************************************************************************ *************** 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 08:25:29 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-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 5 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=1.0 Atoms=1 H 0.0000000 0.0000000000 0.000 Charge=17.0 Atoms=1 Cl 0.00000000 0.0000000000 1.700 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 1.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 1 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" Atomic type no. 2 -------------------- Nuclear charge: 17.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 17 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 17 : 0.00000000 0.00000000 0.04762259 Isotope 1 1 : 0.00000000 0.00000000 -1.65237741 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- H 1.007825 Cl 34.968853 Total mass: 35.976678 amu Natural abundance: 75.759 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- H 1 1.0000 7 5 [4s1p|2s1p] Cl 1 17.0000 42 19 [12s8p1d|4s3p1d] ---------------------------------------------------------------------- total: 2 18.0000 49 24 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 H : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.6523774124 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0476225876 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 H z 3 2 Cl z 6 Symmetry B1 ( 2) 3 H x 1 4 Cl x 4 Symmetry B2 ( 3) 5 H y 2 6 Cl y 5 Interatomic separations (in Angstrom): -------------------------------------- H Cl ------ ------ H : 0.000000 Cl : 0.899601 0.000000 Max interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: Cl H 0.899601 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 0.792767 0.000000 1.000000 0.000000 IC 0.792767 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 637487.44 MHz ( 21.264292 cm-1) @ Nuclear repulsion energy : 10.000000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 13 5 5 1 Symmetry A1 ( 1) 1 H s 1 2 H s 2 3 H pz 5 4 Cl s 6 5 Cl s 7 6 Cl s 8 7 Cl s 9 8 Cl pz 12 9 Cl pz 15 10 Cl pz 18 11 Cl dxx 19 12 Cl dyy 22 13 Cl dzz 24 Symmetry B1 ( 2) 14 H px 3 15 Cl px 10 16 Cl px 13 17 Cl px 16 18 Cl dxz 21 Symmetry B2 ( 3) 19 H py 4 20 Cl py 11 21 Cl py 14 22 Cl py 17 23 Cl dyz 23 Symmetry A2 ( 4) 24 Cl dxy 20 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z -0.84279342 -2.14216707 -7.14550021 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 10804 ( 23.9% ) HERMIT - Megabytes written: 0.131 Total CPU time used in HERMIT: 0.08 seconds Total wall time used in HERMIT: 0.04 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 9 3 3 1 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -104.884703 -10.702401 -8.074881 -2.594948 -0.673588 -0.256542 -0.222224 -0.052232 -0.014629 Huckel EWMO eigenvalues for symmetry : 2 -8.072200 -0.506400 -0.055556 Huckel EWMO eigenvalues for symmetry : 3 -8.072200 -0.506400 -0.055556 Huckel EWMO eigenvalues for symmetry : 4 -0.055556 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Thu Jan 16 08:25:29 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 -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -459.692328462 1.70D+00 -4.60D+02 5 2 2 0 Virial theorem: -V/T = 2.001288 @ MULPOP H 0.15; Cl -0.15; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -459.877595052 3.26D-01 -1.85D-01 5 2 2 0 Virial theorem: -V/T = 1.996787 @ MULPOP H -0.16; Cl 0.16; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -459.887588687 8.76D-02 -9.99D-03 5 2 2 0 Virial theorem: -V/T = 1.997547 @ MULPOP H -0.15; Cl 0.15; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -459.888443328 1.62D-02 -8.55D-04 5 2 2 0 Virial theorem: -V/T = 1.997391 @ MULPOP H -0.14; Cl 0.14; ----------------------------------------------------------------------------- @ 5 -459.888481484 1.58D-03 -3.82D-05 5 2 2 0 Virial theorem: -V/T = 1.997384 @ MULPOP H -0.13; Cl 0.13; ----------------------------------------------------------------------------- @ 6 -459.888481771 1.50D-04 -2.87D-07 5 2 2 0 Virial theorem: -V/T = 1.997389 @ MULPOP H -0.13; Cl 0.13; ----------------------------------------------------------------------------- @ 7 -459.888481773 3.29D-05 -2.07D-09 5 2 2 0 Virial theorem: -V/T = 1.997388 @ MULPOP H -0.13; Cl 0.13; ----------------------------------------------------------------------------- @ 8 -459.888481773 7.59D-06 -9.33D-11 5 2 2 0 Virial theorem: -V/T = 1.997388 @ MULPOP H -0.13; Cl 0.13; ----------------------------------------------------------------------------- @ 9 -459.888481773 8.78D-07 -8.98D-12 5 2 2 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -459.888481773397 8.78D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Number of electrons : 18 Orbital occupations : 5 2 2 0 Sym Hartree-Fock orbital energies 1 A1 -104.82336787 -10.56753154 -8.04083008 -1.22382047 -0.68707699 0.20966534 0.48574957 0.75052329 0.97223374 1.06960396 1.66311717 3.29977534 3.77260143 2 B1 -8.02864158 -0.48340057 0.73369127 0.87824258 1.96593224 3 B2 -8.02864158 -0.48340057 0.73369127 0.87824258 1.96593224 4 A2 0.97223374 E(LUMO) : 0.20966534 au (symmetry 1) - E(HOMO) : -0.48340057 au (symmetry 2) ------------------------------------------ gap : 0.69306591 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.024 0.006 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -459.888481773397 @ Nuclear repulsion: 10.000000000000 @ Electronic energy: -469.888481773397 @ Final gradient norm: 0.000000878089 Date and time (Linux) : Thu Jan 16 08:25:29 2020 Host name : nazare094.