************************************************************************ *************** 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 08:16:57 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 2.200 ******************************************************************* *********** 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 0.06162923 Isotope 1 1 : 0.00000000 0.00000000 -2.13837077 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 -2.1383707690 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0616292310 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 : 1.164190 0.000000 Max interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: Cl H 1.164190 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 1.327679 0.000000 1.000000 0.000000 IC 1.327679 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 380648.49 MHz ( 12.697067 cm-1) @ Nuclear repulsion energy : 7.727272727273 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 -1.09067384 -2.77221621 -9.24711792 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 -104.884403 -10.690540 -8.073244 -2.519022 -0.694003 -0.274069 -0.222224 -0.100529 -0.018114 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 08:16:57 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 -459.975213627 1.23D+00 -4.60D+02 5 2 2 0 Virial theorem: -V/T = 2.002981 @ MULPOP H 0.10; Cl -0.10; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -460.072220017 2.54D-01 -9.70D-02 5 2 2 0 Virial theorem: -V/T = 1.999168 @ MULPOP H 0.07; Cl -0.07; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -460.078687768 6.99D-02 -6.47D-03 5 2 2 0 Virial theorem: -V/T = 1.999834 @ MULPOP H 0.09; Cl -0.09; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -460.079280647 1.56D-02 -5.93D-04 5 2 2 0 Virial theorem: -V/T = 1.999653 @ MULPOP H 0.11; Cl -0.11; ----------------------------------------------------------------------------- @ 5 -460.079322923 2.21D-03 -4.23D-05 5 2 2 0 Virial theorem: -V/T = 1.999666 @ MULPOP H 0.12; Cl -0.12; ----------------------------------------------------------------------------- @ 6 -460.079323605 5.20D-04 -6.82D-07 5 2 2 0 Virial theorem: -V/T = 1.999667 @ MULPOP H 0.12; Cl -0.12; ----------------------------------------------------------------------------- @ 7 -460.079323633 9.84D-05 -2.79D-08 5 2 2 0 Virial theorem: -V/T = 1.999669 @ MULPOP H 0.12; Cl -0.12; ----------------------------------------------------------------------------- @ 8 -460.079323634 1.33D-05 -1.40D-09 5 2 2 0 Virial theorem: -V/T = 1.999669 @ MULPOP H 0.12; Cl -0.12; ----------------------------------------------------------------------------- @ 9 -460.079323634 8.54D-07 -2.26D-11 5 2 2 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -460.079323634350 8.54D-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 -104.84080320 -10.56716567 -8.03658878 -1.13792192 -0.64323312 0.17371749 0.48624521 0.72539436 0.94231780 0.97871474 1.42307440 2.63592601 3.25854632 2 B1 -8.03188273 -0.47454852 0.74795624 0.87312300 1.77492467 3 B2 -8.03188273 -0.47454852 0.74795624 0.87312300 1.77492467 4 A2 0.97871474 E(LUMO) : 0.17371749 au (symmetry 1) - E(HOMO) : -0.47454852 au (symmetry 2) ------------------------------------------ gap : 0.64826601 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.020 0.007 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -460.079323634350 @ Nuclear repulsion: 7.727272727273 @ Electronic energy: -467.806596361623 @ Final gradient norm: 0.000000854194 Date and time (Linux) : Thu Jan 16 08:16:57 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 -0.0007 0.0019 -0.3866 0.6445 -0.2283 -1.6074 2 H :s 0.0001 0.0015 -0.0016 0.1777 -0.2378 -1.6796 1.4056 3 H :pz -0.0000 -0.0004 0.0005 -0.0376 0.0306 -0.0068 0.0873 4 Cl :s -1.0000 0.0000 -0.0000 0.0003 0.0027 -0.0210 -0.0176 5 Cl :s -0.0001 1.0017 -0.0054 0.0069 0.0106 -0.1221 -0.1067 6 Cl :s -0.0008 0.0100 0.0031 -0.9027 -0.3126 0.0936 -0.1218 7 Cl :s -0.0003 -0.0001 -0.0008 0.0532 -0.1718 1.2054 0.3038 8 Cl :pz 0.0000 -0.0061 -1.0000 -0.0122 0.0143 0.0060 0.0402 9 Cl :pz -0.0001 -0.0020 -0.0001 0.1194 -0.7657 -0.3639 0.0811 10 Cl :pz 0.0001 0.0018 0.0011 -0.0507 0.1094 -0.7227 -0.6691 11 Cl :dxx 0.0003 -0.0028 -0.0005 0.0035 -0.0129 -0.0130 0.0896 12 Cl :dyy 0.0003 -0.0028 -0.0005 0.0035 -0.0129 -0.0130 0.0896 13 Cl :dzz 0.0003 -0.0023 -0.0002 -0.0097 0.0375 -0.0399 -0.2599 Orbital 8 9 10 11 12 13 1 H :s 0.0669 0.3689 0.0000 1.7219 2.4858 0.7977 2 H :s -0.1438 -1.8844 -0.0000 -0.8467 -0.6629 -0.9459 3 H :pz -0.1562 -0.2315 0.0000 -0.3296 1.7290 0.3516 4 Cl :s 0.1070 -0.1844 -0.0000 0.0647 -0.0083 -0.0191 5 Cl :s 0.6821 -1.2075 -0.0000 0.4139 -0.1115 0.5097 6 Cl :s 1.6185 -2.7957 -0.0000 0.8073 -0.5908 3.4548 7 Cl :s -2.3292 4.8380 0.0000 -1.5431 -0.8377 0.7319 8 Cl :pz 0.1245 0.1106 0.0000 -0.0625 0.3163 0.0960 9 Cl :pz 1.3162 1.0646 0.0000 -0.2842 1.9683 0.6117 10 Cl :pz -1.5378 -1.8913 -0.0000 0.8562 -0.4644 -0.5529 11 Cl :dxx 0.1085 -0.1971 -0.5000 0.3488 0.2973 -1.0482 12 Cl :dyy 0.1085 -0.1971 0.5000 0.3488 0.2973 -1.0482 13 Cl :dzz 0.2613 -0.1407 -0.0000 -0.4491 -0.6615 -1.2350 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 1 H :px -0.0001 -0.0269 -0.0614 -0.3134 1.0857 2 Cl :px -1.0000 0.0013 -0.1903 0.0211 -0.0120 3 Cl :px 0.0023 -0.9685 -1.7954 0.2413 -0.1695 4 Cl :px -0.0005 -0.0272 2.0680 -0.1425 -0.1509 5 Cl :dxz 0.0003 0.0178 0.0636 0.8374 0.6896 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 1 H :py -0.0001 -0.0269 -0.0614 -0.3134 1.0857 2 Cl :py -1.0000 0.0013 -0.1903 0.0211 -0.0120 3 Cl :py 0.0023 -0.9685 -1.7954 0.2413 -0.1695 4 Cl :py -0.0005 -0.0272 2.0680 -0.1425 -0.1509 5 Cl :dyz 0.0003 0.0178 0.0636 0.8374 0.6896 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 : 0.02 seconds Date and time (Linux) : Thu Jan 16 08:16:57 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 : -460.2348848980787466 Iter. 1: Coupled cluster CC2 energy : -460.2348838352584153 Iter. 2: Coupled cluster CC2 energy : -460.2352781931034542 Iter. 3: Coupled cluster CC2 energy : -460.2352892179231958 Iter. 4: Coupled cluster CC2 energy : -460.2352861483080346 Iter. 5: Coupled cluster CC2 energy : -460.2352860150431297 Iter. 6: Coupled cluster CC2 energy : -460.2352861035968203 Iter. 7: Coupled cluster CC2 energy : -460.2352861022161505 CC2 energy converged to within 0.10D-07 is -460.235286102216 Final 2-norm of the CC vector function: 6.68731777D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0793236344 Total MP2 energy: -460.2348848981 Total CC2 energy: -460.2352861022 +--------------------------------------------+ ! 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 0.5290638996 14.3965610437 2 0.8057188455 21.9247250703 3 0.8578462398 23.3431836255 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.706222202615606 @@ 1 2 -459.429567256710243 @@ 1 3 -459.377439862370409 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5195 % Double Excitation Contribution : 2.4805 % ||T1||/||T2|| : 6.2701 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 | | 0.978519 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | 0.046504 | | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.050160 | | 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.053884 | | 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | -0.040231 | | 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | 0.037396 | | 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | -0.040231 | | 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | 0.037396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.197504 Printed all double excitations greater than 0.031499 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7783 % Double Excitation Contribution : 2.2217 % ||T1||/||T2|| : 6.6341 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 | | 0.921381 | | 2 2 | 2 2 | 45 | | 0.236344 | | 3 3 | 2 2 | 51 | | 0.236341 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 4 | 34 26 | 587 | 0.044068 | | 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | -0.040875 | | 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | -0.040875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.197766 Printed all double excitations greater than 0.029811 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6875 % Double Excitation Contribution : 1.3125 % ||T1||/||T2|| : 8.6712 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 | | -0.702397 | | 3 3 | 1 2 | 50 | | 0.702397 | +-----------------------------------------------------------------------------+ | 4 2 3 1 | 1 1 2 4 | 33 10 | 1916 | 0.028618 | | 4 3 2 1 | 1 1 2 4 | 17 10 | 2085 | -0.028618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.198683 Printed all double excitations greater than 0.022913 -------------------------- 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 0.4496185817 12.2347439743 2 0.6985849160 19.0094625530 3 0.7563793785 20.5821298777 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.785667520525976 @@ 1 2 -459.536701186199593 @@ 1 3 -459.478906723683338 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4424 % Double Excitation Contribution (+/-): 0.1508 % / 0.4067 % ||T1||/||T2|| : 13.3546 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 | | 0.953018 | | 1 1 | 2 5 | 34 | | 0.241930 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.016285 | | 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.020990 | | 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.018368 | | 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | 0.015032 | | 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.018368 | | 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | 0.015032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.199442 Printed all double excitations greater than 0.014934 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4925 % Double Excitation Contribution (+/-): 0.1250 % / 0.3825 % ||T1||/||T2|| : 14.0016 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 | | -0.241314 | | 1 1 | 2 5 | 34 | | 0.943455 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.015067 | | 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.017485 | | 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.014564 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | -0.018117 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | -0.018116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.199492 Printed all double excitations greater than 0.014248 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7506 % Double Excitation Contribution (+/-): 0.0727 % / 0.1766 % ||T1||/||T2|| : 20.0004 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 | | -0.300082 | | 1 1 | 3 5 | 35 | | -0.208769 | | 2 2 | 1 2 | 44 | | 0.646621 | | 3 3 | 1 2 | 50 | | 0.646617 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | -0.010123 | | 1 2 2 1 | 5 1 2 4 | 28 10 | (-) 1766 | 0.010074 | | 4 2 3 1 | 1 1 2 4 | 33 10 | (-) 1916 | -0.010073 | | 4 1 3 2 | 1 5 2 2 | 33 28 | (+) 1934 | 0.010454 | | 4 3 2 1 | 1 1 2 4 | 17 10 | (-) 2085 | -0.010073 | | 1 3 3 1 | 5 1 2 4 | 30 10 | (-) 2384 | -0.010073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.199750 Printed all double excitations greater than 0.009987 ******************************************************************************* -------------------------- 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 0.3455296533 9.4023401510 2 0.6149151953 16.7326936347 3 0.8290166960 22.5586918301 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.889756448949868 @@ 2 2 -459.620370906957930 @@ 2 3 -459.406269406260037 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6438 % Double Excitation Contribution : 2.3562 % ||T1||/||T2|| : 6.4375 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 | | 0.976224 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.053989 | | 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | -0.037495 | | 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | 0.043060 | | 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | 0.038166 | | 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | -0.042390 | | 2 2 1 2 | 1 1 4 2 | 10 44 | 1429 | 0.032550 | | 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | -0.032550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.197630 Printed all double excitations greater than 0.030700 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7657 % Double Excitation Contribution : 2.2343 % ||T1||/||T2|| : 6.6149 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 | | 0.973623 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.030602 | | 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | 0.039945 | | 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.047832 | | 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | 0.033830 | | 2 2 1 2 | 2 1 4 2 | 11 44 | 1430 | 0.032083 | | 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | -0.032083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.197753 Printed all double excitations greater than 0.029895 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.5587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8871 % Double Excitation Contribution : 2.1129 % ||T1||/||T2|| : 6.8065 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 | | 0.983813 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.037315 | | 2 2 1 2 | 3 1 4 2 | 12 44 | 1431 | 0.031595 | | 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | 0.035992 | | 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.033672 | | 1 2 2 2 | 8 1 2 1 | 31 41 | 1351 | 0.029988 | | 2 3 1 3 | 2 3 3 2 | 8 52 | 1691 | -0.031595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.197876 Printed all double excitations greater than 0.029072 ******************************************************************************* -------------------------- 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 0.3216521793 8.7526010332 2 0.5801383588 15.7863677760 3 0.8005770116 21.7848086531 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.913633922903955 @@ 2 2 -459.655147743423754 @@ 2 3 -459.434709090586125 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3299 % Double Excitation Contribution (+/-): 0.1752 % / 0.4950 % ||T1||/||T2|| : 12.1748 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 | | 0.972441 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.024779 | | 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | 0.017827 | | 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.024090 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | 0.017887 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | -0.018130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.199329 Printed all double excitations greater than 0.016372 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3733 % Double Excitation Contribution (+/-): 0.1631 % / 0.4636 % ||T1||/||T2|| : 12.5920 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 | | 0.971888 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.016940 | | 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | 0.020381 | | 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | -0.017126 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.199372 Printed all double excitations greater than 0.015833 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4482 % Double Excitation Contribution (+/-): 0.1349 % / 0.4169 % ||T1||/||T2|| : 13.4249 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 | | 0.978829 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.018137 | | 2 2 1 2 | 3 1 4 2 | 12 44 | (-) 1431 | 0.015171 | | 2 3 1 3 | 2 3 3 2 | 8 52 | (-) 1691 | -0.015171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.199447 Printed all double excitations greater than 0.014857 ******************************************************************************* -------------------------- 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 0.3455296533 9.4023401510 2 0.6149151953 16.7326936347 3 0.8290166960 22.5586918301 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.889756448949868 @@ 3 2 -459.620370906957930 @@ 3 3 -459.406269406260037 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6438 % Double Excitation Contribution : 2.3562 % ||T1||/||T2|| : 6.4375 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 | | 0.976224 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | -0.032550 | | 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.042390 | | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.053989 | | 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.037495 | | 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | 0.038166 | | 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | 0.043060 | | 3 3 1 3 | 3 1 5 1 | 15 47 | 1533 | -0.032550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.197630 Printed all double excitations greater than 0.030700 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7657 % Double Excitation Contribution : 2.2343 % ||T1||/||T2|| : 6.6149 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 | | 0.973623 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | -0.032083 | | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.030602 | | 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | 0.039945 | | 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.047832 | | 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | 0.033830 | | 4 3 2 3 | 1 1 1 1 | 16 47 | 1534 | -0.032083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.197753 Printed all double excitations greater than 0.029895 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.5587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8871 % Double Excitation Contribution : 2.1129 % ||T1||/||T2|| : 6.8065 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 | | 0.983813 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 1 4 | 1 27 | 859 | -0.031595 | | 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | 0.035992 | | 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.033672 | | 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | -0.037315 | | 1 2 3 2 | 5 1 2 2 | 30 44 | 1449 | 0.029988 | | 4 3 2 3 | 1 1 2 1 | 17 47 | 1535 | -0.031595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.197876 Printed all double excitations greater than 0.029072 ******************************************************************************* -------------------------- 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 0.3216521793 8.7526010332 2 0.5801383588 15.7863677760 3 0.8005770116 21.7848086531 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.913633922903955 @@ 3 2 -459.655147743423754 @@ 3 3 -459.434709090586125 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3299 % Double Excitation Contribution (+/-): 0.1752 % / 0.4950 % ||T1||/||T2|| : 12.1748 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 | | 0.972441 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.024779 | | 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.017827 | | 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | -0.018130 | | 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.024090 | | 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | -0.017887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.199329 Printed all double excitations greater than 0.016372 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3733 % Double Excitation Contribution (+/-): 0.1631 % / 0.4636 % ||T1||/||T2|| : 12.5920 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 | | 0.971888 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.016940 | | 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | 0.020381 | | 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | -0.017126 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.199372 Printed all double excitations greater than 0.015833 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4482 % Double Excitation Contribution (+/-): 0.1349 % / 0.4169 % ||T1||/||T2|| : 13.4249 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 | | 0.978829 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 1 4 | 1 27 | (-) 859 | -0.015171 | | 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | 0.018137 | | 4 3 2 3 | 1 1 2 1 | 17 47 | (-) 1535 | -0.015171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.199447 Printed all double excitations greater than 0.014857 ******************************************************************************* -------------------------- 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 0.8570812861 23.3223681743 2 0.8578462877 23.3431849280 3 0.9183874483 24.9905937099 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.378204816150571 @@ 4 2 -459.377439814505635 @@ 4 3 -459.316898653893929 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.3224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5323 % Double Excitation Contribution : 1.4677 % ||T1||/||T2|| : 8.1936 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 | | -0.701757 | | 3 2 | 1 2 | 9 | | 0.701757 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | 0.028593 | | 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.028593 | | 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.028593 | | 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.028593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.198527 Printed all double excitations greater than 0.024230 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.3432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5266 % Double Excitation Contribution : 1.4734 % ||T1||/||T2|| : 8.1776 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 | | 0.701824 | | 3 2 | 1 2 | 9 | | 0.701824 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | 0.028594 | | 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | -0.028594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.198521 Printed all double excitations greater than 0.024276 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.9906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5678 % Double Excitation Contribution : 1.4322 % ||T1||/||T2|| : 8.2959 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 | | 0.701720 | | 3 2 | 2 2 | 10 | | -0.701720 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 2 2 4 | 28 11 | 358 | -0.030293 | | 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | 0.030293 | | 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | -0.030293 | | 3 1 1 2 | 2 7 4 2 | 11 30 | 968 | -0.030293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.198563 Printed all double excitations greater than 0.023935 ******************************************************************************* -------------------------- 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 0.8188586786 22.2822781178 2 0.8599544484 23.4005508980 3 0.9240561768 25.1448476578 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.416427423588345 @@ 4 2 -459.375331653835474 @@ 4 3 -459.311229925441353 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.2823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6221 % Double Excitation Contribution (+/-): 0.0924 % / 0.2855 % ||T1||/||T2|| : 16.2372 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 | | 0.704510 | | 3 2 | 1 2 | 9 | | 0.704510 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.013396 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.013396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9965 Printed all single excitations greater than 0.199622 Printed all double excitations greater than 0.012294 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.4006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5645 % Double Excitation Contribution (+/-): 0.0880 % / 0.3475 % ||T1||/||T2|| : 15.1209 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 | | 0.705466 | | 3 2 | 1 2 | 9 | | -0.705466 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 10 10 | (-) 307 | 0.009938 | | 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | -0.010086 | | 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | -0.004538 | | 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | -0.005554 | | 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | -0.004538 | | 3 2 1 1 | 1 1 5 5 | 13 13 | (-) 409 | 0.003157 | | 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | -0.004314 | | 3 2 1 1 | 3 1 5 5 | 15 13 | (-) 411 | -0.002713 | | 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | -0.005554 | | 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | -0.010086 | | 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | -0.004314 | | 3 2 1 1 | 1 3 5 5 | 13 15 | (-) 475 | -0.002713 | | 1 2 3 1 | 7 1 1 4 | 24 10 | (-) 321 | -0.006366 | | 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | -0.008429 | | 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | 0.002972 | | 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | 0.008487 | | 1 2 3 1 | 4 1 2 4 | 29 10 | (-) 326 | -0.004552 | | 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | 0.005877 | | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.008487 | | 1 2 3 1 | 3 1 2 5 | 28 13 | (-) 424 | 0.004092 | | 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | -0.003200 | | 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | -0.004092 | | 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.005940 | | 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | 0.005855 | | 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | -0.005689 | | 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | 0.003165 | | 1 2 3 1 | 8 2 2 5 | 33 14 | (-) 462 | -0.003165 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | -0.005877 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.008487 | | 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | -0.004092 | | 3 1 1 2 | 2 2 5 1 | 14 17 | (-) 542 | -0.003165 | | 3 1 1 2 | 1 3 4 2 | 10 26 | (-) 835 | -0.006366 | | 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | 0.005940 | | 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.008429 | | 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | 0.005855 | | 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | 0.002972 | | 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | -0.005689 | | 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | -0.008487 | | 3 1 1 2 | 1 7 5 2 | 13 30 | (-) 970 | -0.004092 | | 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | -0.003165 | | 3 1 1 2 | 1 8 4 2 | 10 31 | (-) 1000 | -0.004552 | | 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | -0.003200 | | 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | 0.004171 | | 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | 0.005222 | | 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | -0.005540 | | 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | 0.006024 | | 1 1 3 2 | 8 2 2 1 | 33 17 | (-) 561 | -0.011003 | | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.007332 | | 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.007762 | | 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | -0.003217 | | 1 1 3 2 | 3 3 2 2 | 28 26 | (-) 853 | -0.004171 | | 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | 0.004171 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | 0.009513 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | 0.007762 | | 1 1 3 2 | 1 4 2 2 | 26 27 | (-) 884 | 0.004180 | | 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | -0.007976 | | 1 1 3 2 | 4 4 2 2 | 29 27 | (-) 887 | 0.004478 | | 1 1 3 2 | 7 5 1 2 | 24 28 | (+) 915 | -0.003591 | | 1 1 3 2 | 8 5 1 2 | 25 28 | (+) 916 | -0.004693 | | 1 1 3 2 | 8 5 1 2 | 25 28 | (-) 916 | 0.004180 | | 1 1 3 2 | 1 5 2 2 | 26 28 | (-) 917 | -0.003426 | | 1 1 3 2 | 2 5 2 2 | 27 28 | (-) 918 | 0.003587 | | 1 1 3 2 | 3 5 2 2 | 28 28 | (-) 919 | -0.005222 | | 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | 0.005222 | | 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | 0.005958 | | 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | -0.003217 | | 1 1 3 2 | 8 6 1 2 | 25 29 | (+) 949 | 0.007112 | | 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | -0.007976 | | 1 1 3 2 | 1 6 2 2 | 26 29 | (-) 950 | 0.003587 | | 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | 0.005540 | | 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | -0.005540 | | 1 1 3 2 | 7 7 1 2 | 24 30 | (-) 981 | 0.004171 | | 1 1 3 2 | 1 7 2 2 | 26 30 | (-) 983 | 0.005222 | | 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | -0.005540 | | 1 1 3 2 | 3 7 2 2 | 28 30 | (-) 985 | 0.011003 | | 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | -0.006024 | | 1 1 3 2 | 8 8 1 2 | 25 31 | (+) 1015 | -0.003301 | | 1 1 3 2 | 8 8 1 2 | 25 31 | (-) 1015 | 0.004478 | | 1 1 3 2 | 1 8 2 2 | 26 31 | (+) 1016 | 0.003784 | | 1 1 3 2 | 2 8 2 2 | 27 31 | (+) 1017 | -0.003473 | | 1 1 3 2 | 4 8 2 2 | 29 31 | (-) 1019 | 0.002941 | | 4 1 1 1 | 1 5 2 2 | 2 13 | (-) 1295 | 0.008512 | | 4 1 1 1 | 1 8 3 2 | 3 16 | (-) 1347 | 0.004260 | | 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | 0.003304 | | 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | -0.004147 | | 4 1 1 1 | 1 3 3 4 | 3 27 | (+) 1534 | 0.005877 | | 4 1 1 1 | 1 3 3 4 | 3 27 | (-) 1534 | 0.008512 | | 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | 0.010715 | | 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | -0.002919 | | 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | 0.004208 | | 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | -0.004540 | | 3 1 2 1 | 3 3 2 4 | 11 27 | (-) 1542 | 0.004260 | | 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | 0.003252 | | 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | -0.005745 | | 3 1 2 1 | 1 6 2 4 | 9 30 | (-) 1591 | 0.002801 | | 3 1 2 1 | 2 6 2 4 | 10 30 | (+) 1592 | -0.003470 | | 3 1 2 1 | 3 6 2 4 | 11 30 | (+) 1593 | 0.004878 | | 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | -0.005913 | | 3 1 2 1 | 1 2 2 5 | 9 34 | (-) 1659 | -0.002954 | | 3 1 2 1 | 2 2 2 5 | 10 34 | (-) 1660 | -0.002656 | | 2 1 3 1 | 2 4 1 2 | 13 12 | (-) 1289 | -0.008512 | | 2 1 3 1 | 3 7 1 2 | 14 15 | (-) 1341 | -0.004260 | | 2 1 3 1 | 2 2 2 4 | 16 26 | (-) 1530 | -0.003024 | | 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | -0.004857 | | 2 1 3 1 | 2 6 1 4 | 13 30 | (+) 1595 | -0.003656 | | 4 2 1 2 | 1 2 5 2 | 5 45 | (-) 1842 | 0.003024 | | 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.004857 | | 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | -0.003304 | | 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | 0.004147 | | 3 2 2 2 | 1 2 2 2 | 9 45 | (+) 1846 | 0.005877 | | 3 2 2 2 | 1 2 2 2 | 9 45 | (-) 1846 | 0.008512 | | 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | -0.003252 | | 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | -0.004208 | | 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | 0.004540 | | 2 2 3 2 | 3 2 2 2 | 17 45 | (-) 1854 | 0.004260 | | 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | -0.010715 | | 4 3 1 3 | 1 3 2 1 | 2 49 | (+) 1907 | 0.003656 | | 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | 0.005913 | | 3 3 2 3 | 1 3 2 2 | 9 52 | (-) 1965 | 0.002954 | | 3 3 2 3 | 2 3 2 2 | 10 52 | (-) 1966 | 0.002656 | | 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | 0.005745 | | 2 3 3 3 | 1 2 2 1 | 15 48 | (-) 1903 | -0.002801 | | 2 3 3 3 | 2 2 2 1 | 16 48 | (+) 1904 | 0.003470 | | 2 3 3 3 | 3 2 2 1 | 17 48 | (+) 1905 | -0.004878 | | 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | 0.002919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9996 Printed all single excitations greater than 0.199564 Printed all double excitations greater than 0.002640 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.1448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5956 % Double Excitation Contribution (+/-): 0.0959 % / 0.3085 % ||T1||/||T2|| : 15.6935 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 | | -0.705455 | | 3 2 | 2 2 | 10 | | 0.705455 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 5 4 | 14 11 | (-) 344 | 0.014301 | | 3 2 1 1 | 2 2 4 5 | 11 14 | (-) 440 | 0.014301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9979 Printed all single excitations greater than 0.199595 Printed all double excitations greater than 0.012718 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 : -460.2352861022161505 Iter. 1: Coupled cluster CCSD energy : -460.2470944671986217 Iter. 2: Coupled cluster CCSD energy : -460.2497672158393129 Iter. 3: Coupled cluster CCSD energy : -460.2498781484727033 Iter. 4: Coupled cluster CCSD energy : -460.2498840454428546 Iter. 5: Coupled cluster CCSD energy : -460.2498800144703637 Iter. 6: Coupled cluster CCSD energy : -460.2498806620950518 Iter. 7: Coupled cluster CCSD energy : -460.2498807022524261 Iter. 8: Coupled cluster CCSD energy : -460.2498806726055136 Iter. 9: Coupled cluster CCSD energy : -460.2498806779888696 CCSD energy converged to within 0.10D-07 is -460.249880677989 Final 2-norm of the CC vector function: 2.22909805D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0793236344 Total RSTAR energy: -460.2352861022 Total CCSD energy: -460.2498806780 +--------------------------------------------+ ! 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 0.5242319189 14.2650761600 2 0.7969090303 21.6849978038 3 0.8357132435 22.7409141582 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.725648759101318 @@ 1 2 -459.452971647691527 @@ 1 3 -459.414167434489002 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1389 % Double Excitation Contribution : 3.8611 % ||T1||/||T2|| : 4.9899 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 | | 0.970944 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | 0.055208 | | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.065059 | | 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.068617 | | 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | -0.044914 | | 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | -0.044914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.196101 Printed all double excitations greater than 0.039300 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.6850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8966 % Double Excitation Contribution : 5.1034 % ||T1||/||T2|| : 4.3122 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 | | 0.888022 | | 2 2 | 2 2 | 45 | | 0.234881 | | 3 3 | 2 2 | 51 | | 0.234881 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 4 | 34 26 | 587 | 0.054474 | | 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.061022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9516 Printed all single excitations greater than 0.194830 Printed all double excitations greater than 0.045182 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.7409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.8789 % Double Excitation Contribution : 26.1211 % ||T1||/||T2|| : 1.6818 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 | | -0.762766 | | 1 1 | 2 5 | 34 | | 0.233655 | | 2 2 | 1 2 | 44 | | -0.199530 | | 3 3 | 1 2 | 50 | | -0.199530 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | -0.138339 | | 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | 0.179696 | | 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | 0.176428 | | 1 1 2 2 | 5 1 2 2 | 28 24 | 1780 | -0.102643 | | 4 1 3 2 | 1 1 2 2 | 33 24 | 1930 | 0.102643 | | 1 4 3 2 | 1 1 2 2 | 26 17 | 2281 | 0.102643 | | 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | 0.179696 | | 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | 0.176428 | | 1 1 3 3 | 5 1 2 2 | 30 26 | 2400 | 0.102643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9509 Printed all single excitations greater than 0.171906 Printed all double excitations greater than 0.102218 -------------------------- 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 0.4467040971 12.1554368138 2 0.6946114426 18.9013388410 3 0.7530375287 20.4911935186 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.803176580908371 @@ 1 2 -459.555269235395485 @@ 1 3 -459.496843149264180 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.1554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1972 % Double Excitation Contribution (+/-): 0.1542 % / 0.6487 % ||T1||/||T2|| : 11.1158 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 | | 0.952035 | | 1 1 | 2 5 | 34 | | 0.242691 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.019110 | | 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.026222 | | 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.021427 | | 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.021427 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.199196 Printed all double excitations greater than 0.017920 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9013 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2154 % Double Excitation Contribution (+/-): 0.1307 % / 0.6540 % ||T1||/||T2|| : 11.2450 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 | | -0.243067 | | 1 1 | 2 5 | 34 | | 0.942743 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.021705 | | 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.022873 | | 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.018362 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | -0.022282 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | -0.022282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.199214 Printed all double excitations greater than 0.017716 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4488 % Double Excitation Contribution (+/-): 0.1021 % / 0.4491 % ||T1||/||T2|| : 13.4324 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 | | -0.362707 | | 1 1 | 3 5 | 35 | | -0.201325 | | 2 2 | 1 2 | 44 | | 0.629234 | | 3 3 | 1 2 | 50 | | 0.629233 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | -0.019259 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | 0.017307 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | 0.017307 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.199448 Printed all double excitations greater than 0.014848 ******************************************************************************* -------------------------- 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 0.3420322141 9.3071699888 2 0.6094856586 16.5849484268 3 0.8190157644 22.2865526398 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.907848463934556 @@ 2 2 -459.640395019381003 @@ 2 3 -459.430864913564960 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4279 % Double Excitation Contribution : 3.5721 % ||T1||/||T2|| : 5.1957 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 | | 0.969431 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.071968 | | 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | -0.041224 | | 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | 0.049709 | | 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | 0.038620 | | 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | -0.061251 | | 2 2 1 2 | 1 1 4 2 | 10 44 | 1429 | 0.038905 | | 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | -0.038905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.196395 Printed all double excitations greater than 0.037800 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4248 % Double Excitation Contribution : 3.5752 % ||T1||/||T2|| : 5.1933 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 | | 0.966348 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | 0.050221 | | 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.066321 | | 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | 0.044009 | | 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.038639 | | 2 2 1 2 | 2 1 4 2 | 11 44 | 1430 | 0.038291 | | 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | -0.038291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.196392 Printed all double excitations greater than 0.037817 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4221 % Double Excitation Contribution : 4.5779 % ||T1||/||T2|| : 4.5655 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 | | 0.970654 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.074611 | | 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.047994 | | 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.048532 | | 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | 0.050898 | | 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.048382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.195369 Printed all double excitations greater than 0.042792 ******************************************************************************* -------------------------- 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 0.3193721780 8.6905590418 2 0.5764531155 15.6860872040 3 0.7923260951 21.5602897928 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.930508499978657 @@ 2 2 -459.673427562520885 @@ 2 3 -459.457554582907278 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0949 % Double Excitation Contribution (+/-): 0.1642 % / 0.7409 % ||T1||/||T2|| : 10.4637 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 | | 0.970874 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.032464 | | 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | 0.020084 | | 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.028176 | | 2 2 1 2 | 1 1 4 2 | 10 44 | (-) 1429 | 0.019261 | | 2 3 1 3 | 3 3 2 2 | 6 52 | (-) 1689 | -0.019261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.199093 Printed all double excitations greater than 0.019027 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1196 % Double Excitation Contribution (+/-): 0.1500 % / 0.7304 % ||T1||/||T2|| : 10.6107 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 | | 0.970689 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.019275 | | 1 1 2 1 | 4 7 1 5 | 19 39 | (-) 1273 | 0.020703 | | 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | 0.018866 | | 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | -0.020781 | | 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | -0.023011 | | 2 2 1 2 | 2 1 4 2 | 11 44 | (-) 1430 | 0.019967 | | 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | -0.019967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.199118 Printed all double excitations greater than 0.018766 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.5603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8133 % Double Excitation Contribution (+/-): 0.1403 % / 1.0464 % ||T1||/||T2|| : 9.1250 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 | | 0.976922 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.045575 | | 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | 0.027112 | | 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.025376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.198810 Printed all double excitations greater than 0.021787 ******************************************************************************* -------------------------- 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 0.3420322141 9.3071699888 2 0.6094856586 16.5849484268 3 0.8190157644 22.2865526398 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.907848463934556 @@ 3 2 -459.640395019381003 @@ 3 3 -459.430864913564960 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4279 % Double Excitation Contribution : 3.5721 % ||T1||/||T2|| : 5.1957 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 | | 0.969431 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | -0.038905 | | 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.061251 | | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.071968 | | 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.041224 | | 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | 0.038620 | | 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | 0.049709 | | 3 3 1 3 | 3 1 5 1 | 15 47 | 1533 | -0.038905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.196395 Printed all double excitations greater than 0.037800 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4248 % Double Excitation Contribution : 3.5752 % ||T1||/||T2|| : 5.1933 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 | | 0.966348 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | -0.038291 | | 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | 0.050221 | | 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.066321 | | 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | 0.044009 | | 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.038639 | | 4 3 2 3 | 1 1 1 1 | 16 47 | 1534 | -0.038291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.196392 Printed all double excitations greater than 0.037817 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4221 % Double Excitation Contribution : 4.5779 % ||T1||/||T2|| : 4.5655 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 | | 0.970654 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.074611 | | 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.047994 | | 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | 0.050898 | | 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.048382 | | 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | -0.048532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.195369 Printed all double excitations greater than 0.042792 ******************************************************************************* -------------------------- 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 0.3193721780 8.6905590418 2 0.5764531155 15.6860872040 3 0.7923260951 21.5602897928 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.930508499978657 @@ 3 2 -459.673427562520885 @@ 3 3 -459.457554582907278 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0949 % Double Excitation Contribution (+/-): 0.1642 % / 0.7409 % ||T1||/||T2|| : 10.4637 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 | | 0.970874 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 7 2 2 4 | 32 26 | (-) 857 | -0.019261 | | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.032464 | | 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.020084 | | 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.028176 | | 3 3 1 3 | 3 1 5 1 | 15 47 | (-) 1533 | -0.019261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.199093 Printed all double excitations greater than 0.019027 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1196 % Double Excitation Contribution (+/-): 0.1500 % / 0.7304 % ||T1||/||T2|| : 10.6107 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 | | 0.970689 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | -0.019967 | | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.019275 | | 1 2 3 2 | 7 2 1 1 | 24 42 | (-) 1377 | 0.020703 | | 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | 0.018866 | | 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | -0.020781 | | 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | -0.023011 | | 4 3 2 3 | 1 1 1 1 | 16 47 | (-) 1534 | -0.019967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.199118 Printed all double excitations greater than 0.018766 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.5603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8133 % Double Excitation Contribution (+/-): 0.1403 % / 1.0464 % ||T1||/||T2|| : 9.1250 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 | | 0.976922 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.045575 | | 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.027112 | | 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | 0.025376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.198810 Printed all double excitations greater than 0.021787 ******************************************************************************* -------------------------- 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 0.8495497073 23.1174234916 2 0.8505273533 23.1440265913 3 0.9121150505 24.8199130839 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.400330970661059 @@ 4 2 -459.399353324705487 @@ 4 3 -459.337765627451802 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.1174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9655 % Double Excitation Contribution : 3.0345 % ||T1||/||T2|| : 5.6528 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 | | -0.696086 | | 3 2 | 1 2 | 9 | | 0.696086 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | 0.035796 | | 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.035796 | | 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.035796 | | 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.035796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.196942 Printed all double excitations greater than 0.034840 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0881 % Double Excitation Contribution : 4.9119 % ||T1||/||T2|| : 4.3999 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 | | 0.689390 | | 3 2 | 1 2 | 9 | | 0.689390 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | -0.113922 | | 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.061707 | | 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.061707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.195026 Printed all double excitations greater than 0.044325 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.8199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1522 % Double Excitation Contribution : 2.8478 % ||T1||/||T2|| : 5.8408 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 | | 0.696545 | | 3 2 | 2 2 | 10 | | -0.696545 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 2 2 4 | 28 11 | 358 | -0.038217 | | 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | 0.038217 | | 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | -0.038217 | | 3 1 1 2 | 2 7 4 2 | 11 30 | 968 | -0.038217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.197132 Printed all double excitations greater than 0.033751 ******************************************************************************* -------------------------- 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 0.8142565550 22.1570479628 2 0.8455577622 23.0087971387 3 0.8700084044 23.6741329592 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.435624123016510 @@ 4 2 -459.404322915798161 @@ 4 3 -459.379872273544549 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.1570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3345 % Double Excitation Contribution (+/-): 0.0999 % / 0.5656 % ||T1||/||T2|| : 12.2171 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 | | 0.703596 | | 3 2 | 1 2 | 9 | | 0.703596 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.017180 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.017180 | | 1 1 3 2 | 3 3 2 2 | 28 26 | (-) 853 | -0.017489 | | 1 1 3 2 | 7 7 1 2 | 24 30 | (-) 981 | -0.017489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.199333 Printed all double excitations greater than 0.016316 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0088 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2753 % Double Excitation Contribution (+/-): 0.1134 % / 6.6113 % ||T1||/||T2|| : 3.7243 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 | | 0.681935 | | 3 2 | 1 2 | 9 | | -0.681935 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.201772 | | 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.084694 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | 0.084694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.193158 Printed all double excitations greater than 0.051864 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.6741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 64.2035 % Double Excitation Contribution (+/-): 0.6892 % / 35.1073 % ||T1||/||T2|| : 1.3392 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 | | 0.552470 | | 3 2 | 1 2 | 9 | | -0.552470 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.509171 | | 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | -0.176109 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.176109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.160254 Printed all double excitations greater than 0.119660 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 : -460.2498806779888696 Iter. 1: Coupled cluster CC3 energy : -460.2521725591740847 Iter. 2: Coupled cluster CC3 energy : -460.2523238314551577 Iter. 3: Coupled cluster CC3 energy : -460.2523610048731939 Iter. 4: Coupled cluster CC3 energy : -460.2523609618887690 Iter. 5: Coupled cluster CC3 energy : -460.2523600702681392 Iter. 6: Coupled cluster CC3 energy : -460.2523599182493967 Iter. 7: Coupled cluster CC3 energy : -460.2523598577828920 Iter. 8: Coupled cluster CC3 energy : -460.2523598613296940 CC3 energy converged to within 0.10D-07 is -460.252359861330 Final 2-norm of the CC vector function: 1.92460589D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0793236344 Total RSTAR energy: -460.2498806780 Total CC3 energy: -460.2523598613 +--------------------------------------------+ ! 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= 0.835713 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5223751268 14.2145502773 2 0.7929700905 21.5778137983 3 0.8122380116 22.1021206046 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.729984734522191 @@ 1 2 -459.459389770878090 @@ 1 3 -459.440121849691934 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6053 % Double Excitation Contribution : 4.3947 % ||T1||/||T2|| : 4.6642 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 | | 0.968109 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | 0.058477 | | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.074761 | | 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.072503 | | 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | -0.047220 | | 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | -0.047220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.195556 Printed all double excitations greater than 0.041927 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.5778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3329 % Double Excitation Contribution : 10.6671 % ||T1||/||T2|| : 2.8939 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 | | 0.268818 | | 1 1 | 2 5 | 34 | | 0.823338 | | 2 2 | 2 2 | 45 | | 0.225898 | | 3 3 | 2 2 | 51 | | 0.225898 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.097395 | | 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.109541 | | 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | -0.097580 | | 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.109541 | | 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | -0.097580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9512 Printed all single excitations greater than 0.189032 Printed all double excitations greater than 0.065321 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.1021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 62.8411 % Double Excitation Contribution : 37.1589 % ||T1||/||T2|| : 1.3004 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 | | -0.606941 | | 1 1 | 2 5 | 34 | | 0.449355 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.127731 | | 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | -0.130546 | | 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | 0.269626 | | 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | 0.218538 | | 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | 0.269626 | | 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | 0.218538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9190 Printed all single excitations greater than 0.158545 Printed all double excitations greater than 0.121916 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= 0.812238 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.522397 14.215141 2 0.793039 21.579691 3 0.812524 22.109899 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= 0.812524 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.522397 14.215138 2 0.793038 21.579674 3 0.812522 22.109840 Converged root to diff. 0.000002 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.439838180778793 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6102 % Double Excitation Contribution : 4.3898 % ||T1||/||T2|| : 4.6669 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 | | 0.968136 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | 0.058450 | | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.074673 | | 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.072475 | | 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | -0.047201 | | 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | -0.047201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.195561 Printed all double excitations greater than 0.041903 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.5797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5028 % Double Excitation Contribution : 10.4972 % ||T1||/||T2|| : 2.9200 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 | | 0.266199 | | 1 1 | 2 5 | 34 | | 0.825255 | | 2 2 | 2 2 | 45 | | 0.226193 | | 3 3 | 2 2 | 51 | | 0.226193 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.096678 | | 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.107794 | | 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | -0.096319 | | 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.107794 | | 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | -0.096319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9515 Printed all single excitations greater than 0.189212 Printed all double excitations greater than 0.064799 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.1098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 62.8243 % Double Excitation Contribution : 37.1757 % ||T1||/||T2|| : 1.3000 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 | | -0.610069 | | 1 1 | 2 5 | 34 | | 0.444463 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.127496 | | 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | -0.131177 | | 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | 0.269119 | | 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | 0.218748 | | 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | 0.269119 | | 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | 0.218748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9186 Printed all single excitations greater than 0.158524 Printed all double excitations greater than 0.121944 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= 0.793038 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.522414 14.215619 2 0.793093 21.581160 Converged root to diff. -0.000055 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.459266785212378 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6145 % Double Excitation Contribution : 4.3855 % ||T1||/||T2|| : 4.6693 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.968159 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | 0.058427 | | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.074598 | | 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.072449 | | 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | -0.047185 | | 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | -0.047185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.195565 Printed all double excitations greater than 0.041883 