************************************************************************ *************** 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 08:15:56 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 2.100 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 1.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 1 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-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 0.05882790 Isotope 1 1 : 0.00000000 0.00000000 -2.04117210 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 -2.0411720977 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0588279023 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 H z 3 2 Cl z 6 Symmetry B1 ( 2) 3 H x 1 4 Cl x 4 Symmetry B2 ( 3) 5 H y 2 6 Cl y 5 Interatomic separations (in Angstrom): -------------------------------------- H Cl ------ ------ H : 0.000000 Cl : 1.111272 0.000000 Max interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: Cl H 1.111272 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 1.209724 0.000000 1.000000 0.000000 IC 1.209724 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 417763.88 MHz ( 13.935103 cm-1) @ Nuclear repulsion energy : 8.095238095238 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 -1.04109776 -2.64620638 -8.82679437 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: 0.06 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 -104.884441 -10.692136 -8.073468 -2.533706 -0.692173 -0.270325 -0.222224 -0.090080 -0.017594 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 08:15:56 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 -459.947778974 1.30D+00 -4.60D+02 5 2 2 0 Virial theorem: -V/T = 2.002739 @ MULPOP H 0.11; Cl -0.11; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -460.057154001 2.67D-01 -1.09D-01 5 2 2 0 Virial theorem: -V/T = 1.998858 @ MULPOP H 0.04; Cl -0.04; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -460.064216709 7.29D-02 -7.06D-03 5 2 2 0 Virial theorem: -V/T = 1.999529 @ MULPOP H 0.06; Cl -0.06; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -460.064849934 1.57D-02 -6.33D-04 5 2 2 0 Virial theorem: -V/T = 1.999354 @ MULPOP H 0.08; Cl -0.08; ----------------------------------------------------------------------------- @ 5 -460.064891127 2.04D-03 -4.12D-05 5 2 2 0 Virial theorem: -V/T = 1.999363 @ MULPOP H 0.09; Cl -0.09; ----------------------------------------------------------------------------- @ 6 -460.064891698 4.40D-04 -5.71D-07 5 2 2 0 Virial theorem: -V/T = 1.999365 @ MULPOP H 0.09; Cl -0.09; ----------------------------------------------------------------------------- @ 7 -460.064891718 9.33D-05 -2.00D-08 5 2 2 0 Virial theorem: -V/T = 1.999366 @ MULPOP H 0.09; Cl -0.09; ----------------------------------------------------------------------------- @ 8 -460.064891719 1.36D-05 -1.25D-09 5 2 2 0 Virial theorem: -V/T = 1.999366 @ MULPOP H 0.09; Cl -0.09; ----------------------------------------------------------------------------- @ 9 -460.064891719 8.21D-07 -2.42D-11 5 2 2 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -460.064891719250 8.21D-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 -104.83745969 -10.56622245 -8.03604835 -1.15192206 -0.65337702 0.18404181 0.48425730 0.72798097 0.96618557 0.97752698 1.46680688 2.76873294 3.27365632 2 B1 -8.03061857 -0.47610246 0.74586008 0.87211510 1.80978898 3 B2 -8.03061857 -0.47610246 0.74586008 0.87211510 1.80978898 4 A2 0.97752698 E(LUMO) : 0.18404181 au (symmetry 1) - E(HOMO) : -0.47610246 au (symmetry 2) ------------------------------------------ gap : 0.66014427 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.025 0.006 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -460.064891719250 @ Nuclear repulsion: 8.095238095238 @ Electronic energy: -468.160129814488 @ Final gradient norm: 0.000000820778 Date and time (Linux) : Thu Jan 16 08:15:56 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 0.0000 0.0008 -0.0022 0.4272 -0.6478 0.1778 -1.5423 2 H :s -0.0001 -0.0018 0.0018 -0.1984 0.2493 1.8244 1.2223 3 H :pz 0.0000 0.0004 -0.0006 0.0424 -0.0306 0.0090 0.1055 4 Cl :s 1.0000 -0.0000 0.0000 -0.0006 -0.0025 0.0226 -0.0202 5 Cl :s 0.0001 -1.0019 0.0057 -0.0095 -0.0097 0.1311 -0.1246 6 Cl :s 0.0007 -0.0105 -0.0033 0.8911 0.3304 -0.0830 -0.1445 7 Cl :s 0.0003 0.0006 0.0008 -0.0655 0.1834 -1.3269 0.4240 8 Cl :pz -0.0000 0.0064 1.0000 0.0157 -0.0166 -0.0053 0.0473 9 Cl :pz 0.0001 0.0022 0.0001 -0.1306 0.7664 0.3334 0.1299 10 Cl :pz -0.0001 -0.0020 -0.0012 0.0588 -0.1172 0.7494 -0.8031 11 Cl :dxx -0.0003 0.0029 0.0006 -0.0041 0.0136 0.0169 0.0920 12 Cl :dyy -0.0003 0.0029 0.0006 -0.0041 0.0136 0.0169 0.0920 13 Cl :dzz -0.0003 0.0023 0.0002 0.0096 -0.0373 0.0371 -0.2646 Orbital 8 9 10 11 12 13 1 H :s 0.0517 -0.3148 -0.0000 1.7788 3.0330 1.0382 2 H :s -0.1077 1.9536 -0.0000 -0.8673 -0.9525 -1.1246 3 H :pz -0.1638 0.2426 0.0000 -0.3876 1.8380 0.4220 4 Cl :s 0.1092 0.1878 0.0000 0.0657 -0.0324 -0.0291 5 Cl :s 0.6968 1.2308 0.0000 0.4207 -0.2941 0.4430 6 Cl :s 1.6394 2.8510 0.0000 0.7985 -1.0291 3.3152 7 Cl :s -2.3713 -5.0132 0.0000 -1.5600 -0.6384 0.8847 8 Cl :pz 0.1179 -0.1041 -0.0000 -0.0625 0.4000 0.1283 9 Cl :pz 1.2917 -1.0368 -0.0000 -0.2245 2.3207 0.7764 10 Cl :pz -1.4947 1.9097 -0.0000 0.8256 -0.6424 -0.6496 11 Cl :dxx 0.0999 0.2136 -0.5000 0.3482 0.3304 -1.0446 12 Cl :dyy 0.0999 0.2136 0.5000 0.3482 0.3304 -1.0446 13 Cl :dzz 0.2845 0.1083 -0.0000 -0.4497 -0.6977 -1.2821 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 1 H :px 0.0001 -0.0285 0.0802 -0.3053 1.1196 2 Cl :px 1.0000 0.0015 0.1887 0.0299 -0.0242 3 Cl :px -0.0021 -0.9685 1.7801 0.3151 -0.2463 4 Cl :px 0.0004 -0.0257 -2.0613 -0.2176 -0.1070 5 Cl :dxz -0.0003 0.0186 -0.0821 0.8294 0.7325 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 1 H :py 0.0001 -0.0285 0.0802 -0.3053 1.1196 2 Cl :py 1.0000 0.0015 0.1887 0.0299 -0.0242 3 Cl :py -0.0021 -0.9685 1.7801 0.3151 -0.2463 4 Cl :py 0.0004 -0.0257 -2.0613 -0.2176 -0.1070 5 Cl :dyz -0.0003 0.0186 -0.0821 0.8294 0.7325 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 08:15:56 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 : -460.2200708183186180 Iter. 1: Coupled cluster CC2 energy : -460.2200701069276079 Iter. 2: Coupled cluster CC2 energy : -460.2204515907352516 Iter. 3: Coupled cluster CC2 energy : -460.2204598719264368 Iter. 4: Coupled cluster CC2 energy : -460.2204566646728949 Iter. 5: Coupled cluster CC2 energy : -460.2204565657979174 Iter. 6: Coupled cluster CC2 energy : -460.2204566360730951 Iter. 7: Coupled cluster CC2 energy : -460.2204566347371042 CC2 energy converged to within 0.10D-07 is -460.220456634737 Final 2-norm of the CC vector function: 4.09753315D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0648917192 Total MP2 energy: -460.2200708183 Total CC2 energy: -460.2204566347 +--------------------------------------------+ ! 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. 50 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5452302217 14.8364690448 2 0.8066769022 21.9507951199 3 0.8574717172 23.3329923462 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.675226413063967 @@ 1 2 -459.413779732506043 @@ 1 3 -459.362984917525353 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8365 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4702 % Double Excitation Contribution : 2.5298 % ||T1||/||T2|| : 6.2071 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 | | 0.978971 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | -0.046401 | | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.047803 | | 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | 0.056556 | | 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | -0.040299 | | 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.039462 | | 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | -0.040299 | | 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.039463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.197454 Printed all double excitations greater than 0.031811 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8268 % Double Excitation Contribution : 2.1732 % ||T1||/||T2|| : 6.7094 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 | | 0.918199 | | 2 2 | 2 2 | 45 | | -0.236265 | | 3 3 | 2 2 | 51 | | -0.236261 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 4 | 34 26 | 587 | -0.042908 | | 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | 0.031882 | | 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | -0.040936 | | 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | -0.040935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.197815 Printed all double excitations greater than 0.029483 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6938 % Double Excitation Contribution : 1.3062 % ||T1||/||T2|| : 8.6926 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 | | -0.702251 | | 3 3 | 1 2 | 50 | | 0.702253 | +-----------------------------------------------------------------------------+ | 4 2 3 1 | 1 1 2 4 | 33 10 | 1916 | -0.028157 | | 4 3 2 1 | 1 1 2 4 | 17 10 | 2085 | 0.028156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.198690 Printed all double excitations greater than 0.022857 -------------------------- 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. 50 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4780029787 13.0071227057 2 0.7005187333 19.0620843969 3 0.7589540501 20.6521902545 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.742453656083171 @@ 1 2 -459.519937901480375 @@ 1 3 -459.461502584654625 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0071 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4050 % Double Excitation Contribution (+/-): 0.1609 % / 0.4341 % ||T1||/||T2|| : 12.9254 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 | | 0.951912 | | 1 1 | 2 5 | 34 | | -0.246364 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.015850 | | 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.020832 | | 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | 0.015464 | | 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.018551 | | 2 1 2 1 | 1 1 2 5 | 44 33 | (+) 979 | -0.015610 | | 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.016332 | | 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.018551 | | 3 1 3 1 | 1 1 2 5 | 50 33 | (+) 1258 | -0.015610 | | 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.016332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.199404 Printed all double excitations greater than 0.015427 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0621 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4933 % Double Excitation Contribution (+/-): 0.1225 % / 0.3841 % ||T1||/||T2|| : 14.0132 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 | | 0.247959 | | 1 1 | 2 5 | 34 | | 0.939126 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | -0.017497 | | 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | 0.014572 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | -0.018188 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | -0.018188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.199493 Printed all double excitations greater than 0.014236 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.6522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7686 % Double Excitation Contribution (+/-): 0.0736 % / 0.1578 % ||T1||/||T2|| : 20.7630 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 25 | | 0.251903 | | 1 1 | 3 5 | 35 | | -0.210619 | | 2 2 | 1 2 | 44 | | 0.658400 | | 3 3 | 1 2 | 50 | | 0.658396 | +-----------------------------------------------------------------------------+ | 1 2 2 1 | 5 1 2 4 | 28 10 | (-) 1766 | -0.010369 | | 4 2 3 1 | 1 1 2 4 | 33 10 | (-) 1916 | 0.010370 | | 4 1 3 2 | 1 5 2 2 | 33 28 | (+) 1934 | -0.010545 | | 4 3 2 1 | 1 1 2 4 | 17 10 | (-) 2085 | 0.010369 | | 1 3 3 1 | 5 1 2 4 | 30 10 | (-) 2384 | 0.010369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.199768 Printed all double excitations greater than 0.009621 ******************************************************************************* -------------------------- 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 0.3620048222 9.8506523030 2 0.6125076906 16.6671821002 3 0.8318469334 22.6357065097 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.858451812527392 @@ 2 2 -459.607948944148688 @@ 2 3 -459.388609701296616 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7244 % Double Excitation Contribution : 2.2756 % ||T1||/||T2|| : 6.5532 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 | | 0.977318 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.047251 | | 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | 0.038589 | | 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.044711 | | 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.039384 | | 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | -0.041573 | | 2 2 1 2 | 1 1 4 2 | 10 44 | 1429 | -0.032091 | | 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | 0.032091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.197711 Printed all double excitations greater than 0.030170 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9568 % Double Excitation Contribution : 2.0432 % ||T1||/||T2|| : 6.9242 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 | | 0.973979 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.037226 | | 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | 0.048305 | | 2 2 1 2 | 2 1 4 2 | 11 44 | 1430 | -0.031572 | | 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | 0.031572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.197946 Printed all double excitations greater than 0.028588 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.6357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8963 % Double Excitation Contribution : 2.1037 % ||T1||/||T2|| : 6.8216 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 | | 0.983299 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.039471 | | 2 2 1 2 | 3 1 4 2 | 12 44 | 1431 | -0.031034 | | 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | -0.037022 | | 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.032853 | | 1 2 2 2 | 8 1 2 1 | 31 41 | 1351 | 0.029650 | | 2 3 1 3 | 2 3 3 2 | 8 52 | 1691 | 0.031034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.197885 Printed all double excitations greater than 0.029009 ******************************************************************************* -------------------------- 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 0.3392011862 9.2301338034 2 0.5745059961 15.6331033912 3 0.8037620728 21.8714785764 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.881255448490037 @@ 2 2 -459.645950638621514 @@ 2 3 -459.416694561935969 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3399 % Double Excitation Contribution (+/-): 0.1767 % / 0.4834 % ||T1||/||T2|| : 12.2672 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 | | 0.972068 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.022227 | | 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | -0.018353 | | 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.024403 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | -0.018255 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.018713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.199339 Printed all double excitations greater than 0.016250 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4395 % Double Excitation Contribution (+/-): 0.1421 % / 0.4184 % ||T1||/||T2|| : 13.3192 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 | | 0.970695 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | 0.017140 | | 2 2 1 2 | 2 1 4 2 | 11 44 | (-) 1430 | -0.015351 | | 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | 0.015351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.199439 Printed all double excitations greater than 0.014974 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.8715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4525 % Double Excitation Contribution (+/-): 0.1341 % / 0.4134 % ||T1||/||T2|| : 13.4775 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 | | 0.978401 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.019249 | | 2 2 1 2 | 3 1 4 2 | 12 44 | (-) 1431 | -0.014928 | | 2 3 1 3 | 2 3 3 2 | 8 52 | (-) 1691 | 0.014928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.199452 Printed all double excitations greater than 0.014799 ******************************************************************************* -------------------------- 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 0.3620048222 9.8506523030 2 0.6125076906 16.6671821002 3 0.8318469334 22.6357065097 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.858451812527392 @@ 3 2 -459.607948944148688 @@ 3 3 -459.388609701296616 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7244 % Double Excitation Contribution : 2.2756 % ||T1||/||T2|| : 6.5532 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 | | 0.977318 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | 0.032091 | | 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.041573 | | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.047251 | | 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | 0.038589 | | 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.039384 | | 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.044711 | | 3 3 1 3 | 3 1 5 1 | 15 47 | 1533 | 0.032091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.197711 Printed all double excitations greater than 0.030170 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9568 % Double Excitation Contribution : 2.0432 % ||T1||/||T2|| : 6.9242 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 | | 0.973979 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | 0.031572 | | 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.037226 | | 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | 0.048305 | | 4 3 2 3 | 1 1 1 1 | 16 47 | 1534 | 0.031572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.197946 Printed all double excitations greater than 0.028588 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.6357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8963 % Double Excitation Contribution : 2.1037 % ||T1||/||T2|| : 6.8216 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 | | 0.983299 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 1 4 | 1 27 | 859 | 0.031034 | | 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | -0.037022 | | 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.032853 | | 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | 0.039471 | | 1 2 3 2 | 5 1 2 2 | 30 44 | 1449 | 0.029650 | | 4 3 2 3 | 1 1 2 1 | 17 47 | 1535 | 0.031034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.197885 Printed all double excitations greater than 0.029009 ******************************************************************************* -------------------------- 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 0.3392011862 9.2301338034 2 0.5745059961 15.6331033912 3 0.8037620728 21.8714785764 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.881255448490037 @@ 3 2 -459.645950638621514 @@ 3 3 -459.416694561935969 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3399 % Double Excitation Contribution (+/-): 0.1767 % / 0.4834 % ||T1||/||T2|| : 12.2672 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 | | 0.972068 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.022227 | | 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | -0.018353 | | 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.018713 | | 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.024403 | | 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | 0.018255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.199339 Printed all double excitations greater than 0.016250 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4395 % Double Excitation Contribution (+/-): 0.1421 % / 0.4184 % ||T1||/||T2|| : 13.3192 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 | | 0.970695 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | 0.015351 | | 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | 0.017140 | | 4 3 2 3 | 1 1 1 1 | 16 47 | (-) 1534 | 0.015351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.199439 Printed all double excitations greater than 0.014974 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.8715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4525 % Double Excitation Contribution (+/-): 0.1341 % / 0.4134 % ||T1||/||T2|| : 13.4775 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 | | 0.978401 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 1 4 | 1 27 | (-) 859 | 0.014928 | | 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | -0.019249 | | 4 3 2 3 | 1 1 2 1 | 17 47 | (-) 1535 | 0.014928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.199452 Printed all double excitations greater than 0.014799 ******************************************************************************* -------------------------- 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. 9 Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no.866 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8567509611 23.3133795747 2 0.8574719068 23.3329975063 3 0.9180938430 24.9826043026 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.363705673638151 @@ 4 2 -459.362984727896276 @@ 4 3 -459.302362791740109 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.3134 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5374 % Double Excitation Contribution : 1.4626 % ||T1||/||T2|| : 8.2079 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 | | -0.701348 | | 3 2 | 1 2 | 9 | | 0.701348 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.028125 | | 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.028125 | | 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.028125 | | 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | -0.028125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.198532 Printed all double excitations greater than 0.024188 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.3330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5352 % Double Excitation Contribution : 1.4648 % ||T1||/||T2|| : 8.2019 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 | | 0.701688 | | 3 2 | 1 2 | 9 | | 0.701688 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.028134 | | 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.028134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.198530 Printed all double excitations greater than 0.024205 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.9826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6002 % Double Excitation Contribution : 1.3998 % ||T1||/||T2|| : 8.3928 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 | | -0.701471 | | 3 2 | 2 2 | 10 | | 0.701471 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 2 2 4 | 28 11 | 358 | -0.029818 | | 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | 0.029818 | | 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | -0.029818 | | 3 1 1 2 | 2 7 4 2 | 11 30 | 968 | -0.029818 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.198595 Printed all double excitations greater than 0.023662 ******************************************************************************* -------------------------- 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. 9 Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8187329141 22.2788558914 2 0.8595866399 23.3905423202 3 0.8798234840 23.9412148600 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.401723720619202 @@ 4 2 -459.360869994830523 @@ 4 3 -459.340633150739961 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.2789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6212 % Double Excitation Contribution (+/-): 0.0928 % / 0.2859 % ||T1||/||T2|| : 16.2179 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 | | 0.704396 | | 3 2 | 1 2 | 9 | | 0.704396 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.013213 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.013213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.199621 Printed all double excitations greater than 0.012309 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.3905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5659 % Double Excitation Contribution (+/-): 0.0889 % / 0.3452 % ||T1||/||T2|| : 15.1449 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 | | 0.705148 | | 3 2 | 1 2 | 9 | | -0.705148 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 10 10 | (-) 307 | -0.009929 | | 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | -0.009974 | | 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | -0.004464 | | 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | -0.005547 | | 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | -0.004464 | | 3 2 1 1 | 1 1 5 5 | 13 13 | (-) 409 | -0.003081 | | 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | -0.004745 | | 3 2 1 1 | 3 1 5 5 | 15 13 | (-) 411 | -0.002738 | | 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | -0.005547 | | 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | -0.009974 | | 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | -0.004745 | | 3 2 1 1 | 1 3 5 5 | 13 15 | (-) 475 | -0.002738 | | 1 2 3 1 | 7 1 1 4 | 24 10 | (-) 321 | -0.006119 | | 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | 0.008562 | | 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | 0.003520 | | 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | -0.008335 | | 1 2 3 1 | 4 1 2 4 | 29 10 | (-) 326 | 0.004036 | | 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | -0.005813 | | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.008335 | | 1 2 3 1 | 3 1 2 5 | 28 13 | (-) 424 | -0.004507 | | 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | 0.003200 | | 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | 0.004507 | | 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | -0.006164 | | 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | 0.005604 | | 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | 0.005636 | | 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | 0.003237 | | 1 2 3 1 | 8 2 2 5 | 33 14 | (-) 462 | -0.003237 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | 0.005813 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.008335 | | 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | 0.004507 | | 3 1 1 2 | 2 2 5 1 | 14 17 | (-) 542 | -0.003237 | | 3 1 1 2 | 1 3 4 2 | 10 26 | (-) 835 | -0.006119 | | 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.006164 | | 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | 0.008562 | | 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | 0.005604 | | 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | 0.003520 | | 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | 0.005636 | | 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | 0.008335 | | 3 1 1 2 | 1 7 5 2 | 13 30 | (-) 970 | 0.004507 | | 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | -0.003237 | | 3 1 1 2 | 1 8 4 2 | 10 31 | (-) 1000 | 0.004036 | | 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | 0.003200 | | 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | 0.004499 | | 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | -0.005063 | | 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | -0.005465 | | 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | -0.005885 | | 1 1 3 2 | 8 2 2 1 | 33 17 | (-) 561 | 0.010740 | | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.005934 | | 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.008295 | | 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | -0.003010 | | 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | 0.003012 | | 1 1 3 2 | 3 3 2 2 | 28 26 | (-) 853 | -0.004499 | | 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | 0.004499 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | 0.010023 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | 0.008295 | | 1 1 3 2 | 1 4 2 2 | 26 27 | (-) 884 | -0.004014 | | 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | -0.008048 | | 1 1 3 2 | 4 4 2 2 | 29 27 | (-) 887 | -0.004307 | | 1 1 3 2 | 7 5 1 2 | 24 28 | (+) 915 | -0.003749 | | 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | -0.003010 | | 1 1 3 2 | 8 5 1 2 | 25 28 | (+) 916 | 0.004733 | | 1 1 3 2 | 8 5 1 2 | 25 28 | (-) 916 | -0.004014 | | 1 1 3 2 | 1 5 2 2 | 26 28 | (-) 917 | 0.003934 | | 1 1 3 2 | 2 5 2 2 | 27 28 | (-) 918 | 0.003618 | | 1 1 3 2 | 3 5 2 2 | 28 28 | (-) 919 | 0.005063 | | 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | -0.005063 | | 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | -0.005300 | | 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | 0.003012 | | 1 1 3 2 | 8 6 1 2 | 25 29 | (+) 949 | 0.007433 | | 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | -0.008048 | | 1 1 3 2 | 1 6 2 2 | 26 29 | (-) 950 | 0.003618 | | 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | 0.005465 | | 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | -0.005465 | | 1 1 3 2 | 7 7 1 2 | 24 30 | (-) 981 | 0.004499 | | 1 1 3 2 | 1 7 2 2 | 26 30 | (-) 983 | -0.005063 | | 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | -0.005465 | | 1 1 3 2 | 3 7 2 2 | 28 30 | (-) 985 | -0.010740 | | 