 0.693575 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.051978 | | 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.051978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.196666 Printed all double excitations greater than 0.036366 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.0344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3752 % Double Excitation Contribution : 2.6248 % ||T1||/||T2|| : 6.0908 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 | 16 | | 0.694642 | | 3 2 | 2 2 | 10 | | -0.694643 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 2 2 2 4 | 27 11 | 357 | -0.035122 | | 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | 0.035122 | | 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | -0.035122 | | 3 1 1 2 | 2 6 4 2 | 11 29 | 935 | -0.035122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.197358 Printed all double excitations greater than 0.032402 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= 0.844675 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.843172 22.943876 2 0.844748 22.986762 Converged root to diff. -0.000073 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.213978551184653 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.9439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0010 % Double Excitation Contribution : 2.9990 % ||T1||/||T2|| : 5.6872 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 | 15 | | -0.693080 | | 3 2 | 1 2 | 9 | | 0.693080 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | -0.022796 | | 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | 0.012645 | | 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | -0.012645 | | 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | -0.020023 | | 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | -0.008394 | | 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | 0.022796 | | 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | 0.020023 | | 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | 0.008394 | | 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | 0.016422 | | 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.032790 | | 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.032790 | | 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.009500 | | 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | 0.020111 | | 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | -0.020111 | | 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.016316 | | 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | 0.011408 | | 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | 0.011897 | | 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.032790 | | 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | 0.020111 | | 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.016316 | | 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | -0.016422 | | 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | -0.009500 | | 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | -0.011408 | | 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.032790 | | 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | 0.020111 | | 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | -0.011897 | | 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | 0.033156 | | 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | 0.017614 | | 1 1 3 2 | 1 2 2 1 | 26 17 | 554 | 0.011275 | | 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | 0.027045 | | 1 1 3 2 | 4 2 2 1 | 29 17 | 557 | -0.007321 | | 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.018658 | | 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | 0.033156 | | 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | -0.033156 | | 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.018658 | | 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | 0.017614 | | 1 1 3 2 | 3 4 2 2 | 28 27 | 886 | -0.008735 | | 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | -0.017614 | | 1 1 3 2 | 2 5 2 2 | 27 28 | 918 | 0.011275 | | 1 1 3 2 | 8 5 2 2 | 33 28 | 924 | -0.011275 | | 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | 0.033156 | | 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | 0.017614 | | 1 1 3 2 | 1 6 2 2 | 26 29 | 950 | 0.011275 | | 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | 0.027045 | | 1 1 3 2 | 4 6 2 2 | 29 29 | 953 | -0.007321 | | 1 1 3 2 | 8 7 1 2 | 25 30 | 982 | 0.008735 | | 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | 0.027045 | | 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | -0.027045 | | 1 1 3 2 | 2 8 2 2 | 27 31 | 1017 | -0.007321 | | 1 1 3 2 | 8 8 2 2 | 33 31 | 1023 | 0.007321 | | 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | -0.024013 | | 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | -0.018061 | | 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | 0.024013 | | 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | 0.022232 | | 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.011029 | | 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.007285 | | 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | -0.015154 | | 4 1 1 1 | 1 2 3 5 | 3 34 | 1653 | -0.007149 | | 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | 0.007703 | | 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | 0.013481 | | 