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.5812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6345 % Double Excitation Contribution : 10.3655 % ||T1||/||T2|| : 2.9406 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 | | 0.264151 | | 1 1 | 2 5 | 34 | | 0.826743 | | 2 2 | 2 2 | 45 | | 0.226398 | | 3 3 | 2 2 | 51 | | 0.226398 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.096138 | | 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.106430 | | 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | -0.095311 | | 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.106430 | | 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | -0.095311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9518 Printed all single excitations greater than 0.189351 Printed all double excitations greater than 0.064391 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.522414 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.522643 14.221846 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.522643 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.522643 14.221844 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 -459.729716701486211 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6663 % Double Excitation Contribution : 4.3337 % ||T1||/||T2|| : 4.6984 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 | | 0.968439 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | 0.058137 | | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.073561 | | 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.072158 | | 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | -0.046993 | | 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | -0.046993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.195618 Printed all double excitations greater than 0.041635 -------------------------- 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= 0.753038 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4459760756 12.1356263420 2 0.6934417462 18.8695097837 3 0.7513112779 20.4442198444 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.806383785716037 @@ 1 2 -459.558918115107247 @@ 1 3 -459.501048583423824 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.1356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1183 % Double Excitation Contribution (+/-): 0.1664 % / 0.7153 % ||T1||/||T2|| : 10.6027 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 | | 0.951832 | | 1 1 | 2 5 | 34 | | 0.241906 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.021017 | | 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.027842 | | 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.022335 | | 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.022335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.199116 Printed all double excitations greater than 0.018780 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1400 % Double Excitation Contribution (+/-): 0.1431 % / 0.7169 % ||T1||/||T2|| : 10.7369 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 | | -0.241387 | | 1 1 | 2 5 | 34 | | 0.942204 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.023560 | | 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.023863 | | 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.019132 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | -0.023031 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | -0.023031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.199138 Printed all double excitations greater than 0.018547 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4442 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3704 % Double Excitation Contribution (+/-): 0.1098 % / 0.5198 % ||T1||/||T2|| : 12.5635 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 | | -0.362547 | | 1 1 | 3 5 | 35 | | -0.199706 | | 2 2 | 1 2 | 44 | | 0.629151 | | 3 3 | 1 2 | 50 | | 0.629150 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | -0.022053 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | 0.018745 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | 0.018745 | | 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | -0.015935 | | 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | 0.015935 | | 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | -0.015935 | | 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | 0.015935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.199369 Printed all double excitations greater than 0.015869 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= 0.751311 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.445976 12.135623 2 0.693442 18.869517 3 0.751312 20.444237 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 -459.501047948672920 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.1356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1183 % Double Excitation Contribution (+/-): 0.1664 % / 0.7153 % ||T1||/||T2|| : 10.6027 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 | | 0.951833 | | 1 1 | 2 5 | 34 | | 0.241905 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.021017 | | 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.027842 | | 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.022335 | | 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.022335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.199116 Printed all double excitations greater than 0.018780 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1400 % Double Excitation Contribution (+/-): 0.1431 % / 0.7169 % ||T1||/||T2|| : 10.7369 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 | | -0.241386 | | 1 1 | 2 5 | 34 | | 0.942205 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.023560 | | 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.023863 | | 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.019132 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | -0.023031 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | -0.023031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.199138 Printed all double excitations greater than 0.018547 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4442 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3704 % Double Excitation Contribution (+/-): 0.1098 % / 0.5198 % ||T1||/||T2|| : 12.5635 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 | | -0.362548 | | 1 1 | 3 5 | 35 | | -0.199705 | | 2 2 | 1 2 | 44 | | 0.629151 | | 3 3 | 1 2 | 50 | | 0.629150 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | -0.022053 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | 0.018745 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | 0.018745 | | 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | -0.015935 | | 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | 0.015935 | | 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | -0.015935 | | 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | 0.015935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.199369 Printed all double excitations greater than 0.015869 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= 0.693442 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.446004 12.136386 2 0.693479 18.870513 Converged root to diff. -0.000037 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.558881244172881 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.1364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1197 % Double Excitation Contribution (+/-): 0.1662 % / 0.7141 % ||T1||/||T2|| : 10.6112 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 | | 0.951841 | | 1 1 | 2 5 | 34 | | 0.241913 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.020981 | | 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.027815 | | 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.022318 | | 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.022318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.199118 Printed all double excitations greater than 0.018765 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1413 % Double Excitation Contribution (+/-): 0.1428 % / 0.7158 % ||T1||/||T2|| : 10.7453 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 | | -0.241413 | | 1 1 | 2 5 | 34 | | 0.942208 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.023530 | | 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.023850 | | 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.019119 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | -0.023018 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | -0.023018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.199139 Printed all double excitations greater than 0.018533 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.446004 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.446125 12.139678 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.446125 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.446125 12.139678 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 -459.806234881449257 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.1397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1261 % Double Excitation Contribution (+/-): 0.1652 % / 0.7087 % ||T1||/||T2|| : 10.6501 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 | | 0.951869 | | 1 1 | 2 5 | 34 | | 0.241929 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.020808 | | 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.027683 | | 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.022251 | | 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.022251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.199124 Printed all double excitations greater than 0.018697 ******************************************************************************* -------------------------- 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= 0.819016 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3401516747 9.2559979095 2 0.6074686718 16.5300634247 3 0.8164814632 22.2175907961 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.912208186646296 @@ 2 2 -459.644891189498139 @@ 2 3 -459.435878398105558 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9244 % Double Excitation Contribution : 4.0756 % ||T1||/||T2|| : 4.8514 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 | | 0.966393 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.084002 | | 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | -0.044172 | | 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | 0.052393 | | 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | 0.041555 | | 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | -0.065634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.195882 Printed all double excitations greater than 0.040376 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 : 95.9894 % Double Excitation Contribution : 4.0106 % ||T1||/||T2|| : 4.8922 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 | | 0.964014 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.040160 | | 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | 0.052952 | | 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.069766 | | 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | 0.051099 | | 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.042809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.195948 Printed all double excitations greater than 0.040053 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0713 % Double Excitation Contribution : 5.9287 % ||T1||/||T2|| : 3.9834 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 | | 0.963338 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.116338 | | 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.062355 | | 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.050609 | | 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | 0.051923 | | 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.048899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.193981 Printed all double excitations greater than 0.048698 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= 0.816481 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.340153 9.256036 2 0.607470 16.530100 3 0.816484 22.217671 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.435875454825464 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9244 % Double Excitation Contribution : 4.0756 % ||T1||/||T2|| : 4.8514 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 | | 0.966393 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.084002 | | 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | -0.044172 | | 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | 0.052393 | | 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | 0.041556 | | 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | -0.065634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.195882 Printed all double excitations greater than 0.040376 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 : 95.9894 % Double Excitation Contribution : 4.0106 % ||T1||/||T2|| : 4.8922 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 | | 0.964014 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.040159 | | 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | 0.052952 | | 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.069766 | | 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | 0.051099 | | 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.042809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.195948 Printed all double excitations greater than 0.040053 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0713 % Double Excitation Contribution : 5.9287 % ||T1||/||T2|| : 3.9834 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 | | 0.963338 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.116338 | | 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.062355 | | 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.050609 | | 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | 0.051923 | | 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.048899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.193981 Printed all double excitations greater than 0.048698 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= 0.607470 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.340311 9.260342 2 0.607631 16.534474 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= 0.607631 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.340311 9.260340 2 0.607631 16.534472 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 -459.644729185598123 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9640 % Double Excitation Contribution : 4.0360 % ||T1||/||T2|| : 4.8761 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 | | 0.966633 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.082964 | | 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | -0.043992 | | 