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | 0.005885 | | 1 1 3 2 | 8 8 1 2 | 25 31 | (+) 1015 | 0.002897 | | 1 1 3 2 | 8 8 1 2 | 25 31 | (-) 1015 | -0.004307 | | 1 1 3 2 | 1 8 2 2 | 26 31 | (+) 1016 | -0.003550 | | 1 1 3 2 | 2 8 2 2 | 27 31 | (+) 1017 | -0.003203 | | 1 1 3 2 | 4 8 2 2 | 29 31 | (-) 1019 | -0.002661 | | 4 1 1 1 | 1 5 2 2 | 2 13 | (-) 1295 | -0.008342 | | 4 1 1 1 | 1 8 3 2 | 3 16 | (-) 1347 | -0.004447 | | 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | -0.003385 | | 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | -0.003942 | | 4 1 1 1 | 1 3 3 4 | 3 27 | (+) 1534 | -0.005813 | | 4 1 1 1 | 1 3 3 4 | 3 27 | (-) 1534 | -0.008342 | | 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | -0.010697 | | 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | 0.003179 | | 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | -0.004279 | | 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | 0.004736 | | 3 1 2 1 | 3 3 2 4 | 11 27 | (-) 1542 | -0.004447 | | 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | -0.003415 | | 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | 0.005976 | | 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | -0.003086 | | 3 1 2 1 | 1 6 2 4 | 9 30 | (-) 1591 | 0.003175 | | 3 1 2 1 | 2 6 2 4 | 10 30 | (+) 1592 | -0.003167 | | 3 1 2 1 | 3 6 2 4 | 11 30 | (+) 1593 | -0.005110 | | 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | 0.006225 | | 3 1 2 1 | 1 2 2 5 | 9 34 | (-) 1659 | -0.003368 | | 2 1 3 1 | 2 4 1 2 | 13 12 | (-) 1289 | 0.008342 | | 2 1 3 1 | 3 7 1 2 | 14 15 | (-) 1341 | 0.004447 | | 2 1 3 1 | 2 2 2 4 | 16 26 | (-) 1530 | -0.002877 | | 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | 0.004910 | | 2 1 3 1 | 2 6 1 4 | 13 30 | (+) 1595 | -0.003294 | | 4 2 1 2 | 1 2 5 2 | 5 45 | (-) 1842 | 0.002877 | | 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | -0.004910 | | 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | 0.003385 | | 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | 0.003942 | | 3 2 2 2 | 1 2 2 2 | 9 45 | (+) 1846 | -0.005813 | | 3 2 2 2 | 1 2 2 2 | 9 45 | (-) 1846 | -0.008342 | | 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | 0.003415 | | 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | 0.004279 | | 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | -0.004736 | | 2 2 3 2 | 3 2 2 2 | 17 45 | (-) 1854 | -0.004447 | | 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | 0.010697 | | 4 3 1 3 | 1 3 2 1 | 2 49 | (+) 1907 | 0.003294 | | 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | -0.006225 | | 3 3 2 3 | 1 3 2 2 | 9 52 | (-) 1965 | 0.003368 | | 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.005976 | | 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | 0.003086 | | 2 3 3 3 | 1 2 2 1 | 15 48 | (-) 1903 | -0.003175 | | 2 3 3 3 | 2 2 2 1 | 16 48 | (+) 1904 | 0.003167 | | 2 3 3 3 | 3 2 2 1 | 17 48 | (+) 1905 | 0.005110 | | 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | -0.003179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9992 Printed all single excitations greater than 0.199565 Printed all double excitations greater than 0.002635 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.9412 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6856 % Double Excitation Contribution (+/-): 0.0711 % / 0.2433 % ||T1||/||T2|| : 17.8072 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 | | 0.701899 | | 3 2 | 2 2 | 10 | | 0.701899 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | -0.014127 | | 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | 0.014127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.199685 Printed all double excitations greater than 0.011214 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 : -460.2204566347371042 Iter. 1: Coupled cluster CCSD energy : -460.2322200111327106 Iter. 2: Coupled cluster CCSD energy : -460.2348094751354211 Iter. 3: Coupled cluster CCSD energy : -460.2349111442518392 Iter. 4: Coupled cluster CCSD energy : -460.2349152791505844 Iter. 5: Coupled cluster CCSD energy : -460.2349116411385808 Iter. 6: Coupled cluster CCSD energy : -460.2349123543364726 Iter. 7: Coupled cluster CCSD energy : -460.2349123742082497 Iter. 8: Coupled cluster CCSD energy : -460.2349123492354011 Iter. 9: Coupled cluster CCSD energy : -460.2349123538249387 CCSD energy converged to within 0.10D-07 is -460.234912353825 Final 2-norm of the CC vector function: 1.96117762D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0648917192 Total RSTAR energy: -460.2204566347 Total CCSD energy: -460.2349123538 +--------------------------------------------+ ! 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 0.5399132878 14.6917879139 2 0.7981620617 21.7190945215 3 0.8508521138 23.1528637739 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.694999066042783 @@ 1 2 -459.436750292170984 @@ 1 3 -459.384060240047347 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6918 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0720 % Double Excitation Contribution : 3.9280 % ||T1||/||T2|| : 4.9455 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 | | 0.971519 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | -0.054856 | | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.059806 | | 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | 0.071264 | | 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | -0.044985 | | 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.040205 | | 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | -0.044985 | | 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.040205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.196033 Printed all double excitations greater than 0.039638 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.7191 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6635 % Double Excitation Contribution : 4.3365 % ||T1||/||T2|| : 4.6968 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 | | 0.899692 | | 2 2 | 2 2 | 45 | | -0.233997 | | 3 3 | 2 2 | 51 | | -0.233997 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 4 | 34 26 | 587 | -0.053650 | | 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | 0.047170 | | 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | -0.046501 | | 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | -0.046501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.195615 Printed all double excitations greater than 0.041649 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7521 % Double Excitation Contribution : 3.2479 % ||T1||/||T2|| : 5.4579 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 | | -0.695280 | | 3 3 | 1 2 | 50 | | 0.695280 | +-----------------------------------------------------------------------------+ | 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | 0.051959 | | 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | -0.051959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.196725 Printed all double excitations greater than 0.036044 -------------------------- 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 0.4744915133 12.9115708716 2 0.6961378356 18.9428741070 3 0.7566159829 20.5885682114 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.760420840567349 @@ 1 2 -459.538774518246214 @@ 1 3 -459.478296370875796 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1416 % Double Excitation Contribution (+/-): 0.1644 % / 0.6939 % ||T1||/||T2|| : 10.7471 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 | | 0.951038 | | 1 1 | 2 5 | 34 | | -0.246372 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.025629 | | 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | 0.018941 | | 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.021516 | | 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.021516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.199140 Printed all double excitations greater than 0.018530 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2086 % Double Excitation Contribution (+/-): 0.1286 % / 0.6628 % ||T1||/||T2|| : 11.1967 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 | | 0.248429 | | 1 1 | 2 5 | 34 | | 0.939136 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.018983 | | 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | -0.023092 | | 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | 0.018596 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | -0.022492 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | -0.022492 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.199207 Printed all double excitations greater than 0.017792 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5674 % Double Excitation Contribution (+/-): 0.1026 % / 0.3301 % ||T1||/||T2|| : 15.1704 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 25 | | 0.287821 | | 1 1 | 3 5 | 35 | | -0.204166 | | 2 2 | 1 2 | 44 | | 0.651280 | | 3 3 | 1 2 | 50 | | 0.651280 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | -0.014441 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.013555 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.013555 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.199567 Printed all double excitations greater than 0.013155 ******************************************************************************* -------------------------- 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 0.3588091697 9.7636941735 2 0.6074682560 16.5300521095 3 0.8220428243 22.3689231283 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.876103184172621 @@ 2 2 -459.627444097820103 @@ 2 3 -459.412869529554087 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6523 % Double Excitation Contribution : 3.3477 % ||T1||/||T2|| : 5.3732 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 | | 0.971405 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.059991 | | 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | 0.041907 | | 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.052143 | | 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.040460 | | 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | -0.058823 | | 2 2 1 2 | 1 1 4 2 | 10 44 | 1429 | -0.038370 | | 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | 0.038370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.196624 Printed all double excitations greater than 0.036594 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7152 % Double Excitation Contribution : 3.2848 % ||T1||/||T2|| : 5.4261 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 | | 0.967406 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.048111 | | 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | 0.067129 | | 2 2 1 2 | 2 1 4 2 | 11 44 | 1430 | -0.037678 | | 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | 0.037678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.196688 Printed all double excitations greater than 0.036248 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6753 % Double Excitation Contribution : 4.3247 % ||T1||/||T2|| : 4.7035 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 | | 0.971658 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.059532 | | 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.044398 | | 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.052117 | | 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | -0.052575 | | 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.047389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.195628 Printed all double excitations greater than 0.041592 ******************************************************************************* -------------------------- 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 0.3369938757 9.1700698272 2 0.5711158260 15.5408521693 3 0.7958214920 21.6554043822 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.897918478156726 @@ 2 2 -459.663796527838542 @@ 2 3 -459.439090861795250 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1260 % Double Excitation Contribution (+/-): 0.1680 % / 0.7061 % ||T1||/||T2|| : 10.6497 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 | | 0.970751 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.028046 | | 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | -0.020413 | | 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.028692 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.019735 | | 2 2 1 2 | 1 1 4 2 | 10 44 | (-) 1429 | -0.018936 | | 2 3 1 3 | 3 3 2 2 | 6 52 | (-) 1689 | 0.018936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.199124 Printed all double excitations greater than 0.018698 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2050 % Double Excitation Contribution (+/-): 0.1330 % / 0.6620 % ||T1||/||T2|| : 11.1707 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 | | 0.969751 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 4 7 1 5 | 19 39 | (-) 1273 | 0.018738 | | 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | 0.019686 | | 2 2 1 2 | 2 1 4 2 | 11 44 | (-) 1430 | -0.019634 | | 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | 0.019634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.199203 Printed all double excitations greater than 0.017833 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.6554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9187 % Double Excitation Contribution (+/-): 0.1426 % / 0.9386 % ||T1||/||T2|| : 9.5648 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 | | 0.977162 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.035255 | | 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | 0.024627 | | 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.027454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.198916 Printed all double excitations greater than 0.020797 ******************************************************************************* -------------------------- 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 0.3588091697 9.7636941735 2 0.6074682560 16.5300521095 3 0.8220428243 22.3689231283 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.876103184172621 @@ 3 2 -459.627444097820103 @@ 3 3 -459.412869529554087 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6523 % Double Excitation Contribution : 3.3477 % ||T1||/||T2|| : 5.3732 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 | | 0.971405 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | 0.038370 | | 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.058823 | | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.059991 | | 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | 0.041907 | | 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.040460 | | 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.052143 | | 3 3 1 3 | 3 1 5 1 | 15 47 | 