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 16Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :s 0.0001 0.0011 0.0065 -0.6544 0.6849 -0.0246 1.2710 2 H :s 0.0000 0.0017 -0.0040 0.3074 -0.2981 2.3881 -0.3438 3 H :pz 0.0000 0.0006 0.0017 -0.0768 0.0425 0.0080 -0.1537 4 Cl :s -1.0000 0.0000 -0.0001 0.0061 -0.0010 0.0294 0.0314 5 Cl :s -0.0001 1.0021 -0.0097 0.0483 -0.0131 0.1710 0.2016 6 Cl :s -0.0007 0.0122 0.0034 -0.7992 -0.4246 -0.0278 0.2450 7 Cl :s -0.0003 -0.0027 -0.0009 0.1128 -0.2127 -1.8485 -1.0189 8 Cl :pz 0.0001 -0.0095 -0.9995 -0.0427 0.0326 -0.0046 -0.0753 9 Cl :pz 0.0000 -0.0020 0.0002 0.1479 -0.7457 0.2036 -0.3610 10 Cl :pz 0.0000 0.0025 0.0015 -0.0868 0.1367 0.7826 1.3776 11 Cl :dxx 0.0003 -0.0030 -0.0009 0.0064 -0.0166 0.0378 -0.1021 12 Cl :dyy 0.0003 -0.0030 -0.0009 0.0064 -0.0166 0.0378 -0.1021 13 Cl :dzz 0.0002 -0.0025 -0.0003 -0.0062 0.0319 0.0295 0.2478 Orbital 8 9 10 11 12 13 1 H :s -0.0204 -0.0000 -0.0422 1.6673 -0.6844 6.8991 2 H :s -0.1455 -0.0000 -2.2239 -0.7048 -0.7319 -3.5008 3 H :pz 0.1521 0.0000 -0.2789 -0.7935 -0.4325 2.4208 4 Cl :s -0.1218 -0.0000 -0.1972 0.0970 -0.0029 -0.2492 5 Cl :s -0.7814 -0.0000 -1.2950 0.6378 0.6210 -1.5367 6 Cl :s -1.7726 0.0000 -3.0028 1.1566 3.6906 -2.5934 7 Cl :s 2.6795 0.0000 5.8201 -1.8943 1.4631 1.6201 8 Cl :pz -0.0961 -0.0000 0.0628 -0.1160 -0.1049 0.9504 9 Cl :pz -1.2084 -0.0000 0.8281 -0.1592 -0.3912 4.5018 10 Cl :pz 1.2507 -0.0000 -1.9107 0.8093 -0.3695 -1.9500 11 Cl :dxx -0.0550 -0.5000 -0.2858 0.3101 -1.1411 -0.0051 12 Cl :dyy -0.0550 0.5000 -0.2858 0.3101 -1.1411 -0.0051 13 Cl :dzz -0.3635 -0.0000 0.0031 -0.4451 -0.9354 -1.3821 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 1 H :px 0.0003 -0.0346 -0.1408 -0.2562 1.3494 2 Cl :px 1.0000 0.0025 -0.1759 0.0617 -0.1111 3 Cl :px -0.0016 -0.9701 -1.6887 0.5494 -0.6959 4 Cl :px -0.0001 -0.0168 2.0101 -0.4596 0.1483 5 Cl :dxz -0.0004 0.0213 0.1263 0.8153 0.9483 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 1 H :py 0.0003 -0.0346 -0.1408 -0.2562 1.3494 2 Cl :py 1.0000 0.0025 -0.1759 0.0617 -0.1111 3 Cl :py -0.0016 -0.9701 -1.6887 0.5494 -0.6959 4 Cl :py -0.0001 -0.0168 2.0101 -0.4596 0.1483 5 Cl :dyz -0.0004 0.0213 0.1263 0.8153 0.9483 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 1 Cl :dxy 1.0000 Total CPU time used in SIRIUS : 0.05 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Thu Jan 16 08:25:29 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 * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -104.8234 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5675 Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0408 Freezing HF-orbital 19 of symmetry 3 and with orbital energy -8.0286 Freezing HF-orbital 14 of symmetry 2 and with orbital energy -8.0286 In total frozen-core per symmetry-class: 3 1 1 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 22 Number of t2 amplitudes : 529 Total number of amplitudes in ccsd : 551 Iter. 1: Coupled cluster MP2 energy : -460.0326122825642301 Iter. 1: Coupled cluster CC2 energy : -460.0326098753672568 Iter. 2: Coupled cluster CC2 energy : -460.0328994329966008 Iter. 3: Coupled cluster CC2 energy : -460.0329152480377388 Iter. 4: Coupled cluster CC2 energy : -460.0329133841344742 Iter. 5: Coupled cluster CC2 energy : -460.0329134078938296 Iter. 6: Coupled cluster CC2 energy : -460.0329134064003824 CC2 energy converged to within 0.10D-07 is -460.032913406400 Final 2-norm of the CC vector function: 1.76630573D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -459.8884817734 Total MP2 energy: -460.0326122826 Total CC2 energy: -460.0329134064 +--------------------------------------------+ ! 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: 551 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 17 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5974178559 16.2565668100 2 0.8155798947 22.1930578698 3 0.8522165217 23.1899912026 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.435495550530675 @@ 1 2 -459.217333511656875 @@ 1 3 -459.180696884680003 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2566 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2234 % Double Excitation Contribution : 2.7766 % ||T1||/||T2|| : 5.9173 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.980956 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | -0.039277 | | 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | 0.065806 | | 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | -0.038084 | | 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | 0.045239 | | 2 1 2 1 | 2 1 1 2 | 18 9 | 162 | -0.043255 | | 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | -0.038084 | | 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | 0.045239 | | 3 1 3 1 | 2 1 1 2 | 21 9 | 219 | -0.043255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.197204 Printed all double excitations greater than 0.033327 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.1931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8985 % Double Excitation Contribution : 2.1015 % ||T1||/||T2|| : 6.8253 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.906749 | | 2 2 | 2 1 | 18 | | -0.211331 | | 3 3 | 2 1 | 21 | | -0.211331 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 1 | 10 2 | 47 | -0.032790 | | 1 1 1 1 | 3 2 2 2 | 11 10 | 65 | 0.044473 | | 2 1 2 1 | 2 2 1 1 | 18 2 | 155 | -0.037913 | | 3 1 3 1 | 2 2 1 1 | 21 2 | 212 | -0.037913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.197887 Printed all double excitations greater than 0.028993 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7379 % Double Excitation Contribution : 1.2621 % ||T1||/||T2|| : 8.8449 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 17 | | 0.700563 | | 3 3 | 1 1 | 20 | | -0.700550 | +-----------------------------------------------------------------------------+ | 4 2 3 1 | 1 1 1 1 | 15 1 | 359 | -0.026241 | | 4 3 2 1 | 1 1 1 1 | 7 1 | 395 | 0.026242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.198734 Printed all double excitations greater than 0.022469 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1080 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 17 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5697470253 15.5036052077 2 0.7156669831 19.4742892430 3 0.7654872134 20.8299666704 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.463166381108636 @@ 1 2 -459.317246423319830 @@ 1 3 -459.267426193045708 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5036 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2316 % Double Excitation Contribution (+/-): 0.2010 % / 0.5674 % ||T1||/||T2|| : 11.3641 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.966884 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.018317 | | 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | 0.024429 | | 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | -0.018236 | | 2 1 2 1 | 1 1 1 2 | 17 9 | (+) 145 | 0.019136 | | 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | 0.021187 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.019781 | | 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | -0.018236 | | 3 1 3 1 | 1 1 1 2 | 20 9 | (+) 199 | 0.019136 | | 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | 0.021187 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.019781 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.199230 Printed all double excitations greater than 0.017532 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5481 % Double Excitation Contribution (+/-): 0.0989 % / 0.3531 % ||T1||/||T2|| : 14.8414 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.921966 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | -0.015573 | | 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | 0.014008 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | -0.017270 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | -0.017270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9225 Printed all single excitations greater than 0.199548 Printed all double excitations greater than 0.013445 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8300 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7554 % Double Excitation Contribution (+/-): 0.0809 % / 0.1637 % ||T1||/||T2|| : 20.1942 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | -0.200281 | | 1 1 | 3 2 | 11 | | 0.211493 | | 2 2 | 1 1 | 17 | | 0.665060 | | 3 3 | 1 1 | 20 | | 0.665064 | +-----------------------------------------------------------------------------+ | 1 2 2 1 | 4 1 1 1 | 10 1 | (-) 299 | 0.010536 | | 4 2 3 1 | 1 1 1 1 | 15 1 | (-) 359 | -0.010536 | | 4 1 3 2 | 1 4 1 1 | 15 10 | (+) 368 | 0.010025 | | 4 3 2 1 | 1 1 1 1 | 7 1 | (-) 395 | -0.010538 | | 1 3 3 1 | 4 1 1 1 | 11 1 | (-) 429 | -0.010538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.199755 Printed all double excitations greater than 0.009892 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 465 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 9 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4107306752 11.1765502088 2 0.6185521447 16.8316600624 3 0.8522827688 23.1917938775 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.622182731231078 @@ 2 2 -459.414361261734314 @@ 2 3 -459.180630637593595 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9270 % Double Excitation Contribution : 2.0730 % ||T1||/||T2|| : 6.8731 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.984757 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | 0.044375 | | 2 1 1 1 | 1 6 2 2 | 4 14 | 199 | 0.030052 | | 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | 0.035728 | | 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | 0.040115 | | 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | 0.052964 | | 4 1 3 1 | 1 2 1 2 | 15 10 | 150 | -0.031694 | | 1 3 2 3 | 3 2 1 1 | 9 21 | 309 | -0.030052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.197916 Printed all double excitations greater than 0.028796 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4620 % Double Excitation Contribution : 1.5380 % ||T1||/||T2|| : 8.0013 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.976801 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | 0.044807 | | 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.029558 | | 2 1 1 1 | 2 6 2 2 | 5 14 | 200 | 0.029436 | | 4 1 3 1 | 1 6 1 1 | 15 6 | 90 | -0.026334 | | 1 3 2 3 | 4 2 1 1 | 10 21 | 310 | -0.029436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.198456 Printed all double excitations greater than 0.024803 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1918 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9607 % Double Excitation Contribution : 2.0393 % ||T1||/||T2|| : 6.9308 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.980128 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.042777 | | 2 1 1 1 | 2 6 1 2 | 2 14 | 197 | 0.028682 | | 2 1 1 1 | 3 6 2 2 | 6 14 | 201 | 0.028594 | | 1 1 2 1 | 7 5 1 2 | 13 13 | 193 | 0.037940 | | 1 1 2 1 | 8 5 1 2 | 14 13 | 194 | 0.030213 | | 1 3 2 3 | 5 2 1 1 | 11 21 | 311 | -0.028594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.197950 Printed all double excitations greater than 0.028561 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 915 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 9 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3942758000 10.7287902785 2 0.5681798155 15.4609592597 3 0.8236505820 22.4126724419 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.638637606399641 @@ 2 2 -459.464733590906519 @@ 2 3 -459.209262824388077 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3591 % Double Excitation Contribution (+/-): 0.1797 % / 0.4612 % ||T1||/||T2|| : 12.4511 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.982873 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 11 | (+) 152 | 0.019481 | | 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | -0.021583 | | 2 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | -0.016862 | | 1 1 2 1 | 2 2 1 2 | 8 10 | (-) 143 | -0.019432 | | 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | -0.025596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.199358 Printed all double excitations greater than 0.016011 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6294 % Double Excitation Contribution (+/-): 0.0821 % / 0.2885 % ||T1||/||T2|| : 16.3970 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.972399 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | -0.012827 | | 2 1 1 1 | 2 6 2 2 | 5 14 | (-) 200 | 0.014177 | | 4 1 3 1 | 1 6 1 1 | 15 6 | (-) 90 | -0.012521 | | 1 3 2 3 | 4 2 1 1 | 10 21 | (-) 310 | -0.014177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.199629 