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | 0.052178 | | 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | 0.041317 | | 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | -0.065328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.195922 Printed all double excitations greater than 0.040180 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0229 % Double Excitation Contribution : 3.9771 % ||T1||/||T2|| : 4.9137 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 | | 0.964201 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | 0.052747 | | 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.069565 | | 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | 0.050524 | | 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.042559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.195983 Printed all double excitations greater than 0.039885 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.340311 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.340496 9.265372 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.340496 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.340496 9.265370 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 -459.911863767638067 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2654 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0055 % Double Excitation Contribution : 3.9945 % ||T1||/||T2|| : 4.9025 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 | | 0.966885 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.081890 | | 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | -0.043796 | | 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | 0.051952 | | 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | 0.041070 | | 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | -0.064999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.195965 Printed all double excitations greater than 0.039972 ******************************************************************************* -------------------------- 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= 0.792326 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3179621208 8.6521894334 2 0.5748897803 15.6435466906 3 0.7894479858 21.4819724558 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.934397740525696 @@ 2 2 -459.677470081011961 @@ 2 3 -459.462911875516284 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9769 % Double Excitation Contribution (+/-): 0.1828 % / 0.8402 % ||T1||/||T2|| : 9.8360 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 | | 0.969738 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.037958 | | 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | 0.021567 | | 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.029897 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | -0.020285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.198974 Printed all double excitations greater than 0.020229 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9884 % Double Excitation Contribution (+/-): 0.1777 % / 0.8339 % ||T1||/||T2|| : 9.8921 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 | | 0.969985 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.025374 | | 1 1 2 1 | 4 7 1 5 | 19 39 | (-) 1273 | 0.022169 | | 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | 0.022584 | | 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | -0.023581 | | 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | -0.025483 | | 2 2 1 2 | 2 1 4 2 | 11 44 | (-) 1430 | 0.020362 | | 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | -0.020362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.198986 Printed all double excitations greater than 0.020116 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1649 % Double Excitation Contribution (+/-): 0.1437 % / 1.6914 % ||T1||/||T2|| : 7.3140 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 | | 0.973199 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.080525 | | 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | 0.038913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.198156 Printed all double excitations greater than 0.027093 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= 0.789448 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.317962 8.652178 2 0.574889 15.643536 3 0.789449 21.482014 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.462910363070534 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9769 % Double Excitation Contribution (+/-): 0.1828 % / 0.8402 % ||T1||/||T2|| : 9.8360 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 | | 0.969740 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.037958 | | 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | 0.021567 | | 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.029897 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | -0.020285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.198974 Printed all double excitations greater than 0.020229 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9884 % Double Excitation Contribution (+/-): 0.1777 % / 0.8339 % ||T1||/||T2|| : 9.8921 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 | | 0.969987 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.025373 | | 1 1 2 1 | 4 7 1 5 | 19 39 | (-) 1273 | 0.022169 | | 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | 0.022583 | | 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | -0.023581 | | 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | -0.025483 | | 2 2 1 2 | 2 1 4 2 | 11 44 | (-) 1430 | 0.020362 | | 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | -0.020362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.198986 Printed all double excitations greater than 0.020116 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1649 % Double Excitation Contribution (+/-): 0.1437 % / 1.6914 % ||T1||/||T2|| : 7.3140 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 | | 0.973200 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.080525 | | 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | 0.038913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.198156 Printed all double excitations greater than 0.027093 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= 0.574889 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.318098 8.655891 2 0.575026 15.647260 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= 0.575026 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.318098 8.655892 2 0.575026 15.647260 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 -459.677333620197373 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9864 % Double Excitation Contribution (+/-): 0.1813 % / 0.8323 % ||T1||/||T2|| : 9.8821 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 | | 0.969837 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.037470 | | 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | 0.021476 | | 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.029757 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | -0.020171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.198984 Printed all double excitations greater than 0.020136 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9994 % Double Excitation Contribution (+/-): 0.1753 % / 0.8253 % ||T1||/||T2|| : 9.9470 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 | | 0.970065 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.024746 | | 1 1 2 1 | 4 7 1 5 | 19 39 | (-) 1273 | 0.022071 | | 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | 0.022256 | | 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | -0.023357 | | 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | -0.025311 | | 2 2 1 2 | 2 1 4 2 | 11 44 | (-) 1430 | 0.020338 | | 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | -0.020338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.198997 Printed all double excitations greater than 0.020006 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.318098 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.318246 8.659903 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.318246 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.318246 8.659903 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 -459.934114255899033 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9957 % Double Excitation Contribution (+/-): 0.1799 % / 0.8245 % ||T1||/||T2|| : 9.9282 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 | | 0.969934 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.037003 | | 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | 0.021379 | | 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.029621 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | -0.020059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.198993 Printed all double excitations greater than 0.020043 ******************************************************************************* -------------------------- 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= 0.819016 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3401516747 9.2559979095 2 0.6074686718 16.5300634247 3 0.8164814632 22.2175907961 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.912208186646296 @@ 3 2 -459.644891189498139 @@ 3 3 -459.435878398105558 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9244 % Double Excitation Contribution : 4.0756 % ||T1||/||T2|| : 4.8514 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 | | 0.966393 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.065634 | | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.084002 | | 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.044172 | | 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | 0.041555 | | 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | 0.052393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.195882 Printed all double excitations greater than 0.040376 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 : 95.9894 % Double Excitation Contribution : 4.0106 % ||T1||/||T2|| : 4.8922 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 | | 0.964014 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.040160 | | 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | 0.052952 | | 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.069766 | | 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | 0.051099 | | 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.042809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.195948 Printed all double excitations greater than 0.040053 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0713 % Double Excitation Contribution : 5.9287 % ||T1||/||T2|| : 3.9834 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 | | 0.963338 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.116338 | | 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.062355 | | 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | 0.051923 | | 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.048899 | | 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | -0.050609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.193981 Printed all double excitations greater than 0.048698 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= 0.816481 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.340153 9.256036 2 0.607470 16.530100 3 0.816484 22.217671 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.435875454825464 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9244 % Double Excitation Contribution : 4.0756 % ||T1||/||T2|| : 4.8514 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 | | 0.966393 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.065634 | | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.084002 | | 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.044172 | | 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | 0.041556 | | 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | 0.052393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.195882 Printed all double excitations greater than 0.040376 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 : 95.9894 % Double Excitation Contribution : 4.0106 % ||T1||/||T2|| : 4.8922 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 | | 0.964014 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.040159 | | 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | 0.052952 | | 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.069766 | | 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | 0.051099 | | 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.042809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.195948 Printed all double excitations greater than 0.040053 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0713 % Double Excitation Contribution : 5.9287 % ||T1||/||T2|| : 3.9834 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 | | 0.963338 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.116338 | | 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.062355 | | 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | 0.051923 | | 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.048899 | | 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | -0.050609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.193981 Printed all double excitations greater than 0.048698 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= 0.607470 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.340311 9.260342 2 0.607631 16.534474 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= 0.607631 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.340311 9.260340 2 0.607631 16.534472 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 -459.644729185598123 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9640 % Double Excitation Contribution : 4.0360 % ||T1||/||T2|| : 4.8761 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 | | 0.966633 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.065328 | | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.082964 | | 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.043992 | | 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | 0.041317 | | 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | 0.052178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.195922 Printed all double excitations greater than 0.040180 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0229 % Double Excitation Contribution : 3.9771 % ||T1||/||T2|| : 4.9137 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 | | 0.964201 | +-----------------------------------------------------------------------------+ | 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | 0.052747 | | 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.069565 | | 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | 0.050524 | | 