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | 0.018061 | | 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | 0.022232 | | 3 1 2 1 | 3 6 1 4 | 8 30 | 1590 | 0.007220 | | 3 1 2 1 | 1 6 2 4 | 9 30 | 1591 | -0.007331 | | 3 1 2 1 | 2 6 2 4 | 10 30 | 1592 | 0.007315 | | 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | -0.015154 | | 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | 0.024013 | | 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | 0.018061 | | 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | 0.024013 | | 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | -0.022232 | | 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | -0.007703 | | 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | -0.013481 | | 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | 0.018061 | | 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | -0.022232 | | 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | 0.011029 | | 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.007285 | | 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | 0.015154 | | 2 3 3 3 | 3 2 1 1 | 14 48 | 1902 | -0.007220 | | 2 3 3 3 | 1 2 2 1 | 15 48 | 1903 | 0.007331 | | 2 3 3 3 | 2 2 2 1 | 16 48 | 1904 | -0.007315 | | 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | 0.015154 | | 2 3 3 3 | 1 3 2 2 | 15 52 | 1971 | 0.007149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.196978 Printed all double excitations greater than 0.006927 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7106 % Double Excitation Contribution : 3.2894 % ||T1||/||T2|| : 5.4222 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 | 15 | | 0.693628 | | 3 2 | 1 2 | 9 | | 0.693628 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.051431 | | 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.051431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.196683 Printed all double excitations greater than 0.036274 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.843172 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.843173 22.943905 Converged root to diff. -0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.215553516995840 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.9439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0010 % Double Excitation Contribution : 2.9990 % ||T1||/||T2|| : 5.6872 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 | 15 | | -0.693080 | | 3 2 | 1 2 | 9 | | 0.693080 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | -0.022796 | | 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | 0.012645 | | 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | -0.012645 | | 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | -0.020023 | | 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | -0.008394 | | 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | 0.022796 | | 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | 0.020023 | | 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | 0.008394 | | 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | 0.016422 | | 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.032790 | | 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.032790 | | 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.009500 | | 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | 0.020111 | | 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | -0.020111 | | 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.016316 | | 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | 0.011408 | | 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | 0.011897 | | 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.032790 | | 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | 0.020111 | | 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.016316 | | 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | -0.016422 | | 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | -0.009500 | | 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | -0.011408 | | 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.032790 | | 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | 0.020111 | | 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | -0.011897 | | 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | 0.033156 | | 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | 0.017614 | | 1 1 3 2 | 1 2 2 1 | 26 17 | 554 | 0.011275 | | 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | 0.027045 | | 1 1 3 2 | 4 2 2 1 | 29 17 | 557 | -0.007321 | | 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.018658 | | 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | 0.033156 | | 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | -0.033156 | | 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.018658 | | 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | 0.017614 | | 1 1 3 2 | 3 4 2 2 | 28 27 | 886 | -0.008735 | | 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | -0.017614 | | 1 1 3 2 | 2 5 2 2 | 27 28 | 918 | 0.011275 | | 1 1 3 2 | 8 5 2 2 | 33 28 | 924 | -0.011275 | | 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | 0.033156 | | 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | 0.017614 | | 1 1 3 2 | 1 6 2 2 | 26 29 | 950 | 0.011275 | | 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | 0.027045 | | 1 1 3 2 | 