Printed all double excitations greater than 0.012175 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.4127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4757 % Double Excitation Contribution (+/-): 0.1272 % / 0.3972 % ||T1||/||T2|| : 13.7737 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.973953 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.021433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.199475 Printed all double excitations greater than 0.014482 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 465 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 10 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4107306752 11.1765502088 2 0.6185521447 16.8316600624 3 0.8522827688 23.1917938775 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.622182731231078 @@ 3 2 -459.414361261734314 @@ 3 3 -459.180630637593595 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9270 % Double Excitation Contribution : 2.0730 % ||T1||/||T2|| : 6.8731 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.984757 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | 0.035728 | | 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.044375 | | 1 1 3 1 | 6 1 1 2 | 13 9 | 133 | -0.030052 | | 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | 0.040115 | | 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | 0.052964 | | 1 1 3 1 | 3 4 1 2 | 10 12 | 175 | -0.031694 | | 1 1 3 1 | 4 7 1 2 | 11 15 | 221 | -0.030052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.197916 Printed all double excitations greater than 0.028796 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4620 % Double Excitation Contribution : 1.5380 % ||T1||/||T2|| : 8.0013 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.976801 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | 0.029558 | | 1 1 3 1 | 8 6 1 1 | 15 6 | 90 | -0.026334 | | 1 1 3 1 | 7 1 1 2 | 14 9 | 134 | -0.029436 | | 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | 0.044807 | | 1 1 3 1 | 5 7 1 2 | 12 15 | 222 | -0.029436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.198456 Printed all double excitations greater than 0.024803 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1918 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9607 % Double Excitation Contribution : 2.0393 % ||T1||/||T2|| : 6.9308 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.980128 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 7 2 2 | 6 15 | 216 | 0.028682 | | 1 1 3 1 | 8 1 1 2 | 15 9 | 135 | -0.028594 | | 1 1 3 1 | 6 6 1 2 | 13 14 | 208 | 0.042777 | | 1 1 3 1 | 1 7 1 2 | 8 15 | 218 | 0.037940 | | 1 1 3 1 | 2 7 1 2 | 9 15 | 219 | 0.030213 | | 1 1 3 1 | 6 7 1 2 | 13 15 | 223 | -0.028594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.197950 Printed all double excitations greater than 0.028561 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 915 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 10 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3942758000 10.7287902785 2 0.5681798155 15.4609592597 3 0.8236505820 22.4126724419 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.638637606399641 @@ 3 2 -459.464733590906519 @@ 3 3 -459.209262824388077 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3591 % Double Excitation Contribution (+/-): 0.1797 % / 0.4612 % ||T1||/||T2|| : 12.4511 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.982873 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | -0.021583 | | 1 1 3 1 | 8 3 1 2 | 15 11 | (-) 165 | -0.019432 | | 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | -0.025596 | | 1 1 3 1 | 5 6 1 2 | 12 14 | (+) 207 | -0.016862 | | 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 412 | -0.019481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.199358 Printed all double excitations greater than 0.016011 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6294 % Double Excitation Contribution (+/-): 0.0821 % / 0.2885 % ||T1||/||T2|| : 16.3970 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.972399 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 14 | (-) 196 | -0.012827 | | 1 1 3 1 | 8 6 1 1 | 15 6 | (-) 90 | -0.012521 | | 1 1 3 1 | 7 1 1 2 | 14 9 | (-) 134 | -0.014177 | | 1 1 3 1 | 5 7 1 2 | 12 15 | (-) 222 | -0.014177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.199629 Printed all double excitations greater than 0.012175 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.4127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4757 % Double Excitation Contribution (+/-): 0.1272 % / 0.3972 % ||T1||/||T2|| : 13.7737 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.973953 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 6 1 2 | 13 14 | (-) 208 | -0.021433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.199475 Printed all double excitations greater than 0.014482 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 409 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8515273423 23.1712376767 2 0.8522168877 23.1900011612 3 0.9280211674 25.2527405423 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.181386064095477 @@ 4 2 -459.180696518707975 @@ 4 3 -459.104892238958030 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.1712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5929 % Double Excitation Contribution : 1.4071 % ||T1||/||T2|| : 8.3706 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.698342 | | 3 2 | 1 1 | 3 | | 0.698347 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | 0.026175 | | 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | -0.026175 | | 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | 0.026175 | | 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | 0.026175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.198588 Printed all double excitations greater than 0.023724 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5865 % Double Excitation Contribution : 1.4135 % ||T1||/||T2|| : 8.3513 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.699984 | | 3 2 | 1 1 | 3 | | 0.700054 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | 0.026220 | | 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | -0.026218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.198581 Printed all double excitations greater than 0.023779 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.2527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6703 % Double Excitation Contribution : 1.3297 % ||T1||/||T2|| : 8.6144 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 7 | | 0.698807 | | 3 2 | 2 1 | 4 | | -0.698809 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 2 1 1 | 10 2 | 25 | -0.027548 | | 1 2 3 1 | 8 2 1 1 | 15 2 | 30 | 0.027549 | | 3 1 1 2 | 2 1 1 1 | 2 7 | 92 | -0.027549 | | 3 1 1 2 | 2 5 1 1 | 2 11 | 152 | -0.027549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.198666 Printed all double excitations greater than 0.023062 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 810 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8142273572 22.1562534517 2 0.8541488471 23.2425724518 3 0.8873754806 24.1467151403 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.218686049175744 @@ 4 2 -459.178764559268643 @@ 4 3 -459.145537925828251 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.1563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6320 % Double Excitation Contribution (+/-): 0.0899 % / 0.2781 % ||T1||/||T2|| : 16.4530 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.701654 | | 3 2 | 1 1 | 3 | | 0.701652 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.012402 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | -0.012402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.199632 Printed all double excitations greater than 0.012133 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.2426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5815 % Double Excitation Contribution (+/-): 0.0877 % / 0.3308 % ||T1||/||T2|| : 15.4248 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.702223 | | 3 2 | 1 1 | 3 | | -0.702222 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.010105 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003434 | | 3 2 1 1 | 2 1 2 1 | 5 1 | (-) 5 | -0.009139 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 16 | 0.003434 | | 3 2 1 1 | 1 2 2 1 | 4 2 | (-) 19 | -0.003938 | | 3 2 1 1 | 1 1 1 2 | 1 4 | (+) 46 | -0.002854 | | 3 2 1 1 | 2 1 1 2 | 2 4 | (+) 47 | -0.005464 | | 3 2 1 1 | 2 1 1 2 | 2 4 | (-) 47 | -0.003938 | | 3 2 1 1 | 2 1 2 2 | 5 4 | (-) 50 | -0.006541 | | 3 2 1 1 | 3 1 2 2 | 6 4 | (-) 51 | -0.002605 | | 3 2 1 1 | 1 2 1 2 | 1 5 | (+) 61 | -0.005464 | | 3 2 1 1 | 1 2 1 2 | 1 5 | (-) 61 | -0.009139 | | 3 2 1 1 | 1 2 2 2 | 4 5 | (-) 64 | -0.006541 | | 3 2 1 1 | 1 3 2 2 | 4 6 | (-) 79 | -0.002605 | | 4 2 2 1 | 1 1 1 1 | 7 1 | (-) 7 | 0.004491 | | 4 2 2 1 | 1 2 1 2 | 7 5 | (-) 67 | -0.006143 | | 1 2 3 1 | 1 1 1 1 | 8 1 | (-) 8 | 0.008188 | | 1 2 3 1 | 2 1 1 1 | 9 1 | (-) 9 | -0.002640 | | 1 2 3 1 | 3 1 1 1 | 10 1 | (-) 10 | 0.007586 | | 1 2 3 1 | 4 1 1 1 | 11 1 | (-) 11 | 0.004824 | | 1 2 3 1 | 8 1 1 1 | 15 1 | (+) 15 | 0.005569 | | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.007586 | | 1 2 3 1 | 1 1 1 2 | 8 4 | (-) 53 | 0.004086 | | 1 2 3 1 | 3 1 1 2 | 10 4 | (-) 55 | 0.005998 | | 1 2 3 1 | 5 1 1 2 | 12 4 | (-) 57 | -0.002972 | | 1 2 3 1 | 8 1 1 2 | 15 4 | (-) 60 | -0.005998 | | 1 2 3 1 | 2 2 1 2 | 9 5 | (-) 69 | -0.004475 | | 1 2 3 1 | 3 2 1 2 | 10 5 | (-) 70 | 0.003299 | | 1 2 3 1 | 4 2 1 2 | 11 5 | (-) 71 | -0.005050 | | 1 2 3 1 | 8 2 1 2 | 15 5 | (-) 75 | -0.003299 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (+) 91 | -0.005569 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | -0.007586 | | 3 1 1 2 | 1 1 2 1 | 4 7 | (-) 94 | -0.005998 | | 3 1 1 2 | 2 1 2 1 | 5 7 | (-) 95 | -0.003299 | | 3 1 1 2 | 1 2 1 1 | 1 8 | (-) 106 | 0.004491 | | 3 1 1 2 | 2 2 2 1 | 5 8 | (-) 110 | -0.006143 | | 3 1 1 2 | 1 3 1 1 | 1 9 | (-) 121 | 0.008188 | | 3 1 1 2 | 1 3 2 1 | 4 9 | (-) 124 | 0.004086 | | 3 1 1 2 | 1 4 1 1 | 1 10 | (-) 136 | -0.002640 | | 3 1 1 2 | 2 4 2 1 | 5 10 | (-) 140 | -0.004475 | | 3 1 1 2 | 1 5 1 1 | 1 11 | (-) 151 | -0.007586 | | 3 1 1 2 | 1 5 2 1 | 4 11 | (-) 154 | -0.005998 | | 3 1 1 2 | 2 5 2 1 | 5 11 | (-) 155 | -0.003299 | | 3 1 1 2 | 1 6 1 1 | 1 12 | (-) 166 | 0.004824 | | 3 1 1 2 | 2 6 2 1 | 5 12 | (-) 170 | -0.005050 | | 3 1 1 2 | 1 7 2 1 | 4 13 | (-) 184 | -0.002972 | | 4 1 2 2 | 1 1 1 1 | 7 7 | (-) 97 | -0.005369 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | 0.010832 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | 0.008768 | | 4 1 2 2 | 1 4 1 1 | 7 10 | (+) 142 | -0.004512 | | 4 1 2 2 | 1 4 1 1 | 7 10 | (-) 142 | -0.004997 | | 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | -0.005369 | | 1 1 3 2 | 2 1 1 1 | 9 7 | (-) 99 | -0.004320 | | 1 1 3 2 | 3 1 1 1 | 10 7 | (-) 100 | 0.005267 | | 1 1 3 2 | 4 1 1 1 | 11 7 | (-) 101 | -0.004930 | | 1 1 3 2 | 8 1 1 1 | 15 7 | (-) 105 | -0.009581 | | 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.008767 | | 1 1 3 2 | 2 2 1 1 | 9 8 | (-) 114 | -0.004997 | | 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | 0.005369 | | 1 1 3 2 | 8 2 1 1 | 15 8 | (-) 120 | -0.005369 | | 1 1 3 2 | 4 3 1 1 | 11 9 | (-) 131 | 0.007419 | | 1 1 3 2 | 5 3 1 1 | 12 9 | (-) 132 | -0.003202 | | 1 1 3 2 | 1 4 1 1 | 8 10 | (+) 143 | -0.004667 | | 1 1 3 2 | 2 4 1 1 | 9 10 | (-) 144 | -0.005077 | | 1 1 3 2 | 3 4 1 1 | 10 10 | (-) 145 | 0.004320 | | 1 1 3 2 | 4 4 1 1 | 11 10 | (-) 146 | -0.003929 | | 1 1 3 2 | 8 4 1 1 | 15 10 | (-) 150 | -0.004320 | | 1 1 3 2 | 2 5 1 1 | 9 11 | (-) 159 | -0.004320 | | 1 1 3 2 | 3 5 1 1 | 10 11 | (-) 160 | 0.009581 | | 1 1 3 2 | 4 5 1 1 | 11 11 | (-) 161 | -0.004930 | | 1 1 3 2 | 8 5 1 1 | 15 11 | (-) 165 | -0.005268 | | 1 1 3 2 | 1 6 1 1 | 8 12 | (+) 173 | -0.007455 | | 1 1 3 2 | 1 6 1 1 | 8 12 | (-) 173 | 0.007419 | | 1 1 3 2 | 2 6 1 1 | 9 12 | (+) 174 | 0.002654 | | 1 1 3 2 | 2 6 1 1 | 9 12 | (-) 174 | -0.003929 | | 1 1 3 2 | 3 6 1 1 | 10 12 | (-) 175 | 0.004930 | | 1 1 3 2 | 8 6 1 1 | 15 12 | (-) 180 | -0.004930 | | 1 1 3 2 | 1 7 1 1 | 8 13 | (-) 188 | -0.003202 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 242 | -0.007602 | | 4 1 1 1 | 1 6 2 1 | 2 6 | (-) 267 | 0.005129 | | 4 1 1 1 | 1 7 1 1 | 1 7 | (+) 274 | -0.003222 | | 4 1 1 1 | 1 1 1 2 | 1 9 | (-) 290 | -0.003282 | | 4 1 1 1 | 1 7 1 2 | 1 15 | (+) 338 | 0.003659 | | 4 1 1 1 | 1 7 2 2 | 2 15 | (+) 339 | 0.005569 | | 4 1 1 1 | 1 7 2 2 | 2 15 | (-) 339 | 0.007602 | | 4 1 1 1 | 1 8 1 2 | 1 16 | (+) 346 | 0.004931 | | 4 1 1 1 | 1 8 1 2 | 1 16 | (-) 346 | -0.005300 | | 4 1 1 1 | 1 8 2 2 | 2 16 | (-) 347 | 0.005129 | | 3 1 2 1 | 2 3 1 1 | 4 3 | (-) 245 | 0.007602 | | 3 1 2 1 | 3 6 1 1 | 5 6 | (+) 270 | -0.002750 | | 3 1 2 1 | 3 8 1 1 | 5 8 | (-) 286 | 0.010563 | | 3 1 2 1 | 2 1 1 2 | 4 9 | (-) 293 | 0.002689 | | 3 1 2 1 | 1 2 1 2 | 3 10 | (+) 300 | 0.005483 | | 3 1 2 1 | 2 2 1 2 | 4 10 | (+) 301 | 0.005200 | | 3 1 2 1 | 2 2 1 2 | 4 10 | (-) 301 | -0.003383 | | 3 1 2 1 | 2 3 1 2 | 4 11 | (-) 309 | -0.003669 | | 3 1 2 1 | 2 6 1 2 | 4 14 | (-) 333 | -0.003814 | | 3 1 2 1 | 1 7 1 2 | 3 15 | (+) 340 | 0.003222 | | 2 1 3 1 | 2 5 1 1 | 7 5 | (-) 264 | -0.005129 | | 2 1 3 1 | 1 6 1 1 | 6 6 | (+) 271 | 0.004418 | | 2 1 3 1 | 2 6 1 1 | 7 6 | (+) 272 | -0.003659 | | 2 1 3 1 | 3 6 1 1 | 8 6 | (+) 273 | 0.005569 | | 2 1 3 1 | 3 6 1 1 | 8 6 | (-) 273 | 0.007602 | | 2 1 3 1 | 2 7 1 1 | 7 7 | (+) 280 | -0.004931 | | 2 1 3 1 | 2 7 1 1 | 7 7 | (-) 280 | 0.005300 | | 2 1 3 1 | 3 7 1 1 | 8 7 | (-) 281 | 0.005129 | | 2 1 3 1 | 1 8 1 1 | 6 8 | (-) 287 | -0.002772 | | 2 1 3 1 | 3 8 1 1 | 8 8 | (-) 289 | 0.003715 | | 2 1 3 1 | 2 2 1 2 | 7 10 | (+) 304 | 0.005424 | | 2 1 3 1 | 2 3 1 2 | 7 11 | (-) 312 | -0.006741 | | 2 1 3 1 | 2 6 1 2 | 7 14 | (+) 336 | 0.002750 | | 2 1 3 1 | 3 6 1 2 | 8 14 | (+) 337 | -0.004418 | | 2 1 3 1 | 2 8 1 2 | 7 16 | (-) 352 | -0.003715 | | 2 1 3 1 | 3 8 1 2 | 8 16 | (-) 353 | 0.003282 | | 4 2 1 2 | 1 1 2 1 | 2 17 | (-) 355 | -0.010563 | | 4 2 1 2 | 1 3 1 1 | 1 19 | (+) 370 | -0.005424 | | 3 2 2 2 | 1 1 1 1 | 3 17 | (-) 356 | 0.002772 | | 3 2 2 2 | 3 2 1 1 | 5 18 | (+) 366 | -0.005483 | | 2 2 3 2 | 1 1 1 1 | 6 17 | (-) 359 | -0.002689 | | 2 2 3 2 | 1 2 1 1 | 6 18 | (+) 367 | -0.005200 | | 2 2 3 2 | 1 2 1 1 | 6 18 | (-) 367 | 0.003383 | | 2 2 3 2 | 1 3 1 1 | 6 19 | (-) 375 | 0.006741 | | 4 3 1 3 | 1 1 1 1 | 1 20 | (-) 378 | 0.003669 | | 3 3 2 3 | 1 3 1 1 | 3 22 | (-) 396 | 0.003814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.199581 Printed all double excitations greater than 0.002588 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.1467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7191 % Double Excitation Contribution (+/-): 0.0600 % / 0.2210 % ||T1||/||T2|| : 18.8402 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 7 | | 0.698532 | | 3 2 | 2 1 | 4 | | 0.698533 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | 0.012990 | | 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | -0.012990 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.199719 Printed all double excitations greater than 0.010601 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 22 Number of t2 amplitudes : 529 Total number of amplitudes in ccsd : 551 Iter. 1: Coupled cluster RSTAR energy : -460.0329134064003824 Iter. 1: Coupled cluster CCSD energy : -460.0453725040611062 Iter. 2: Coupled cluster CCSD energy : -460.0477363444171033 Iter. 3: Coupled cluster CCSD energy : -460.0478340152801593 Iter. 4: Coupled cluster CCSD energy : -460.0478277164853580 Iter. 5: Coupled cluster CCSD energy : -460.0478261162003264 Iter. 6: Coupled cluster CCSD energy : -460.0478268461430389 Iter. 7: Coupled cluster CCSD energy : -460.0478268046976495 Iter. 8: Coupled cluster CCSD energy : -460.0478268027458739 CCSD energy converged to within 0.10D-07 is -460.047826802746 Final 2-norm of the CC vector function: 5.31151159D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -459.8884817734 Total RSTAR energy: -460.0329134064 Total CCSD energy: -460.0478268027 +--------------------------------------------+ ! 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: 551 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 0.5894638491 16.0401272751 2 0.8058766664 21.9290195962 3 0.8469945587 23.0478943611 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.458362953669734 @@ 1 2 -459.241950136312767 @@ 1 3 -459.200832244023729 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5712 % Double Excitation Contribution : 4.4288 % ||T1||/||T2|| : 4.6454 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.972867 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | -0.045579 | | 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | 0.081624 | | 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | -0.042645 | | 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | 0.047897 | | 2 1 2 1 | 2 1 1 2 | 18 9 | 162 | -0.056554 | | 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | -0.042645 | | 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | 0.047897 | | 3 1 3 1 | 2 1 1 2 | 21 9 | 219 | -0.056554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.195521 Printed all double excitations greater than 0.042090 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9049 % Double Excitation Contribution : 4.0951 % ||T1||/||T2|| : 4.8394 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.897246 | | 2 2 | 2 1 | 18 | | -0.206647 | | 3 3 | 2 1 | 21 | | -0.206647 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 1 | 10 2 | 47 | -0.040961 | | 1 1 1 1 | 3 2 2 2 | 11 10 | 65 | 0.064854 | | 2 1 2 1 | 2 2 1 1 | 18 2 | 155 | -0.044376 | | 3 1 3 1 | 2 2 1 1 | 21 2 | 212 | -0.044376 | | 1 2 2 1 | 2 2 1 2 | 8 5 | 286 | -0.043236 | | 1 1 2 2 | 4 2 1 1 | 10 8 | 306 | 0.042688 | | 4 1 3 2 | 1 2 1 1 | 15 8 | 366 | -0.042688 | | 1 3 3 1 | 2 2 1 2 | 9 5 | 414 | -0.043236 | | 1 4 3 2 | 2 1 1 1 | 9 7 | 416 | -0.042688 | | 1 1 3 3 | 4 2 1 1 | 11 9 | 437 | -0.042688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.195862 Printed all double excitations greater than 0.040473 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4457 % Double Excitation Contribution : 2.5543 % ||T1||/||T2|| : 6.1766 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 17 | | 0.696506 | | 3 3 | 1 1 | 20 | | -0.696506 | +-----------------------------------------------------------------------------+ | 1 1 2 2 | 2 1 1 1 | 8 7 | 288 | -0.037668 | | 1 1 3 3 | 2 1 1 1 | 9 8 | 417 | 0.037669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.197429 Printed all double excitations greater than 0.031964 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1080 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 0.5632366075 15.3264477274 2 0.7101483354 19.3241191995 3 0.7638651713 20.7858286620 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.484590195260864 @@ 1 2 -459.337678467389367 @@ 1 3 -459.283961631402121 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3264 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8603 % Double Excitation Contribution (+/-): 0.2074 % / 0.9322 % ||T1||/||T2|| : 9.3137 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.966965 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | 0.030594 | | 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | 0.023512 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.026551 | | 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | 0.023512 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.026551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.198857 Printed all double excitations greater than 0.021351 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3241 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2260 % Double Excitation Contribution (+/-): 0.1089 % / 0.6651 % ||T1||/||T2|| : 11.3226 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.927772 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | -0.020904 | | 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | 0.019469 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | -0.021986 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | -0.021986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9287 Printed all single excitations greater than 0.199225 Printed all double excitations greater than 0.017595 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6116 % Double Excitation Contribution (+/-): 0.1081 % / 0.2803 % ||T1||/||T2|| : 16.0150 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 2 | 11 | | 0.200897 | | 2 2 | 1 1 | 17 | | 0.669079 | | 3 3 | 1 1 | 20 | | 0.669079 | +-----------------------------------------------------------------------------+ | 1 2 2 1 | 4 1 1 1 | 10 1 | (-) 299 | 0.013175 | | 4 2 3 1 | 1 1 1 1 | 15 1 | (-) 359 | -0.013175 | | 4 3 2 1 | 1 1 1 1 | 7 1 | (-) 395 | -0.013175 | | 1 3 3 1 | 4 1 1 1 | 11 1 | (-) 429 | -0.013175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.199611 Printed all double excitations greater than 0.012464 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 465 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 0.4077548900 11.0955749740 2 0.6147108601 16.7271333914 3 0.8427762485 22.9331083015 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.640071912794383 @@ 2 2 -459.433115942677318 @@ 2 3 -459.205050554226716 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0668 % Double Excitation Contribution : 2.9332 % ||T1||/||T2|| : 5.7526 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.980356 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | 0.048005 | | 2 1 1 1 | 1 6 2 2 | 4 14 | 199 | 0.035937 | | 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | 0.047646 | | 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | 0.041676 | | 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | 0.064220 | | 4 1 3 1 | 1 2 1 2 | 15 10 | 150 | -0.036208 | | 1 3 2 3 | 3 2 1 1 | 9 21 | 309 | -0.035937 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.197045 Printed all double excitations greater than 0.034253 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4083 % Double Excitation Contribution : 2.5917 % ||T1||/||T2|| : 6.1307 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.971842 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | 0.062152 | | 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.041755 | | 2 1 1 1 | 2 6 2 2 | 5 14 | 200 | 0.035063 | | 1 3 2 3 | 4 2 1 1 | 10 21 | 310 | -0.035063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.197391 Printed all double excitations greater than 0.032197 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0327 % Double Excitation Contribution : 3.9673 % ||T1||/||T2|| : 4.9200 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.970763 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.059792 | | 1 1 2 1 | 7 5 1 2 | 13 13 | 193 | 0.054542 | | 1 1 2 1 | 8 5 1 2 | 14 13 | 194 | 0.044279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.195993 Printed all double excitations greater than 0.039836 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 915 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 0.3918682895 10.6632785862 2 0.5657929106 15.3960082724 3 0.8160969993 22.2071290001 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.655958513211658 @@ 2 2 -459.482033892190771 @@ 2 3 -459.231729803462827 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1691 % Double Excitation Contribution (+/-): 0.1779 % / 0.6530 % ||T1||/||T2|| : 10.9247 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.982085 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 11 | (+) 152 | 0.019158 | | 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | -0.024041 | | 1 1 2 1 | 2 2 1 2 | 8 10 | (-) 143 | -0.020722 | | 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | -0.030725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.199167 Printed all double excitations greater than 0.018231 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4365 % Double Excitation Contribution (+/-): 0.0829 % / 0.4807 % ||T1||/||T2|| : 13.2836 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.972059 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | -0.017223 | | 2 1 1 1 | 2 6 2 2 | 5 14 | (-) 200 | 0.018250 | | 4 1 3 1 | 1 6 1 1 | 15 6 | (-) 90 | -0.015873 | | 1 3 2 3 | 4 2 1 1 | 10 21 | (-) 310 | -0.018250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.199436 