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.042559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.195983 Printed all double excitations greater than 0.039885 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.340311 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.340496 9.265372 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.340496 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.340496 9.265370 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 -459.911863767638067 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2654 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0055 % Double Excitation Contribution : 3.9945 % ||T1||/||T2|| : 4.9025 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 | | 0.966885 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.064999 | | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.081890 | | 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.043796 | | 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | 0.041070 | | 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | 0.051952 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.195965 Printed all double excitations greater than 0.039972 ******************************************************************************* -------------------------- 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= 0.792326 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3179621208 8.6521894334 2 0.5748897803 15.6435466906 3 0.7894479858 21.4819724557 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.934397740525696 @@ 3 2 -459.677470081011961 @@ 3 3 -459.462911875516284 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9769 % Double Excitation Contribution (+/-): 0.1828 % / 0.8402 % ||T1||/||T2|| : 9.8360 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 | | 0.969738 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.037958 | | 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.021567 | | 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | -0.020285 | | 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.029897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.198974 Printed all double excitations greater than 0.020229 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9884 % Double Excitation Contribution (+/-): 0.1777 % / 0.8339 % ||T1||/||T2|| : 9.8921 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 | | 0.969985 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | -0.020362 | | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.025374 | | 1 2 3 2 | 7 2 1 1 | 24 42 | (-) 1377 | 0.022169 | | 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | 0.022584 | | 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | -0.023581 | | 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | -0.025483 | | 4 3 2 3 | 1 1 1 1 | 16 47 | (-) 1534 | -0.020362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.198986 Printed all double excitations greater than 0.020116 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1649 % Double Excitation Contribution (+/-): 0.1437 % / 1.6914 % ||T1||/||T2|| : 7.3140 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 | | 0.973199 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.080525 | | 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.038913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.198156 Printed all double excitations greater than 0.027093 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= 0.789448 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.317962 8.652178 2 0.574889 15.643536 3 0.789449 21.482014 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.462910363070534 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9769 % Double Excitation Contribution (+/-): 0.1828 % / 0.8402 % ||T1||/||T2|| : 9.8360 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 | | 0.969740 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.037958 | | 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.021567 | | 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | -0.020285 | | 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.029897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.198974 Printed all double excitations greater than 0.020229 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9884 % Double Excitation Contribution (+/-): 0.1777 % / 0.8339 % ||T1||/||T2|| : 9.8921 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 | | 0.969987 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | -0.020362 | | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.025373 | | 1 2 3 2 | 7 2 1 1 | 24 42 | (-) 1377 | 0.022169 | | 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | 0.022583 | | 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | -0.023581 | | 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | -0.025483 | | 4 3 2 3 | 1 1 1 1 | 16 47 | (-) 1534 | -0.020362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.198986 Printed all double excitations greater than 0.020116 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1649 % Double Excitation Contribution (+/-): 0.1437 % / 1.6914 % ||T1||/||T2|| : 7.3140 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 | | 0.973200 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.080525 | | 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.038913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.198156 Printed all double excitations greater than 0.027093 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= 0.574889 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.318098 8.655891 2 0.575026 15.647260 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= 0.575026 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.318098 8.655892 2 0.575026 15.647260 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 -459.677333620197373 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9864 % Double Excitation Contribution (+/-): 0.1813 % / 0.8323 % ||T1||/||T2|| : 9.8821 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 | | 0.969837 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.037470 | | 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.021476 | | 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | -0.020171 | | 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.029757 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.198984 Printed all double excitations greater than 0.020136 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9994 % Double Excitation Contribution (+/-): 0.1753 % / 0.8253 % ||T1||/||T2|| : 9.9470 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 | | 0.970065 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | -0.020338 | | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.024746 | | 1 2 3 2 | 7 2 1 1 | 24 42 | (-) 1377 | 0.022071 | | 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | 0.022256 | | 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | -0.023357 | | 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | -0.025311 | | 4 3 2 3 | 1 1 1 1 | 16 47 | (-) 1534 | -0.020338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.198997 Printed all double excitations greater than 0.020006 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.318098 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.318246 8.659903 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.318246 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.318246 8.659903 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 -459.934114255899033 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9957 % Double Excitation Contribution (+/-): 0.1799 % / 0.8245 % ||T1||/||T2|| : 9.9282 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 | | 0.969934 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.037003 | | 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.021379 | | 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | -0.020059 | | 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.029621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.198993 Printed all double excitations greater than 0.020043 ******************************************************************************* -------------------------- 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= 0.912115 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8241844365 22.4271993622 2 0.8472682048 23.0553406501 3 0.8540480009 23.2398282857 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.428175424803669 @@ 4 2 -459.405091656515822 @@ 4 3 -459.398311860450121 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.4272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.3203 % Double Excitation Contribution : 85.6797 % ||T1||/||T2|| : 0.4088 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 | | -0.261345 | | 3 2 | 1 2 | 9 | | -0.261345 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.811614 | | 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.265876 | | 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | 0.265876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.075684 Printed all double excitations greater than 0.185127 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7665 % Double Excitation Contribution : 3.2335 % ||T1||/||T2|| : 5.4705 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 | | -0.695334 | | 3 2 | 1 2 | 9 | | 0.695334 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | 0.036362 | | 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.036362 | | 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.036362 | | 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.036362 | | 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.036161 | | 1 1 3 2 | 3 3 2 2 | 28 26 | 853 | -0.036161 | | 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.036161 | | 1 1 3 2 | 7 7 1 2 | 24 30 | 981 | -0.036161 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.196740 Printed all double excitations greater than 0.035964 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.2398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.9218 % Double Excitation Contribution : 15.0782 % ||T1||/||T2|| : 2.3732 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 | | 0.650648 | | 3 2 | 1 2 | 9 | | 0.650648 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.329662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.184306 Printed all double excitations greater than 0.077661 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= 0.854048 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.826106 22.479482 2 0.847318 23.056693 3 0.854459 23.251022 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= 0.854459 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.826093 22.479125 2 0.847318 23.056684 3 0.854456 23.250941 Converged root to diff. 0.000003 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.397903483485493 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.4791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.3588 % Double Excitation Contribution : 83.6412 % ||T1||/||T2|| : 0.4422 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 | | -0.280117 | | 3 2 | 1 2 | 9 | | -0.280117 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.799991 | | 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.264542 | | 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | 0.264542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.080892 Printed all double excitations greater than 0.182911 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7706 % Double Excitation Contribution : 3.2294 % ||T1||/||T2|| : 5.4741 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 | | -0.695349 | | 3 2 | 1 2 | 9 | | 0.695349 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | 0.036356 | | 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.036356 | | 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.036356 | | 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.036356 | | 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.036132 | | 1 1 3 2 | 3 3 2 2 | 28 26 | 853 | -0.036132 | | 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.036132 | | 1 1 3 2 | 7 7 1 2 | 24 30 | 981 | -0.036132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.196744 Printed all double excitations greater than 0.035941 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.2509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.2192 % Double Excitation Contribution : 16.7808 % ||T1||/||T2|| : 2.2269 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 | | 0.643948 | | 3 2 | 1 2 | 9 | | 0.643948 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.350367 | | 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.082954 | | 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | 0.082954 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.182449 Printed all double excitations greater than 0.081929 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= 0.847318 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.826318 22.485265 2 0.847323 23.056835 Converged root to diff. -0.000006 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.405036731507607 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.4853 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.6227 % Double Excitation Contribution : 83.3773 % ||T1||/||T2|| : 0.4465 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 | | -0.282433 | | 3 2 | 1 2 | 9 | | -0.282433 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.798503 | | 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.264334 | | 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | 0.264334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.081542 Printed all double excitations greater than 0.182622 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7706 % Double Excitation Contribution : 3.2294 % ||T1||/||T2|| : 5.4741 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 | | -0.695349 | | 3 2 | 1 2 | 9 | | 0.695349 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | 0.036356 | | 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.036356 | | 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.036356 | | 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.036356 | | 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.036132 | | 1 1 3 2 | 3 3 2 2 | 28 26 | 853 | -0.036132 | | 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.036132 | | 1 1 3 2 | 7 7 1 2 | 24 30 | 981 | -0.036132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.196744 Printed all double excitations greater than 0.035941 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.826318 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.826970 22.503002 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.826970 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.826950 22.502464 Converged