1533 | 0.038370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.196624 Printed all double excitations greater than 0.036594 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7152 % Double Excitation Contribution : 3.2848 % ||T1||/||T2|| : 5.4261 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 | | 0.967406 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | 0.037678 | | 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.048111 | | 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | 0.067129 | | 4 3 2 3 | 1 1 1 1 | 16 47 | 1534 | 0.037678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.196688 Printed all double excitations greater than 0.036248 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6753 % Double Excitation Contribution : 4.3247 % ||T1||/||T2|| : 4.7035 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 | | 0.971658 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.059532 | | 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.044398 | | 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | -0.052575 | | 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.047389 | | 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | 0.052117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.195628 Printed all double excitations greater than 0.041592 ******************************************************************************* -------------------------- 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 0.3369938757 9.1700698272 2 0.5711158260 15.5408521693 3 0.7958214920 21.6554043822 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.897918478156726 @@ 3 2 -459.663796527838542 @@ 3 3 -459.439090861795307 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1260 % Double Excitation Contribution (+/-): 0.1680 % / 0.7061 % ||T1||/||T2|| : 10.6497 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 | | 0.970751 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 7 2 2 4 | 32 26 | (-) 857 | 0.018936 | | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.028046 | | 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | -0.020413 | | 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.019735 | | 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.028692 | | 3 3 1 3 | 3 1 5 1 | 15 47 | (-) 1533 | 0.018936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.199124 Printed all double excitations greater than 0.018698 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2050 % Double Excitation Contribution (+/-): 0.1330 % / 0.6620 % ||T1||/||T2|| : 11.1707 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 | | 0.969751 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | 0.019634 | | 1 2 3 2 | 7 2 1 1 | 24 42 | (-) 1377 | 0.018738 | | 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | 0.019686 | | 4 3 2 3 | 1 1 1 1 | 16 47 | (-) 1534 | 0.019634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.199203 Printed all double excitations greater than 0.017833 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.6554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9187 % Double Excitation Contribution (+/-): 0.1426 % / 0.9386 % ||T1||/||T2|| : 9.5648 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 | | 0.977162 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.035255 | | 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.024627 | | 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | -0.027454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.198916 Printed all double excitations greater than 0.020797 ******************************************************************************* -------------------------- 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 0.8493740926 23.1126447712 2 0.8508518404 23.1528563342 3 0.9121512033 24.8208968499 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.385538261245813 @@ 4 2 -459.384060513450947 @@ 4 3 -459.322761150551173 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.1126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9900 % Double Excitation Contribution : 3.0100 % ||T1||/||T2|| : 5.6765 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 | | -0.695796 | | 3 2 | 1 2 | 9 | | 0.695796 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.035127 | | 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.035127 | | 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.035127 | | 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | -0.035127 | | 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.034947 | | 1 1 3 2 | 3 3 2 2 | 28 26 | 853 | -0.034947 | | 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.034947 | | 1 1 3 2 | 7 7 1 2 | 24 30 | 981 | -0.034947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.196967 Printed all double excitations greater than 0.034698 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2056 % Double Excitation Contribution : 3.7944 % ||T1||/||T2|| : 5.0354 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 | | 0.693314 | | 3 2 | 1 2 | 9 | | 0.693314 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.070970 | | 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.051810 | | 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.051810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.196169 Printed all double excitations greater than 0.038958 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.8209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2846 % Double Excitation Contribution : 2.7154 % ||T1||/||T2|| : 5.9856 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 | | -0.696732 | | 3 2 | 2 2 | 10 | | 0.696732 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 2 2 4 | 28 11 | 358 | -0.037552 | | 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | 0.037552 | | 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | -0.037552 | | 3 1 1 2 | 2 7 4 2 | 11 30 | 968 | -0.037552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.197266 Printed all double excitations greater than 0.032957 ******************************************************************************* -------------------------- 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 0.8142280831 22.1562732045 2 0.8491039416 23.1052935900 3 0.8756921946 23.8287967572 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.420684270699837 @@ 4 2 -459.385808412189590 @@ 4 3 -459.359220159213805 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.1563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3376 % Double Excitation Contribution (+/-): 0.0999 % / 0.5625 % ||T1||/||T2|| : 12.2460 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 | | 0.703427 | | 3 2 | 1 2 | 9 | | 0.703427 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.016901 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.016901 | | 1 1 3 2 | 3 3 2 2 | 28 26 | (-) 853 | -0.017626 | | 1 1 3 2 | 7 7 1 2 | 24 30 | (-) 981 | -0.017626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.199336 Printed all double excitations greater than 0.016278 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2012 % Double Excitation Contribution (+/-): 0.1187 % / 1.6801 % ||T1||/||T2|| : 7.3887 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 | | 0.700146 | | 3 2 | 1 2 | 9 | | -0.700146 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.073766 | | 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.043204 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | 0.043204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.198193 Printed all double excitations greater than 0.026824 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4188 % Double Excitation Contribution (+/-): 0.0735 % / 0.5077 % ||T1||/||T2|| : 13.0791 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 | | 0.701276 | | 3 2 | 2 2 | 10 | | 0.701276 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | -0.019594 | | 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | 0.019594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.199418 Printed all double excitations greater than 0.015247 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 : -460.2349123538249387 Iter. 1: Coupled cluster CC3 energy : -460.2371616323953845 Iter. 2: Coupled cluster CC3 energy : -460.2373076212613228 Iter. 3: Coupled cluster CC3 energy : -460.2373402480575919 Iter. 4: Coupled cluster CC3 energy : -460.2373401598729288 Iter. 5: Coupled cluster CC3 energy : -460.2373395003702399 Iter. 6: Coupled cluster CC3 energy : -460.2373393841939446 Iter. 7: Coupled cluster CC3 energy : -460.2373393335651599 Iter. 8: Coupled cluster CC3 energy : -460.2373393362287857 CC3 energy converged to within 0.10D-07 is -460.237339336229 Final 2-norm of the CC vector function: 1.57828459D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0648917192 Total RSTAR energy: -460.2349123538 Total CC3 energy: -460.2373393362 +--------------------------------------------+ ! 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= 0.850852 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5382156952 14.6455940694 2 0.7958260587 21.6555286468 3 0.8388012793 22.8249438867 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.699123641046583 @@ 1 2 -459.441513277556339 @@ 1 3 -459.398538056932296 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5270 % Double Excitation Contribution : 4.4730 % ||T1||/||T2|| : 4.6213 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 | | 0.968626 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | -0.058157 | | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.068862 | | 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | 0.075418 | | 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | -0.047276 | | 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.043932 | | 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | -0.047276 | | 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.043932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.195476 Printed all double excitations greater than 0.042299 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.6555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6562 % Double Excitation Contribution : 5.3438 % ||T1||/||T2|| : 4.2087 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 | | 0.890447 | | 2 2 | 2 2 | 45 | | -0.232104 | | 3 3 | 2 2 | 51 | | -0.232104 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 4 | 34 26 | 587 | -0.055444 | | 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.047738 | | 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | 0.049425 | | 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | -0.047713 | | 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | -0.047713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.194583 Printed all double excitations greater than 0.046233 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 58.9807 % Double Excitation Contribution : 41.0193 % ||T1||/||T2|| : 1.1991 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 25 | | -0.670931 | | 1 1 | 2 5 | 34 | | -0.218800 | | 2 2 | 1 2 | 44 | | 0.191541 | | 3 3 | 1 2 | 50 | | 0.191541 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.150404 | | 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | 0.264595 | | 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | -0.248173 | | 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | 0.264595 | | 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | -0.248173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9259 Printed all single excitations greater than 0.153598 Printed all double excitations greater than 0.128093 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= 0.838801 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.538222 14.645763 2 0.795838 21.655858 3 0.838948 22.828933 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= 0.838948 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.538222 14.645762 2 0.795838 21.655854 3 0.838947 22.828902 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.398392598969451 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5282 % Double Excitation Contribution : 4.4718 % ||T1||/||T2|| : 4.6219 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 | | 0.968632 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | -0.058156 | | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.068842 | | 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | 0.075414 | | 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | -0.047274 | | 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.043930 | | 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | -0.047274 | | 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.043930 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.195477 Printed all double excitations greater than 0.042293 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.6559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6622 % Double Excitation Contribution : 5.3378 % ||T1||/||T2|| : 4.2112 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 | | 0.890521 | | 2 2 | 2 2 | 45 | | -0.232108 | | 3 3 | 2 2 | 51 | | -0.232108 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 4 | 34 26 | 587 | -0.055449 | | 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.047674 | | 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | 0.049424 | | 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | -0.047720 | | 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | -0.047720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.194589 Printed all double excitations greater than 0.046207 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 59.0749 % Double Excitation Contribution : 40.9251 % ||T1||/||T2|| : 1.2015 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 25 | | -0.671572 | | 1 1 | 2 5 | 34 | | -0.218375 | | 2 2 | 1 2 | 44 | | 0.191850 | | 3 3 | 1 2 | 50 | | 0.191850 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.150356 | | 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | 0.263976 | | 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | -0.247916 | | 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | 0.263976 | | 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | -0.247916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9259 Printed all single excitations greater than 0.153720 Printed all double excitations greater than 0.127945 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= 0.795838 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.538261 14.646821 2 0.795891 21.657283 Converged root to diff. -0.000053 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.441448795556084 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6468 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5390 % Double Excitation Contribution : 4.4610 % ||T1||/||T2|| : 4.6278 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 | | 0.968690 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | -0.058090 | | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.068656 | | 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | 0.075345 | | 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | -0.047232 | | 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.043849 | | 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | -0.047232 | | 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.043849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.195488 Printed all double excitations greater than 0.042242 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.6573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6895 % Double Excitation Contribution : 5.3105 % ||T1||/||T2|| : 4.2226 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 | | 0.890774 | | 2 2 | 2 2 | 45 | | -0.232142 | | 3 3 | 2 2 | 51 | | -0.232142 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 4 | 34 26 | 587 | -0.055421 | | 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.047428 | | 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | 0.049402 | | 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | -0.047710 | | 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | -0.047710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.194617 Printed all double excitations greater than 0.046089 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.538261 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.538457 14.652168 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.538457 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.538457 14.652166 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 -459.698882110196450 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5885 % Double Excitation Contribution : 4.4115 % ||T1||/||T2|| : 4.6549 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 | | 0.968956 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | -0.057815 | | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.067741 | | 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | 0.075046 | | 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | -0.047052 | | 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.043522 | | 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | -0.047052 | | 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.043522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.195539 Printed all double excitations greater than 0.042007 -------------------------- 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= 0.756616 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4737183518 12.8905320769 2 0.6950344565 18.9128496359 3 0.7549543640 20.5433532601 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.763620984473732 @@ 1 2 -459.542304879695507 @@ 1 3 -459.482384972218824 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0537 % Double Excitation Contribution (+/-): 0.1787 % / 0.7677 % ||T1||/||T2|| : 10.2309 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 | | 0.950750 | | 1 1 | 2 5 | 34 | | -0.245649 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.020267 | | 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.027220 | | 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | 0.019957 | | 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.022438 | | 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.022438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.199051 Printed all double excitations greater than 0.019456 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1344 % Double Excitation Contribution (+/-): 0.1402 % / 0.7254 % ||T1||/||T2|| : 10.7014 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 | | 0.246702 | | 1 1 | 2 5 | 34 | | 0.938755 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.020574 | | 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | -0.024058 | | 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | 0.019390 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | -0.023245 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | -0.023245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.199132 Printed all double excitations greater than 0.018608 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5235 % Double Excitation Contribution (+/-): 0.1089 % / 0.3676 % ||T1||/||T2|| : 14.4522 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 25 | | 0.286687 | | 1 1 | 3 5 | 35 | | -0.202728 | | 2 2 | 1 2 | 44 | | 0.651579 | | 3 3 | 1 2 | 50 | | 0.651579 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | -0.016369 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.014551 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.014551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.199523 Printed all double excitations greater than 0.013806 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= 0.754954 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.473718 12.890526 2 0.695035 18.912855 3 0.754955 20.543374 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 -459.482384222907854 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0537 % Double Excitation Contribution (+/-): 0.1787 % / 0.7677 % ||T1||/||T2|| : 10.2309 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 | | 0.950750 | | 1 1 | 2 5 | 34 | | -0.245648 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.020267 | | 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.027220 | | 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | 0.019957 | | 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.022438 | | 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.022438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.199051 Printed all double excitations greater than 0.019456 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1344 % Double Excitation Contribution (+/-): 0.1402 % / 0.7254 % ||T1||/||T2|| : 10.7014 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 | | 0.246701 | | 1 1 | 2 5 | 34 | | 0.938756 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.020574 | | 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | -0.024058 | | 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | 0.019390 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | -0.023245 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | -0.023245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.199132 Printed all double excitations greater than 0.018608 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5235 % Double Excitation Contribution (+/-): 0.1089 % / 0.3676 % ||T1||/||T2|| : 14.4522 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 25 | | 0.286687 | | 1 1 | 3 5 | 35 | | -0.202728 | | 2 2 | 1 2 | 44 | | 0.651580 | | 3 3 | 1 2 | 50 | | 0.651579 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | -0.016368 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.014551 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.014551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.199523 Printed all double excitations greater than 0.013806 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= 0.695035 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.473746 12.891283 2 0.695070 18.913816 Converged root to diff. -0.000035 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.542269380064909 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0553 % Double Excitation Contribution (+/-): 0.1783 % / 0.7664 % ||T1||/||T2|| : 10.2397 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 | | 0.950760 | | 1 1 | 2 5 | 34 | | -0.245654 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.020231 | | 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.027192 | | 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | 0.019940 | | 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.022420 | | 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.022420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.199053 Printed all double excitations greater than 0.019439 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1357 % Double Excitation Contribution (+/-): 0.1400 % / 0.7243 % ||T1||/||T2|| : 10.7098 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 | | 0.246728 | | 1 1 | 2 5 | 34 | | 0.938760 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.020547 | | 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | -0.024044 | | 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | 0.019375 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | -0.023232 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | -0.023232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.199134 Printed all double excitations greater than 0.018594 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.473746 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.473852 12.894158 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.473852 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.473852 12.894158 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.763487741482493 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0617 % Double Excitation Contribution (+/-): 0.1773 % / 0.7610 % ||T1||/||T2|| : 10.2747 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 | | 0.950793 | | 1 1 | 2 5 | 34 | | -0.245654 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.020082 | | 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.027075 | | 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | 0.019873 | | 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.022360 | | 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.022360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.199059 Printed all double excitations greater than 0.019374 ******************************************************************************* -------------------------- 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= 0.822043 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3571639122 9.7189244403 2 0.6054843777 16.4760680349 3 0.8199211087 22.3111883108 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.880175424048048 @@ 2 2 -459.631854958520762 @@ 2 3 -459.417418227525502 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2127 % Double Excitation Contribution : 3.7873 % ||T1||/||T2|| : 5.0402 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 | | 0.968741 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.070152 | | 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | 0.044958 | | 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.054976 | | 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.043560 | | 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | -0.063018 | | 2 2 1 2 | 1 1 4 2 | 10 44 | 1429 | -0.039307 | | 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | 0.039307 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.196176 Printed all double excitations greater than 0.038922 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4761 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3661 % Double Excitation Contribution : 3.6339 % ||T1||/||T2|| : 5.1497 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 | | 0.965544 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.050476 | | 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | 0.070526 | | 2 2 1 2 | 2 1 4 2 | 11 44 | 1430 | -0.038386 | | 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | 0.038386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.196333 Printed all double excitations greater than 0.038125 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8340 % Double Excitation Contribution : 5.1660 % ||T1||/||T2|| : 4.2845 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 | | 0.967110 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.086101 | | 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.055478 | | 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.054685 | | 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | -0.053850 | | 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.048056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.194765 Printed all double excitations greater than 0.045458 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= 0.819921 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.357165 9.718951 2 0.605486 16.476105 3 0.819923 22.311239 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.417416370146270 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2127 % Double Excitation Contribution : 3.7873 % ||T1||/||T2|| : 5.0402 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 | | 0.968742 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.070152 | | 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | 0.044958 | | 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.054976 | | 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.043560 | | 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | -0.063018 | | 2 2 1 2 | 1 1 4 2 | 10 44 | 1429 | -0.039307 | | 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | 0.039307 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.196176 Printed all double excitations greater than 0.038922 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4761 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3661 % Double Excitation Contribution : 3.6339 % ||T1||/||T2|| : 5.1497 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 | | 0.965545 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.050476 | | 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | 0.070526 | | 2 2 1 2 | 2 1 4 2 | 11 44 | 1430 | -0.038386 | | 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | 0.038386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.196333 Printed all double excitations greater than 0.038125 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8340 % Double Excitation Contribution : 5.1660 % ||T1||/||T2|| : 4.2845 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 | | 0.967110 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.086101 | | 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.055478 | | 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.054685 | | 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | -0.053850 | | 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.048056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.194765 Printed all double excitations greater than 0.045458 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= 0.605486 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.357310 9.722894 2 0.605655 16.480722 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= 0.605655 