4 6 2 2 | 29 29 | 953 | -0.007321 | | 1 1 3 2 | 8 7 1 2 | 25 30 | 982 | 0.008735 | | 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | 0.027045 | | 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | -0.027045 | | 1 1 3 2 | 2 8 2 2 | 27 31 | 1017 | -0.007321 | | 1 1 3 2 | 8 8 2 2 | 33 31 | 1023 | 0.007321 | | 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | -0.024013 | | 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | -0.018061 | | 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | 0.024013 | | 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | 0.022232 | | 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.011029 | | 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.007285 | | 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | -0.015154 | | 4 1 1 1 | 1 2 3 5 | 3 34 | 1653 | -0.007149 | | 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | 0.007703 | | 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | 0.013481 | | 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | 0.018061 | | 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | 0.022232 | | 3 1 2 1 | 3 6 1 4 | 8 30 | 1590 | 0.007220 | | 3 1 2 1 | 1 6 2 4 | 9 30 | 1591 | -0.007331 | | 3 1 2 1 | 2 6 2 4 | 10 30 | 1592 | 0.007315 | | 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | -0.015154 | | 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | 0.024013 | | 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | 0.018061 | | 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | 0.024013 | | 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | -0.022232 | | 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | -0.007703 | | 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | -0.013481 | | 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | 0.018061 | | 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | -0.022232 | | 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | 0.011029 | | 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.007285 | | 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | 0.015154 | | 2 3 3 3 | 3 2 1 1 | 14 48 | 1902 | -0.007220 | | 2 3 3 3 | 1 2 2 1 | 15 48 | 1903 | 0.007331 | | 2 3 3 3 | 2 2 2 1 | 16 48 | 1904 | -0.007315 | | 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | 0.015154 | | 2 3 3 3 | 1 3 2 2 | 15 52 | 1971 | 0.007149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.196978 Printed all double excitations greater than 0.006927 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3963 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= 0.883464 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8084207438 21.9982474622 2 0.8443609954 22.9762314582 3 0.8816317920 23.9904214247 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.250305781123075 @@ 4 2 -459.214365529481938 @@ 4 3 -459.177094732868341 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.9982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3224 % Double Excitation Contribution (+/-): 0.0996 % / 0.5780 % ||T1||/||T2|| : 12.1068 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 | 15 | | 0.700538 | | 3 2 | 1 2 | 9 | | 0.700538 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | 0.017326 | | 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | 0.017326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.199321 Printed all double excitations greater than 0.016464 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9310 % Double Excitation Contribution (+/-): 0.1584 % / 0.9106 % ||T1||/||T2|| : 9.6200 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 | 15 | | 0.700573 | | 3 2 | 1 2 | 9 | | -0.700573 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.032000 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | 0.023582 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | 0.032000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.198928 Printed all double excitations greater than 0.020679 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.9904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4627 % Double Excitation Contribution (+/-): 0.0715 % / 0.4658 % ||T1||/||T2|| : 13.6062 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 | 16 | | 0.698068 | | 3 2 | 2 2 | 10 | | 0.698068 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | 0.018131 | | 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | -0.018131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.199462 Printed all double excitations greater than 0.014660 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= 0.881632 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.808422 21.998276 2 0.844362 22.976255 3 0.881633 23.990453 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.177093575519450 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.9983 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3224 % Double Excitation Contribution (+/-): 0.0996 % / 0.5780 % ||T1||/||T2|| : 12.1068 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 | 15 | | 0.700538 | | 3 2 | 1 2 | 9 | | 0.700538 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | 0.017326 | | 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | 0.017326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.199321 Printed all double excitations greater than 0.016464 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9310 % Double Excitation Contribution (+/-): 0.1584 % / 0.9106 % ||T1||/||T2|| : 9.6200 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 | 15 | | 0.700573 | | 3 2 | 1 2 | 9 | | -0.700573 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.032000 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | 0.023582 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | 0.032000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.198928 Printed all double excitations greater than 0.020679 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.9905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4627 % Double Excitation Contribution (+/-): 0.0715 % / 0.4658 % ||T1||/||T2|| : 13.6062 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 | 16 | | 0.698069 | | 3 2 | 2 2 | 10 | | 0.698069 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | 0.018131 | | 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | -0.018131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.199462 Printed all double excitations greater than 0.014660 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= 0.844362 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.808443 21.998854 2 0.844396 22.977192 Converged root to diff. -0.000034 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.214330216745907 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.9989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3224 % Double Excitation Contribution (+/-): 0.0996 % / 0.5780 % ||T1||/||T2|| : 12.1068 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 | 15 | | 0.700538 | | 3 2 | 1 2 | 9 | | 0.700538 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | 0.017326 | | 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | 0.017326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.199321 Printed all double excitations greater than 0.016464 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9346 % Double Excitation Contribution (+/-): 0.1575 % / 0.9079 % ||T1||/||T2|| : 9.6367 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 | 15 | | 0.700585 | | 3 2 | 1 2 | 9 | | -0.700585 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.031827 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | 0.023415 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | 0.031827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.198932 Printed all double excitations greater than 0.020643 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.808443 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.808482 21.999922 Converged root to diff. -0.000039 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.250244251329150 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.9999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3234 % Double Excitation Contribution (+/-): 0.0995 % / 0.5771 % ||T1||/||T2|| : 12.1160 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 | 15 | | 0.700543 | | 3 2 | 1 2 | 9 | | 0.700543 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | 0.017302 | | 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | 0.017302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.199322 Printed all double excitations greater than 0.016451 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -459.8884817734 Total MP2 energy: -460.0421081059 Total CC2 energy: -460.0424659032 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5969051 | 16.24261 | 131005.518 | 97.22 | | ^1A1 | 2 | 0.8149616 | 22.17623 | 178863.393 | 97.89 | | ^1A1 | 3 | 0.8523546 | 23.19375 | 187070.218 | 98.73 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5692739 | 15.49073 | 124941.174 | 99.23 | | ^3A1 | 2 | 0.7151722 | 19.46082 | 156962.143 | 99.55 | | ^3A1 | 3 | 0.7659087 | 20.84144 | 168097.530 | 99.75 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4102104 | 11.16239 | 90030.782 | 97.92 | | ^1B1 | 2 | 0.6178941 | 16.81375 | 135612.087 | 98.46 | | ^1B1 | 3 | 0.8520771 | 23.18620 | 187009.312 | 97.95 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3938046 | 10.71597 | 86430.116 | 99.36 | | ^3B1 | 2 | 0.5675941 | 15.44502 | 124572.506 | 99.63 | | ^3B1 | 3 | 0.8235464 | 22.40984 | 180747.541 | 99.47 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4102104 | 11.16239 | 90030.782 | 97.92 | | ^1B2 | 2 | 0.6178941 | 16.81375 | 135612.087 | 98.46 | | ^1B2 | 3 | 0.8520771 | 23.18620 | 187009.312 | 97.95 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3938046 | 10.71597 | 86430.116 | 99.36 | | ^3B2 | 2 | 0.5675941 | 15.44502 | 124572.506 | 99.63 | | ^3B2 | 3 | 0.8235464 | 22.40984 | 180747.541 | 99.47 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8517037 | 23.17604 | 186927.364 | 98.59 | | ^1A2 | 2 | 0.8523547 | 23.19375 | 187070.226 | 98.58 | | ^1A2 | 3 | 0.9275436 | 25.23974 | 203572.284 | 98.66 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8144959 | 22.16356 | 178761.181 | 99.63 | | ^3A2 | 2 | 0.8542910 | 23.24644 | 187495.208 | 99.58 | | ^3A2 | 3 | 0.8869786 | 24.13591 | 194669.293 | 99.72 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.4455608384 2 ^1A1 -459.2275043144 3 ^1A1 -459.1901112653 1 ^3A1 -459.4731920229 2 ^3A1 -459.3272937497 3 ^3A1 -459.2765571925 1 ^1B1 -459.6322554726 2 ^1B1 -459.4245717635 3 ^1B1 -459.1903887762 1 ^3B1 -459.6486613171 2 ^3B1 -459.4748717989 3 ^3B1 -459.2189195008 1 ^1B2 -459.6322554726 2 ^1B2 -459.4245717635 3 ^1B2 -459.1903887762 1 ^3B2 -459.6486613171 2 ^3B2 -459.4748717989 3 ^3B2 -459.2189195008 1 ^1A2 -459.1907621592 2 ^1A2 -459.1901112291 3 ^1A2 -459.1149223201 1 ^3A2 -459.2279700229 2 ^3A2 -459.1881748697 3 ^3A2 -459.1554873310 Total SCF energy: -459.8884817734 Total RSTAR energy: -460.0424659032 Total CCSD energy: -460.0564570412 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5891544 | 16.03171 | 129304.448 | 95.60 | | ^1A1 | 2 | 0.8053815 | 21.91555 | 176760.806 | 95.93 | | ^1A1 | 3 | 0.8470401 | 23.04913 | 185903.819 | 97.46 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5629091 | 15.31754 | 123544.271 | 98.87 | | ^3A1 | 2 | 0.7096601 | 19.31083 | 155752.381 | 99.23 | | ^3A1 | 3 | 0.7641408 | 20.79333 | 167709.528 | 99.61 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4073365 | 11.08419 | 89400.023 | 97.08 | | ^1B1 | 2 | 0.6140724 | 16.70976 | 134773.306 | 97.42 | | ^1B1 | 3 | 0.8426060 | 22.92848 | 184930.644 | 96.05 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3914768 | 10.65262 | 85919.217 | 99.17 | | ^3B1 | 2 | 0.5651756 | 15.37921 | 124041.702 | 99.44 | | ^3B1 | 3 | 0.8159907 | 22.20424 | 179089.264 | 99.05 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4073365 | 11.08419 | 89400.023 | 97.08 | | ^1B2 | 2 | 0.6140724 | 16.70976 | 134773.306 | 97.42 | | ^1B2 | 3 | 0.8426060 | 22.92848 | 184930.644 | 96.05 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3914768 | 10.65262 | 85919.217 | 99.17 | | ^3B2 | 2 | 0.5651756 | 15.37921 | 124041.702 | 99.44 | | ^3B2 | 3 | 0.8159907 | 22.20424 | 179089.264 | 99.05 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8452227 | 22.99968 | 185504.940 | 97.17 | | ^1A2 | 2 | 0.8470400 | 23.04913 | 185903.783 | 97.15 | | ^1A2 | 3 | 0.9220201 | 25.08944 | 202360.009 | 97.49 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8105602 | 22.05646 | 177897.396 | 99.37 | | ^3A2 | 2 | 0.8464777 | 23.03383 | 185780.390 | 99.12 | | ^3A2 | 3 | 0.8834638 | 24.04027 | 193897.888 | 99.49 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.4673026211 2 ^1A1 -459.2510755422 3 ^1A1 -459.2094169114 1 ^3A1 -459.4935479189 2 ^3A1 -459.3467969695 3 ^3A1 -459.2923161997 1 ^1B1 -459.6491205631 2 ^1B1 -459.4423846692 3 ^1B1 -459.2138510225 1 ^3B1 -459.6649802792 2 ^3B1 -459.4912814570 3 ^3B1 -459.2404663067 1 ^1B2 -459.6491205631 2 ^1B2 -459.4423846692 3 ^1B2 -459.2138510225 1 ^3B2 -459.6649802792 2 ^3B2 -459.4912814570 3 ^3B2 -459.2404663067 1 ^1A2 -459.2112343376 2 ^1A2 -459.2094170746 3 ^1A2 -459.1344369885 1 ^3A2 -459.2458968573 2 ^3A2 -459.2099792949 3 ^3A2 -459.1729932525 Total SCF energy: -459.8884817734 Total RSTAR energy: -460.0564570412 Total CC3 energy: -460.0587265249 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5881003 | 16.00302 | 129073.102 | 95.05 | | ^1A1 | 2 | 0.8039818 | 21.87746 | 176453.610 | 95.58 | | ^1A1 | 3 | 0.8447476 | 22.98675 | 185400.664 | 97.03 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5621685 | 15.29738 | 123381.733 | 98.74 | | ^3A1 | 2 | 0.7087708 | 19.28663 | 155557.212 | 99.17 | | ^3A1 | 3 | 0.7626527 | 20.75284 | 167382.918 | 99.59 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4064558 | 11.06022 | 89206.735 | 96.81 | | ^1B1 | 2 | 0.6122529 | 16.66025 | 134373.974 | 97.27 | | ^1B1 | 3 | 0.8411578 | 22.88907 | 184612.795 | 95.65 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3907507 | 10.63287 | 85759.854 | 99.09 | | ^3B1 | 2 | 0.5638108 | 15.34207 | 123742.174 | 99.40 | | ^3B1 | 3 | 0.8148164 | 22.17228 | 178831.527 | 98.94 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4064558 | 11.06022 | 89206.735 | 96.81 | | ^1B2 | 2 | 0.6122529 | 16.66025 | 134373.974 | 97.27 | | ^1B2 | 3 | 0.8411578 | 22.88907 | 184612.795 | 95.65 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3907507 | 10.63287 | 85759.854 | 99.09 | | ^3B2 | 2 | 0.5638108 | 15.34207 | 123742.174 | 99.40 | | ^3B2 | 3 | 0.8148164 | 22.17228 | 178831.527 | 98.94 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8431730 | 22.94390 | 185055.083 | 97.00 | | ^1A2 | 2 | 0.8447480 | 22.98676 | 185400.748 | 96.71 | | ^1A2 | 3 | 0.9199975 | 25.03441 | 201916.116 | 97.38 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8084823 | 21.99992 | 177441.347 | 99.32 | | ^3A2 | 2 | 0.8443963 | 22.97719 | 185323.567 | 98.93 | | ^3A2 | 3 | 0.8816329 | 23.99045 | 193496.065 | 99.46 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.4706261968 2 ^1A1 -459.2547447118 3 ^1A1 -459.2139789337 1 ^3A1 -459.4965579805 2 ^3A1 -459.3499557115 3 ^3A1 -459.2960738298 1 ^1B1 -459.6522707278 2 ^1B1 -459.4464736438 3 ^1B1 -459.2175687306 1 ^3B1 -459.6679758738 2 ^3B1 -459.4949156912 3 ^3B1 -459.2439101247 1 ^1B2 -459.6522707278 2 ^1B2 -459.4464736438 3 ^1B2 -459.2175687306 1 ^3B2 -459.6679758738 2 ^3B2 -459.4949156912 3 ^3B2 -459.2439101247 1 ^1A2 -459.2155535170 2 ^1A2 -459.2139785512 3 ^1A2 -459.1387289987 1 ^3A2 -459.2502442513 2 ^3A2 -459.2143302167 3 ^3A2 -459.1770935755 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 301.635 93.524 Date and time (Linux) : Thu Jan 16 08:16:30 2020 Host name : nazare094.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 5 minutes 2 seconds Total wall time used in DALTON: 1 minute 34 seconds Date and time (Linux) : Thu Jan 16 08:16:30 2020 Host name : nazare094.cluster