root to diff. 0.000020 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.425409515979425 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.5025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.4267 % Double Excitation Contribution : 82.5733 % ||T1||/||T2|| : 0.4594 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 | | -0.289432 | | 3 2 | 1 2 | 9 | | -0.289432 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.793957 | | 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.263683 | | 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | 0.263683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.083491 Printed all double excitations greater than 0.181740 ******************************************************************************* -------------------------- 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= 0.870008 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7723522590 21.0167740655 2 0.8119166498 22.0933759043 3 0.8505450374 23.1445077998 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.480007602315482 @@ 4 2 -459.440443211523188 @@ 4 3 -459.401814823957181 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.0168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.3367 % Double Excitation Contribution (+/-): 0.6934 % / 92.9699 % ||T1||/||T2|| : 0.2601 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 | | -0.163152 | | 2 3 | 2 2 | 16 | | -0.070676 | | 3 2 | 1 2 | 9 | | 0.163152 | | 3 2 | 2 2 | 10 | | 0.070676 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.853885 | | 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | -0.269190 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.269190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.050346 Printed all double excitations greater than 0.193560 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2802 % Double Excitation Contribution (+/-): 0.1028 % / 0.6171 % ||T1||/||T2|| : 11.7439 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 | | 0.703385 | | 3 2 | 1 2 | 9 | | 0.703385 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.017464 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.017464 | | 1 1 3 2 | 3 3 2 2 | 28 26 | (-) 853 | -0.019054 | | 1 1 3 2 | 7 7 1 2 | 24 30 | (-) 981 | -0.019054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.199279 Printed all double excitations greater than 0.016969 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6653 % Double Excitation Contribution (+/-): 0.2584 % / 1.0763 % ||T1||/||T2|| : 8.5979 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.702264 | | 3 2 | 1 2 | 9 | | -0.702264 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.056937 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | 0.037464 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.198661 Printed all double excitations greater than 0.023106 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= 0.850545 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.773119 21.037625 2 0.811929 22.093707 3 0.850572 23.145248 Converged root to diff. -0.000027 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.401787628736599 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.0376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.4772 % Double Excitation Contribution (+/-): 0.6936 % / 92.8292 % ||T1||/||T2|| : 0.2632 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 | | -0.165193 | | 2 3 | 2 2 | 16 | | -0.070901 | | 3 2 | 1 2 | 9 | | 0.165193 | | 3 2 | 2 2 | 10 | | 0.070901 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.852828 | | 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | -0.269513 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.269513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.050901 Printed all double excitations greater than 0.193414 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2802 % Double Excitation Contribution (+/-): 0.1028 % / 0.6171 % ||T1||/||T2|| : 11.7439 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 | | 0.703385 | | 3 2 | 1 2 | 9 | | 0.703385 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.017464 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.017464 | | 1 1 3 2 | 3 3 2 2 | 28 26 | (-) 853 | -0.019054 | | 1 1 3 2 | 7 7 1 2 | 24 30 | (-) 981 | -0.019054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.199279 Printed all double excitations greater than 0.016969 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6587 % Double Excitation Contribution (+/-): 0.2590 % / 1.0823 % ||T1||/||T2|| : 8.5765 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 | | 0.702240 | | 3 2 | 1 2 | 9 | | -0.702240 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.057438 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | 0.037540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.198654 Printed all double excitations greater than 0.023163 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= 0.811929 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.774599 21.077899 2 0.811953 22.094352 Converged root to diff. -0.000024 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.440407336883311 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.0779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.7636 % Double Excitation Contribution (+/-): 0.6940 % / 92.5424 % ||T1||/||T2|| : 0.2693 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 | | -0.169201 | | 2 3 | 2 2 | 16 | | -0.071532 | | 3 2 | 1 2 | 9 | | 0.169201 | | 3 2 | 2 2 | 10 | | 0.071532 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.850743 | | 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | -0.270073 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.270073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.052014 Printed all double excitations greater than 0.193118 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2802 % Double Excitation Contribution (+/-): 0.1028 % / 0.6171 % ||T1||/||T2|| : 11.7439 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 | | 0.703385 | | 3 2 | 1 2 | 9 | | 0.703385 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.017464 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.017464 | | 1 1 3 2 | 3 3 2 2 | 28 26 | (-) 853 | -0.019054 | | 1 1 3 2 | 7 7 1 2 | 24 30 | (-) 981 | -0.019054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.199279 Printed all double excitations greater than 0.016969 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.774599 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.775976 21.115391 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.775976 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.775930 21.114119 Converged root to diff. 0.000047 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.476430259937160 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.1141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.0430 % Double Excitation Contribution (+/-): 0.6941 % / 92.2629 % ||T1||/||T2|| : 0.2753 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 | | -0.173072 | | 2 3 | 2 2 | 16 | | -0.072023 | | 3 2 | 1 2 | 9 | | 0.173072 | | 3 2 | 2 2 | 10 | | 0.072023 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.848735 | | 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | -0.270583 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.270583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.053077 Printed all double excitations greater than 0.192828 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -460.0793236344 Total MP2 energy: -460.2348848981 Total CC2 energy: -460.2352861022 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5290639 | 14.39656 | 116116.103 | 97.52 | | ^1A1 | 2 | 0.8057188 | 21.92473 | 176834.845 | 97.78 | | ^1A1 | 3 | 0.8578462 | 23.34318 | 188275.486 | 98.69 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4496186 | 12.23474 | 98679.872 | 99.44 | | ^3A1 | 2 | 0.6985849 | 19.00946 | 153321.666 | 99.49 | | ^3A1 | 3 | 0.7563794 | 20.58213 | 166006.084 | 99.75 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3455297 | 9.40234 | 75834.993 | 97.64 | | ^1B1 | 2 | 0.6149152 | 16.73269 | 134958.285 | 97.77 | | ^1B1 | 3 | 0.8290167 | 22.55869 | 181948.132 | 97.89 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3216522 | 8.75260 | 70594.493 | 99.33 | | ^3B1 | 2 | 0.5801384 | 15.78637 | 127325.651 | 99.37 | | ^3B1 | 3 | 0.8005770 | 21.78481 | 175706.343 | 99.45 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3455297 | 9.40234 | 75834.993 | 97.64 | | ^1B2 | 2 | 0.6149152 | 16.73269 | 134958.285 | 97.77 | | ^1B2 | 3 | 0.8290167 | 22.55869 | 181948.132 | 97.89 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3216522 | 8.75260 | 70594.493 | 99.33 | | ^3B2 | 2 | 0.5801384 | 15.78637 | 127325.651 | 99.37 | | ^3B2 | 3 | 0.8005770 | 21.78481 | 175706.343 | 99.45 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8570813 | 23.32237 | 188107.598 | 98.53 | | ^1A2 | 2 | 0.8578463 | 23.34318 | 188275.496 | 98.53 | | ^1A2 | 3 | 0.9183874 | 24.99059 | 201562.745 | 98.57 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8188587 | 22.28228 | 179718.705 | 99.62 | | ^3A2 | 2 | 0.8599544 | 23.40055 | 188738.184 | 99.56 | | ^3A2 | 3 | 0.9240562 | 25.14485 | 202806.887 | 99.60 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.7062222026 2 ^1A1 -459.4295672567 3 ^1A1 -459.3774398624 1 ^3A1 -459.7856675205 2 ^3A1 -459.5367011862 3 ^3A1 -459.4789067237 1 ^1B1 -459.8897564489 2 ^1B1 -459.6203709070 3 ^1B1 -459.4062694063 1 ^3B1 -459.9136339229 2 ^3B1 -459.6551477434 3 ^3B1 -459.4347090906 1 ^1B2 -459.8897564489 2 ^1B2 -459.6203709070 3 ^1B2 -459.4062694063 1 ^3B2 -459.9136339229 2 ^3B2 -459.6551477434 3 ^3B2 -459.4347090906 1 ^1A2 -459.3782048162 2 ^1A2 -459.3774398145 3 ^1A2 -459.3168986539 1 ^3A2 -459.4164274236 2 ^3A2 -459.3753316538 3 ^3A2 -459.3112299254 Total SCF energy: -460.0793236344 Total RSTAR energy: -460.2352861022 Total CCSD energy: -460.2498806780 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5242319 | 14.26508 | 115055.606 | 96.14 | | ^1A1 | 2 | 0.7969090 | 21.68500 | 174901.314 | 94.90 | | ^1A1 | 3 | 0.8357132 | 22.74091 | 183417.854 | 73.88 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4467041 | 12.15544 | 98040.216 | 99.20 | | ^3A1 | 2 | 0.6946114 | 18.90134 | 152449.589 | 99.22 | | ^3A1 | 3 | 0.7530375 | 20.49119 | 165272.632 | 99.45 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3420322 | 9.30717 | 75067.393 | 96.43 | | ^1B1 | 2 | 0.6094857 | 16.58495 | 133766.639 | 96.42 | | ^1B1 | 3 | 0.8190158 | 22.28655 | 179753.181 | 95.42 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3193722 | 8.69056 | 70094.090 | 99.09 | | ^3B1 | 2 | 0.5764531 | 15.68609 | 126516.834 | 99.12 | | ^3B1 | 3 | 0.7923261 | 21.56029 | 173895.476 | 98.81 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3420322 | 9.30717 | 75067.393 | 96.43 | | ^1B2 | 2 | 0.6094857 | 16.58495 | 133766.639 | 96.42 | | ^1B2 | 3 | 0.8190158 | 22.28655 | 179753.181 | 95.42 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3193722 | 8.69056 | 70094.090 | 99.09 | | ^3B2 | 2 | 0.5764531 | 15.68609 | 126516.834 | 99.12 | | ^3B2 | 3 | 0.7923261 | 21.56029 | 173895.476 | 98.81 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8495497 | 23.11742 | 186454.607 | 96.97 | | ^1A2 | 2 | 0.8505274 | 23.14403 | 186669.176 | 95.09 | | ^1A2 | 3 | 0.9121151 | 24.81991 | 200186.113 | 97.15 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8142566 | 22.15705 | 178708.656 | 99.33 | | ^3A2 | 2 | 0.8455578 | 23.00880 | 185578.476 | 93.28 | | ^3A2 | 3 | 0.8700084 | 23.67413 | 190944.772 | 64.20 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.7256487591 2 ^1A1 -459.4529716477 3 ^1A1 -459.4141674345 1 ^3A1 -459.8031765809 2 ^3A1 -459.5552692354 3 ^3A1 -459.4968431493 1 ^1B1 -459.9078484639 2 ^1B1 -459.6403950194 3 ^1B1 -459.4308649136 1 ^3B1 -459.9305085000 2 ^3B1 -459.6734275625 3 ^3B1 -459.4575545829 1 ^1B2 -459.9078484639 2 ^1B2 -459.6403950194 3 ^1B2 -459.4308649136 1 ^3B2 -459.9305085000 2 ^3B2 -459.6734275625 3 ^3B2 -459.4575545829 1 ^1A2 -459.4003309707 2 ^1A2 -459.3993533247 3 ^1A2 -459.3377656275 1 ^3A2 -459.4356241230 2 ^3A2 -459.4043229158 3 ^3A2 -459.3798722735 Total SCF energy: -460.0793236344 Total RSTAR energy: -460.2498806780 Total CC3 energy: -460.2523598613 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5226432 | 14.22184 | 114706.914 | 95.67 | | ^1A1 | 2 | 0.7930931 | 21.58116 | 174063.809 | 89.63 | | ^1A1 | 3 | 0.8125217 | 22.10984 | 178327.895 | 62.82 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4461250 | 12.13968 | 97913.115 | 99.13 | | ^3A1 | 2 | 0.6934786 | 18.87051 | 152200.962 | 99.14 | | ^3A1 | 3 | 0.7513119 | 20.44424 | 164893.904 | 99.37 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3404961 | 9.26537 | 74730.254 | 96.01 | | ^1B1 | 2 | 0.6076307 | 16.53447 | 133359.517 | 96.02 | | ^1B1 | 3 | 0.8164844 | 22.21767 | 179197.612 | 94.07 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3182456 | 8.65990 | 69846.836 | 99.00 | | ^3B1 | 2 | 0.5750262 | 15.64726 | 126203.671 | 99.00 | | ^3B1 | 3 | 0.7894495 | 21.48201 | 173264.136 | 98.16 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3404961 | 9.26537 | 74730.254 | 96.01 | | ^1B2 | 2 | 0.6076307 | 16.53447 | 133359.517 | 96.02 | | ^1B2 | 3 | 0.8164844 | 22.21767 | 179197.612 | 94.07 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3182456 | 8.65990 | 69846.836 | 99.00 | | ^3B2 | 2 | 0.5750262 | 15.64726 | 126203.671 | 99.00 | | ^3B2 | 3 | 0.7894495 | 21.48201 | 173264.136 | 98.16 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8269503 | 22.50246 | 181494.621 | 17.43 | | ^1A2 | 2 | 0.8473231 | 23.05684 | 185965.930 | 96.77 | | ^1A2 | 3 | 0.8544564 | 23.25094 | 187531.497 | 83.22 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.7759296 | 21.11412 | 170296.862 | 7.04 | | ^3A2 | 2 | 0.8119525 | 22.09435 | 178202.979 | 99.28 | | ^3A2 | 3 | 0.8505722 | 23.14525 | 186679.025 | 98.66 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.7297167015 2 ^1A1 -459.4592667852 3 ^1A1 -459.4398381808 1 ^3A1 -459.8062348814 2 ^3A1 -459.5588812442 3 ^3A1 -459.5010479487 1 ^1B1 -459.9118637676 2 ^1B1 -459.6447291856 3 ^1B1 -459.4358754548 1 ^3B1 -459.9341142559 2 ^3B1 -459.6773336202 3 ^3B1 -459.4629103631 1 ^1B2 -459.9118637676 2 ^1B2 -459.6447291856 3 ^1B2 -459.4358754548 1 ^3B2 -459.9341142559 2 ^3B2 -459.6773336202 3 ^3B2 -459.4629103631 1 ^1A2 -459.4254095160 2 ^1A2 -459.4050367315 3 ^1A2 -459.3979034835 1 ^3A2 -459.4764302599 2 ^3A2 -459.4404073369 3 ^3A2 -459.4017876287 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 403.391 125.502 Date and time (Linux) : Thu Jan 16 08:19:02 2020 Host name : nazare094.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 6 minutes 44 seconds Total wall time used in DALTON: 2 minutes 6 seconds Date and time (Linux) : Thu Jan 16 08:19:02 2020 Host name : nazare094.cluster