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.357310 9.722892 2 0.605655 16.480719 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 -459.631684043294456 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2471 % Double Excitation Contribution : 3.7529 % ||T1||/||T2|| : 5.0642 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 | | 0.968950 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.069261 | | 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | 0.044766 | | 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.054747 | | 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.043306 | | 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | -0.062718 | | 2 2 1 2 | 1 1 4 2 | 10 44 | 1429 | -0.039240 | | 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | 0.039240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.196211 Printed all double excitations greater than 0.038745 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3924 % Double Excitation Contribution : 3.6076 % ||T1||/||T2|| : 5.1691 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 | | 0.965692 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.050301 | | 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | 0.070325 | | 2 2 1 2 | 2 1 4 2 | 11 44 | 1430 | -0.038341 | | 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | 0.038341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.196359 Printed all double excitations greater than 0.037987 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.357310 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.357463 9.727073 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.357463 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.357463 9.727071 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -459.879876028678552 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2802 % Double Excitation Contribution : 3.7198 % ||T1||/||T2|| : 5.0876 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 | | 0.969150 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.068418 | | 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | 0.044575 | | 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.054527 | | 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.043066 | | 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | -0.062424 | | 2 2 1 2 | 1 1 4 2 | 10 44 | 1429 | -0.039172 | | 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | 0.039172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.196245 Printed all double excitations greater than 0.038574 ******************************************************************************* -------------------------- 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= 0.795821 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3357324304 9.1357441544 2 0.5695791013 15.4990357642 3 0.7936676281 21.5967947638 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.901606905863787 @@ 2 2 -459.667760234900072 @@ 2 3 -459.443671708109093 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0182 % Double Excitation Contribution (+/-): 0.1871 % / 0.7947 % ||T1||/||T2|| : 10.0424 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 | | 0.969693 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.032777 | | 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | -0.021937 | | 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.030433 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.021224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.199016 Printed all double excitations greater than 0.019818 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1027 % Double Excitation Contribution (+/-): 0.1538 % / 0.7436 % ||T1||/||T2|| : 10.5090 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 | | 0.969211 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.022826 | | 1 1 2 1 | 4 7 1 5 | 19 39 | (-) 1273 | 0.020050 | | 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | 0.021820 | | 2 2 1 2 | 2 1 4 2 | 11 44 | (-) 1430 | -0.019994 | | 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | 0.019994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.199101 Printed all double excitations greater than 0.018946 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.5968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5926 % Double Excitation Contribution (+/-): 0.1488 % / 1.2586 % ||T1||/||T2|| : 8.3697 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 | | 0.975242 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.055701 | | 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | 0.032756 | | 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.028654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.198588 Printed all double excitations greater than 0.023727 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= 0.793668 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.335732 9.135735 2 0.569579 15.499040 3 0.793668 21.596813 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.443671027323433 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0182 % Double Excitation Contribution (+/-): 0.1871 % / 0.7947 % ||T1||/||T2|| : 10.0424 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 | | 0.969694 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.032777 | | 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | -0.021937 | | 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.030433 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.021224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.199016 Printed all double excitations greater than 0.019818 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1027 % Double Excitation Contribution (+/-): 0.1538 % / 0.7436 % ||T1||/||T2|| : 10.5090 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 | | 0.969212 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.022825 | | 1 1 2 1 | 4 7 1 5 | 19 39 | (-) 1273 | 0.020050 | | 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | 0.021820 | | 2 2 1 2 | 2 1 4 2 | 11 44 | (-) 1430 | -0.019994 | | 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | 0.019994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.199101 Printed all double excitations greater than 0.018946 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.5968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5926 % Double Excitation Contribution (+/-): 0.1488 % / 1.2586 % ||T1||/||T2|| : 8.3697 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 | | 0.975242 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.055701 | | 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | 0.032756 | | 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.028654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.198588 Printed all double excitations greater than 0.023727 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= 0.569579 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.335862 9.139256 2 0.569728 15.503081 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= 0.569728 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.335862 9.139257 2 0.569728 15.503081 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 -459.667611574937951 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0269 % Double Excitation Contribution (+/-): 0.1856 % / 0.7875 % ||T1||/||T2|| : 10.0877 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 | | 0.969786 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.032343 | | 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | -0.021840 | | 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.030290 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.021102 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.199024 Printed all double excitations greater than 0.019729 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1112 % Double Excitation Contribution (+/-): 0.1520 % / 0.7368 % ||T1||/||T2|| : 10.5598 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 | | 0.969276 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.022313 | | 1 1 2 1 | 4 7 1 5 | 19 39 | (-) 1273 | 0.019957 | | 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | 0.021669 | | 2 2 1 2 | 2 1 4 2 | 11 44 | (-) 1430 | -0.019972 | | 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | 0.019972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.199109 Printed all double excitations greater than 0.018855 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.335862 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.335984 9.142600 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.335984 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.335984 9.142600 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -459.901354946089043 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0345 % Double Excitation Contribution (+/-): 0.1843 % / 0.7813 % ||T1||/||T2|| : 10.1276 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 | | 0.969865 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.031977 | | 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | -0.021749 | | 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.030166 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.020997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.199032 Printed all double excitations greater than 0.019652 ******************************************************************************* -------------------------- 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= 0.822043 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3571639122 9.7189244403 2 0.6054843777 16.4760680349 3 0.8199211087 22.3111883108 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.880175424048048 @@ 3 2 -459.631854958520762 @@ 3 3 -459.417418227525502 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2127 % Double Excitation Contribution : 3.7873 % ||T1||/||T2|| : 5.0402 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 | | 0.968741 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | 0.039307 | | 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.063018 | | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.070152 | | 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | 0.044958 | | 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.043560 | | 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.054976 | | 3 3 1 3 | 3 1 5 1 | 15 47 | 1533 | 0.039307 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.196176 Printed all double excitations greater than 0.038922 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4761 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3661 % Double Excitation Contribution : 3.6339 % ||T1||/||T2|| : 5.1497 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 | | 0.965544 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | 0.038386 | | 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.050476 | | 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | 0.070526 | | 4 3 2 3 | 1 1 1 1 | 16 47 | 1534 | 0.038386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.196333 Printed all double excitations greater than 0.038125 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8340 % Double Excitation Contribution : 5.1660 % ||T1||/||T2|| : 4.2845 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 | | 0.967110 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.086101 | | 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.055478 | | 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | -0.053850 | | 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.048056 | | 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | 0.054685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.194765 Printed all double excitations greater than 0.045458 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= 0.819921 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.357165 9.718951 2 0.605486 16.476105 3 0.819923 22.311239 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.417416370146270 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2127 % Double Excitation Contribution : 3.7873 % ||T1||/||T2|| : 5.0402 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 | | 0.968742 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | 0.039307 | | 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.063018 | | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.070152 | | 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | 0.044958 | | 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.043560 | | 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.054976 | | 3 3 1 3 | 3 1 5 1 | 15 47 | 1533 | 0.039307 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.196176 Printed all double excitations greater than 0.038922 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4761 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3661 % Double Excitation Contribution : 3.6339 % ||T1||/||T2|| : 5.1497 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 | | 0.965545 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | 0.038386 | | 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.050476 | | 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | 0.070526 | | 4 3 2 3 | 1 1 1 1 | 16 47 | 1534 | 0.038386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.196333 Printed all double excitations greater than 0.038125 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8340 % Double Excitation Contribution : 5.1660 % ||T1||/||T2|| : 4.2845 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 | | 0.967110 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.086101 | | 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.055478 | | 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | -0.053850 | | 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.048056 | | 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | 0.054685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.194765 Printed all double excitations greater than 0.045458 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= 0.605486 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.357310 9.722894 2 0.605655 16.480722 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= 0.605655 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.357310 9.722892 2 0.605655 16.480719 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 -459.631684043294456 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2471 % Double Excitation Contribution : 3.7529 % ||T1||/||T2|| : 5.0642 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 | | 0.968950 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | 0.039240 | | 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.062718 | | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.069261 | | 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | 0.044766 | | 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.043306 | | 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.054747 | | 3 3 1 3 | 3 1 5 1 | 15 47 | 1533 | 0.039240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.196211 Printed all double excitations greater than 0.038745 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3924 % Double Excitation Contribution : 3.6076 % ||T1||/||T2|| : 5.1691 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 | | 0.965692 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | 0.038341 | | 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.050301 | | 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | 0.070325 | | 4 3 2 3 | 1 1 1 1 | 16 47 | 1534 | 0.038341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.196359 Printed all double excitations greater than 0.037987 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.357310 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.357463 9.727073 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.357463 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.357463 9.727071 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -459.879876028678552 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2802 % Double Excitation Contribution : 3.7198 % ||T1||/||T2|| : 5.0876 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 | | 0.969150 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | 0.039172 | | 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.062424 | | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.068418 | | 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | 0.044575 | | 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.043066 | | 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.054527 | | 3 3 1 3 | 3 1 5 1 | 15 47 | 1533 | 0.039172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.196245 Printed all double excitations greater than 0.038574 ******************************************************************************* -------------------------- 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= 0.795821 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3357324304 9.1357441544 2 0.5695791013 15.4990357642 3 0.7936676281 21.5967947638 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.901606905863787 @@ 3 2 -459.667760234900072 @@ 3 3 -459.443671708109093 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0182 % Double Excitation Contribution (+/-): 0.1871 % / 0.7947 % ||T1||/||T2|| : 10.0424 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 | | 0.969693 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.032777 | | 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | -0.021937 | | 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.021224 | | 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.030433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.199016 Printed all double excitations greater than 0.019818 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1027 % Double Excitation Contribution (+/-): 0.1538 % / 0.7436 % ||T1||/||T2|| : 10.5090 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 | | 0.969211 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | 0.019994 | | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.022826 | | 1 2 3 2 | 7 2 1 1 | 24 42 | (-) 1377 | 0.020050 | | 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | 0.021820 | | 4 3 2 3 | 1 1 1 1 | 16 47 | (-) 1534 | 0.019994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.199101 Printed all double excitations greater than 0.018946 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.5968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5926 % Double Excitation Contribution (+/-): 0.1488 % / 1.2586 % ||T1||/||T2|| : 8.3697 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 | | 0.975242 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.055701 | | 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.032756 | | 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | -0.028654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.198588 Printed all double excitations greater than 0.023727 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= 0.793668 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.335732 9.135735 2 0.569579 15.499040 3 0.793668 21.596813 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.443671027323433 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0182 % Double Excitation Contribution (+/-): 0.1871 % / 0.7947 % ||T1||/||T2|| : 10.0424 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 | | 0.969694 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.032777 | | 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | -0.021937 | | 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.021224 | | 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.030433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.199016 Printed all double excitations greater than 0.019818 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1027 % Double Excitation Contribution (+/-): 0.1538 % / 0.7436 % ||T1||/||T2|| : 10.5090 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 | | 0.969212 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | 0.019994 | | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.022825 | | 1 2 3 2 | 7 2 1 1 | 24 42 | (-) 1377 | 0.020050 | | 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | 0.021820 | | 4 3 2 3 | 1 1 1 1 | 16 47 | (-) 1534 | 0.019994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.199101 Printed all double excitations greater than 0.018946 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.5968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5926 % Double Excitation Contribution (+/-): 0.1488 % / 1.2586 % ||T1||/||T2|| : 8.3697 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 | | 0.975242 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.055701 | | 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.032756 | | 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | -0.028654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.198588 Printed all double excitations greater than 0.023727 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= 0.569579 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.335862 9.139256 2 0.569728 15.503081 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= 0.569728 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.335862 9.139257 2 0.569728 15.503081 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 -459.667611574937951 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0269 % Double Excitation Contribution (+/-): 0.1856 % / 0.7875 % ||T1||/||T2|| : 10.0877 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 | | 0.969786 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.032343 | | 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | -0.021840 | | 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.021102 | | 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.030290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.199024 Printed all double excitations greater than 0.019729 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1112 % Double Excitation Contribution (+/-): 0.1520 % / 0.7368 % ||T1||/||T2|| : 10.5598 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 | | 0.969276 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | 0.019972 | | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.022313 | | 1 2 3 2 | 7 2 1 1 | 24 42 | (-) 1377 | 0.019957 | | 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | 0.021669 | | 4 3 2 3 | 1 1 1 1 | 16 47 | (-) 1534 | 0.019972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.199109 Printed all double excitations greater than 0.018855 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.335862 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.335984 9.142600 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.335984 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.335984 9.142600 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -459.901354946089043 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0345 % Double Excitation Contribution (+/-): 0.1843 % / 0.7813 % ||T1||/||T2|| : 10.1276 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 | | 0.969865 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.031977 | | 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | -0.021749 | | 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.020997 | | 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.030166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.199032 Printed all double excitations greater than 0.019652 ******************************************************************************* -------------------------- 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= 0.912151 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8440983763 22.9690852298 2 0.8471318995 23.0516315952 3 0.8680596586 23.6211048875 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.393240959879563 @@ 4 2 -459.390207436678793 @@ 4 3 -459.369279677622501 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.9691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.9875 % Double Excitation Contribution : 25.0125 % ||T1||/||T2|| : 1.7315 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 | | 0.610879 | | 3 2 | 1 2 | 9 | | 0.610879 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.394684 | | 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.167777 | | 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.167777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.173191 Printed all double excitations greater than 0.100025 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7938 % Double Excitation Contribution : 3.2062 % ||T1||/||T2|| : 5.4945 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 | | -0.695024 | | 3 2 | 1 2 | 9 | | 0.695024 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.036337 | | 1 1 3 2 | 3 3 2 2 | 28 26 | 853 | -0.036337 | | 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.036337 | | 1 1 3 2 | 7 7 1 2 | 24 30 | 981 | -0.036337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.196768 Printed all double excitations greater than 0.035812 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.6211 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.4037 % Double Excitation Contribution : 74.5963 % ||T1||/||T2|| : 0.5836 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 | | 0.347286 | | 3 2 | 1 2 | 9 | | 0.347286 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | -0.755744 | | 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.247832 | | 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | 0.247832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.100804 Printed all double excitations greater than 0.172738 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= 0.868060 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.844476 22.979371 2 0.847169 23.052629 3 0.869386 23.657199 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= 0.869386 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.844466 22.979081 2 0.847168 23.052601 3 0.869346 23.656117 Converged root to diff. 0.000040 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.367992990721575 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.9791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.0848 % Double Excitation Contribution : 22.9152 % ||T1||/||T2|| : 1.8341 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 | | 0.619490 | | 3 2 | 1 2 | 9 | | 0.619490 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.373931 | | 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.161314 | | 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.161314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.175596 Printed all double excitations greater than 0.095740 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7971 % Double Excitation Contribution : 3.2029 % ||T1||/||T2|| : 5.4974 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 | | -0.695036 | | 3 2 | 1 2 | 9 | | 0.695036 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.036311 | | 1 1 3 2 | 3 3 2 2 | 28 26 | 853 | -0.036311 | | 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.036311 | | 1 1 3 2 | 7 7 1 2 | 24 30 | 981 | -0.036311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.196771 Printed all double excitations greater than 0.035793 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.6561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.3946 % Double Excitation Contribution : 76.6054 % ||T1||/||T2|| : 0.5526 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 | | 0.331666 | | 3 2 | 1 2 | 9 | | 0.331666 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | -0.764763 | | 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.253206 | | 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | 0.253206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.096736 Printed all double excitations greater than 0.175049 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= 0.847168 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.844639 22.983797 2 0.847187 23.053139 Converged root to diff. -0.000020 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.390152028024488 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.9838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.0529 % Double Excitation Contribution : 21.9471 % ||T1||/||T2|| : 1.8858 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 | | 0.623411 | | 3 2 | 1 2 | 9 | | 0.623411 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.364036 | | 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.158158 | | 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.158158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.176695 Printed all double excitations greater than 0.093696 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7987 % Double Excitation Contribution : 3.2013 % ||T1||/||T2|| : 5.4988 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 | | -0.695042 | | 3 2 | 1 2 | 9 | | 0.695042 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.036311 | | 1 1 3 2 | 3 3 2 2 | 28 26 | 853 | -0.036311 | | 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.036311 | | 1 1 3 2 | 7 7 1 2 | 24 30 | 981 | -0.036311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.196773 Printed all double excitations greater than 0.035784 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.844639 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.844657 22.984293 Converged root to diff. -0.000018 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.392682074129652 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.9843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.0529 % Double Excitation Contribution : 21.9471 % ||T1||/||T2|| : 1.8858 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 | | 0.623411 | | 3 2 | 1 2 | 9 | | 0.623411 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.364036 | | 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.158158 | | 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.158158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.176695 Printed all double excitations greater than 0.093696 ******************************************************************************* -------------------------- 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= 0.875692 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8054188446 21.9165616316 2 0.8119234035 22.0935596828 3 0.8510202254 23.1574383251 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.431920491582559 @@ 4 2 -459.425415932686519 @@ 4 3 -459.386319110780676 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.9166 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.2682 % Double Excitation Contribution (+/-): 0.7609 % / 83.9708 % ||T1||/||T2|| : 0.4245 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 | | -0.264782 | | 2 3 | 2 2 | 16 | | 0.078311 | | 3 2 | 1 2 | 9 | | 0.264782 | | 3 2 | 2 2 | 10 | | -0.078311 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.791798 | | 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | -0.282423 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.282423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.078149 Printed all double excitations greater than 0.184100 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2838 % Double Excitation Contribution (+/-): 0.1027 % / 0.6135 % ||T1||/||T2|| : 11.7736 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 | | 0.703176 | | 3 2 | 1 2 | 9 | | 0.703176 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.017178 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.017178 | | 1 1 3 2 | 3 3 2 2 | 28 26 | (-) 853 | -0.019138 | | 1 1 3 2 | 7 7 1 2 | 24 30 | (-) 981 | -0.019138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.199282 Printed all double excitations greater than 0.016926 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1574 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0501 % Double Excitation Contribution (+/-): 0.2953 % / 1.6546 % ||T1||/||T2|| : 7.0912 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 | | 0.700083 | | 3 2 | 1 2 | 9 | | -0.700083 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.092091 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | 0.042175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.198041 Printed all double excitations greater than 0.027928 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= 0.851020 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.806329 21.941325 2 0.811938 22.093968 3 0.851091 23.159352 Converged root to diff. -0.000070 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.386248776290472 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.9413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.8820 % Double Excitation Contribution (+/-): 0.7556 % / 83.3624 % ||T1||/||T2|| : 0.4345 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 | | -0.270441 | | 3 2 | 1 2 | 9 | | 0.270441 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.788276 | | 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | -0.282140 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.282140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.079704 Printed all double excitations greater than 0.183432 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0940 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2838 % Double Excitation Contribution (+/-): 0.1027 % / 0.6135 % ||T1||/||T2|| : 11.7736 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 | | 0.703176 | | 3 2 | 1 2 | 9 | | 0.703176 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.017178 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.017178 | | 1 1 3 2 | 3 3 2 2 | 28 26 | (-) 853 | -0.019138 | | 1 1 3 2 | 7 7 1 2 | 24 30 | (-) 981 | -0.019138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.199282 Printed all double excitations greater than 0.016926 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0110 % Double Excitation Contribution (+/-): 0.2961 % / 1.6929 % ||T1||/||T2|| : 7.0198 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 | | 0.699945 | | 3 2 | 1 2 | 9 | | -0.699945 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.093828 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | 0.042268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.198001 Printed all double excitations greater than 0.028206 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= 0.811938 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.807727 21.979371 2 0.811978 22.095053 Converged root to diff. -0.000040 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.425361065721461 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.9794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.8969 % Double Excitation Contribution (+/-): 0.7456 % / 82.3575 % ||T1||/||T2|| : 0.4509 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 | | -0.279475 | | 3 2 | 1 2 | 9 | | 0.279475 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.782544 | | 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | -0.281521 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.281521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.082212 Printed all double excitations greater than 0.182322 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2847 % Double Excitation Contribution (+/-): 0.1026 % / 0.6127 % ||T1||/||T2|| : 11.7814 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 | | 0.703180 | | 3 2 | 1 2 | 9 | | 0.703180 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.017172 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.017172 | | 1 1 3 2 | 3 3 2 2 | 28 26 | (-) 853 | -0.019113 | | 1 1 3 2 | 7 7 1 2 | 24 30 | (-) 981 | -0.019113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.199283 Printed all double excitations greater than 0.016915 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.807727 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.807873 21.983354 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.807873 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.807869 21.983236 Converged root to diff. 0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.429470270837896 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.9832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.9976 % Double Excitation Contribution (+/-): 0.7453 % / 82.2571 % ||T1||/||T2|| : 0.4525 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 | | -0.280361 | | 3 2 | 1 2 | 9 | | 0.280361 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.781948 | | 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | -0.281495 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.281495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.082456 Printed all double excitations greater than 0.182211 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -460.0648917192 Total MP2 energy: -460.2200708183 Total CC2 energy: -460.2204566347 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5452302 | 14.83647 | 119664.201 | 97.47 | | ^1A1 | 2 | 0.8066769 | 21.95080 | 177045.114 | 97.83 | | ^1A1 | 3 | 0.8574717 | 23.33299 | 188193.287 | 98.69 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4780030 | 13.00712 | 104909.527 | 99.40 | | ^3A1 | 2 | 0.7005187 | 19.06208 | 153746.089 | 99.49 | | ^3A1 | 3 | 0.7589541 | 20.65219 | 166571.159 | 99.77 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3620048 | 9.85065 | 79450.874 | 97.72 | | ^1B1 | 2 | 0.6125077 | 16.66718 | 134429.898 | 97.96 | | ^1B1 | 3 | 0.8318469 | 22.63571 | 182569.297 | 97.90 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3392012 | 9.23013 | 74446.055 | 99.34 | | ^3B1 | 2 | 0.5745060 | 15.63310 | 126089.491 | 99.44 | | ^3B1 | 3 | 0.8037621 | 21.87148 | 176405.383 | 99.45 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3620048 | 9.85065 | 79450.874 | 97.72 | | ^1B2 | 2 | 0.6125077 | 16.66718 | 134429.898 | 97.96 | | ^1B2 | 3 | 0.8318469 | 22.63571 | 182569.297 | 97.90 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3392012 | 9.23013 | 74446.055 | 99.34 | | ^3B2 | 2 | 0.5745060 | 15.63310 | 126089.491 | 99.44 | | ^3B2 | 3 | 0.8037621 | 21.87148 | 176405.383 | 99.45 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8567510 | 23.31338 | 188035.100 | 98.54 | | ^1A2 | 2 | 0.8574719 | 23.33300 | 188193.329 | 98.54 | | ^1A2 | 3 | 0.9180938 | 24.98260 | 201498.306 | 98.60 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8187329 | 22.27886 | 179691.103 | 99.62 | | ^3A2 | 2 | 0.8595866 | 23.39054 | 188657.459 | 99.57 | | ^3A2 | 3 | 0.8798235 | 23.94121 | 193098.933 | 99.69 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.6752264131 2 ^1A1 -459.4137797325 3 ^1A1 -459.3629849175 1 ^3A1 -459.7424536561 2 ^3A1 -459.5199379015 3 ^3A1 -459.4615025847 1 ^1B1 -459.8584518125 2 ^1B1 -459.6079489441 3 ^1B1 -459.3886097013 1 ^3B1 -459.8812554485 2 ^3B1 -459.6459506386 3 ^3B1 -459.4166945619 1 ^1B2 -459.8584518125 2 ^1B2 -459.6079489441 3 ^1B2 -459.3886097013 1 ^3B2 -459.8812554485 2 ^3B2 -459.6459506386 3 ^3B2 -459.4166945619 1 ^1A2 -459.3637056736 2 ^1A2 -459.3629847279 3 ^1A2 -459.3023627917 1 ^3A2 -459.4017237206 2 ^3A2 -459.3608699948 3 ^3A2 -459.3406331507 Total SCF energy: -460.0648917192 Total RSTAR energy: -460.2204566347 Total CCSD energy: -460.2349123538 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5399133 | 14.69179 | 118497.269 | 96.07 | | ^1A1 | 2 | 0.7981621 | 21.71909 | 175176.323 | 95.66 | | ^1A1 | 3 | 0.8508521 | 23.15286 | 186740.452 | 96.75 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4744915 | 12.91157 | 104138.849 | 99.14 | | ^3A1 | 2 | 0.6961378 | 18.94287 | 152784.593 | 99.21 | | ^3A1 | 3 | 0.7566160 | 20.58857 | 166058.012 | 99.57 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3588092 | 9.76369 | 78749.510 | 96.65 | | ^1B1 | 2 | 0.6074683 | 16.53005 | 133323.870 | 96.72 | | ^1B1 | 3 | 0.8220428 | 22.36892 | 180417.544 | 95.68 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3369939 | 9.17007 | 73961.606 | 99.13 | | ^3B1 | 2 | 0.5711158 | 15.54085 | 125345.434 | 99.20 | | ^3B1 | 3 | 0.7958215 | 21.65540 | 174662.627 | 98.92 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3588092 | 9.76369 | 78749.510 | 96.65 | | ^1B2 | 2 | 0.6074683 | 16.53005 | 133323.870 | 96.72 | | ^1B2 | 3 | 0.8220428 | 22.36892 | 180417.544 | 95.68 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3369939 | 9.17007 | 73961.606 | 99.13 | | ^3B2 | 2 | 0.5711158 | 15.54085 | 125345.434 | 99.20 | | ^3B2 | 3 | 0.7958215 | 21.65540 | 174662.627 | 98.92 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8493741 | 23.11264 | 186416.064 | 96.99 | | ^1A2 | 2 | 0.8508518 | 23.15286 | 186740.392 | 96.21 | | ^1A2 | 3 | 0.9121512 | 24.82090 | 200194.047 | 97.28 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8142281 | 22.15627 | 178702.407 | 99.34 | | ^3A2 | 2 | 0.8491039 | 23.10529 | 186356.773 | 98.20 | | ^3A2 | 3 | 0.8756922 | 23.82880 | 192192.220 | 99.42 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.6949990660 2 ^1A1 -459.4367502922 3 ^1A1 -459.3840602400 1 ^3A1 -459.7604208406 2 ^3A1 -459.5387745182 3 ^3A1 -459.4782963709 1 ^1B1 -459.8761031842 2 ^1B1 -459.6274440978 3 ^1B1 -459.4128695296 1 ^3B1 -459.8979184782 2 ^3B1 -459.6637965278 3 ^3B1 -459.4390908618 1 ^1B2 -459.8761031842 2 ^1B2 -459.6274440978 3 ^1B2 -459.4128695296 1 ^3B2 -459.8979184782 2 ^3B2 -459.6637965278 3 ^3B2 -459.4390908618 1 ^1A2 -459.3855382612 2 ^1A2 -459.3840605135 3 ^1A2 -459.3227611506 1 ^3A2 -459.4206842707 2 ^3A2 -459.3858084122 3 ^3A2 -459.3592201592 Total SCF energy: -460.0648917192 Total RSTAR energy: -460.2349123538 Total CC3 energy: -460.2373393362 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5384572 | 14.65217 | 118177.700 | 95.59 | | ^1A1 | 2 | 0.7958905 | 21.65728 | 174677.781 | 94.69 | | ^1A1 | 3 | 0.8389467 | 22.82890 | 184127.524 | 59.07 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4738516 | 12.89416 | 103998.403 | 99.06 | | ^3A1 | 2 | 0.6950700 | 18.91382 | 152550.221 | 99.14 | | ^3A1 | 3 | 0.7549551 | 20.54337 | 165693.494 | 99.52 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3574633 | 9.72707 | 78454.127 | 96.28 | | ^1B1 | 2 | 0.6056553 | 16.48072 | 132925.971 | 96.39 | | ^1B1 | 3 | 0.8199230 | 22.31124 | 179952.289 | 94.83 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3359844 | 9.14260 | 73740.049 | 99.03 | | ^3B1 | 2 | 0.5697278 | 15.50308 | 125040.789 | 99.11 | | ^3B1 | 3 | 0.7936683 | 21.59681 | 174190.058 | 98.59 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3574633 | 9.72707 | 78454.127 | 96.28 | | ^1B2 | 2 | 0.6056553 | 16.48072 | 132925.971 | 96.39 | | ^1B2 | 3 | 0.8199230 | 22.31124 | 179952.289 | 94.83 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3359844 | 9.14260 | 73740.049 | 99.03 | | ^3B2 | 2 | 0.5697278 | 15.50308 | 125040.789 | 99.11 | | ^3B2 | 3 | 0.7936683 | 21.59681 | 174190.058 | 98.59 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8446573 | 22.98429 | 185380.840 | 78.05 | | ^1A2 | 2 | 0.8471873 | 23.05314 | 185936.120 | 96.80 | | ^1A2 | 3 | 0.8693463 | 23.65612 | 190799.467 | 23.39 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8078691 | 21.98324 | 177306.764 | 17.00 | | ^3A2 | 2 | 0.8119783 | 22.09505 | 178208.630 | 99.28 | | ^3A2 | 3 | 0.8510906 | 23.15935 | 186792.785 | 98.01 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.6988821102 2 ^1A1 -459.4414487956 3 ^1A1 -459.3983925990 1 ^3A1 -459.7634877415 2 ^3A1 -459.5422693801 3 ^3A1 -459.4823842229 1 ^1B1 -459.8798760287 2 ^1B1 -459.6316840433 3 ^1B1 -459.4174163701 1 ^3B1 -459.9013549461 2 ^3B1 -459.6676115749 3 ^3B1 -459.4436710273 1 ^1B2 -459.8798760287 2 ^1B2 -459.6316840433 3 ^1B2 -459.4174163701 1 ^3B2 -459.9013549461 2 ^3B2 -459.6676115749 3 ^3B2 -459.4436710273 1 ^1A2 -459.3926820741 2 ^1A2 -459.3901520280 3 ^1A2 -459.3679929907 1 ^3A2 -459.4294702708 2 ^3A2 -459.4253610657 3 ^3A2 -459.3862487763 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 391.007 116.339 Date and time (Linux) : Thu Jan 16 08:17:53 2020 Host name : nazare094.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 6 minutes 31 seconds Total wall time used in DALTON: 1 minute 56 seconds Date and time (Linux) : Thu Jan 16 08:17:53 2020 Host name : nazare094.cluster