Printed all double excitations greater than 0.015014 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2071 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0450 % Double Excitation Contribution (+/-): 0.1430 % / 0.8120 % ||T1||/||T2|| : 10.1839 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.973602 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.032564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.199043 Printed all double excitations greater than 0.019545 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 465 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 0.4077548900 11.0955749740 2 0.6147108601 16.7271333914 3 0.8427762485 22.9331083015 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.640071912794383 @@ 3 2 -459.433115942677318 @@ 3 3 -459.205050554226716 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0668 % Double Excitation Contribution : 2.9332 % ||T1||/||T2|| : 5.7526 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.980356 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | 0.047646 | | 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.048005 | | 1 1 3 1 | 6 1 1 2 | 13 9 | 133 | -0.035937 | | 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | 0.041676 | | 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | 0.064220 | | 1 1 3 1 | 3 4 1 2 | 10 12 | 175 | -0.036208 | | 1 1 3 1 | 4 7 1 2 | 11 15 | 221 | -0.035937 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.197045 Printed all double excitations greater than 0.034253 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4083 % Double Excitation Contribution : 2.5917 % ||T1||/||T2|| : 6.1307 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.971842 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | 0.041755 | | 1 1 3 1 | 7 1 1 2 | 14 9 | 134 | -0.035063 | | 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | 0.062152 | | 1 1 3 1 | 5 7 1 2 | 12 15 | 222 | -0.035063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.197391 Printed all double excitations greater than 0.032197 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0327 % Double Excitation Contribution : 3.9673 % ||T1||/||T2|| : 4.9200 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.970763 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 6 1 2 | 13 14 | 208 | 0.059792 | | 1 1 3 1 | 1 7 1 2 | 8 15 | 218 | 0.054542 | | 1 1 3 1 | 2 7 1 2 | 9 15 | 219 | 0.044279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.195993 Printed all double excitations greater than 0.039836 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 915 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 0.3918682895 10.6632785862 2 0.5657929106 15.3960082724 3 0.8160969993 22.2071290001 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.655958513211658 @@ 3 2 -459.482033892190771 @@ 3 3 -459.231729803462827 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1691 % Double Excitation Contribution (+/-): 0.1779 % / 0.6530 % ||T1||/||T2|| : 10.9247 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.982085 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | -0.024041 | | 1 1 3 1 | 8 3 1 2 | 15 11 | (-) 165 | -0.020722 | | 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | -0.030725 | | 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 412 | -0.019158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.199167 Printed all double excitations greater than 0.018231 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4365 % Double Excitation Contribution (+/-): 0.0829 % / 0.4807 % ||T1||/||T2|| : 13.2836 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.972059 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 14 | (-) 196 | -0.017223 | | 1 1 3 1 | 8 6 1 1 | 15 6 | (-) 90 | -0.015873 | | 1 1 3 1 | 7 1 1 2 | 14 9 | (-) 134 | -0.018250 | | 1 1 3 1 | 5 7 1 2 | 12 15 | (-) 222 | -0.018250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.199436 Printed all double excitations greater than 0.015014 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2071 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0450 % Double Excitation Contribution (+/-): 0.1430 % / 0.8120 % ||T1||/||T2|| : 10.1839 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.973602 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 6 1 2 | 13 14 | (-) 208 | -0.032564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.199043 Printed all double excitations greater than 0.019545 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 409 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 0.8451330119 22.9972390959 2 0.8469944619 23.0478917268 3 0.9225655007 25.1042842978 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.202693790826231 @@ 4 2 -459.200832340834097 @@ 4 3 -459.125261302068509 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.9972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1604 % Double Excitation Contribution : 2.8396 % ||T1||/||T2|| : 5.8495 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.694010 | | 3 2 | 1 1 | 3 | | 0.694011 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 1 | 5 1 | 5 | -0.022498 | | 3 2 1 1 | 1 2 2 1 | 4 2 | 19 | 0.012183 | | 3 2 1 1 | 2 1 1 2 | 2 4 | 47 | -0.012183 | | 3 2 1 1 | 2 1 2 2 | 5 4 | 50 | -0.019645 | | 3 2 1 1 | 3 1 2 2 | 6 4 | 51 | -0.008469 | | 3 2 1 1 | 1 2 1 2 | 1 5 | 61 | 0.022498 | | 3 2 1 1 | 1 2 2 2 | 4 5 | 64 | 0.019645 | | 3 2 1 1 | 1 3 2 2 | 4 6 | 79 | 0.008469 | | 4 2 2 1 | 1 2 1 2 | 7 5 | 67 | 0.015987 | | 1 2 3 1 | 1 1 1 1 | 8 1 | 8 | 0.016045 | | 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | 0.032425 | | 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | -0.032425 | | 1 2 3 1 | 1 1 1 2 | 8 4 | 53 | 0.009180 | | 1 2 3 1 | 3 1 1 2 | 10 4 | 55 | 0.019877 | | 1 2 3 1 | 8 1 1 2 | 15 4 | 60 | -0.019877 | | 1 2 3 1 | 2 2 1 2 | 9 5 | 69 | 0.011212 | | 1 2 3 1 | 4 2 1 2 | 11 5 | 71 | 0.011794 | | 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | 0.032425 | | 3 1 1 2 | 1 1 2 1 | 4 7 | 94 | 0.019877 | | 3 1 1 2 | 2 2 2 1 | 5 8 | 110 | -0.015987 | | 3 1 1 2 | 1 3 1 1 | 1 9 | 121 | -0.016045 | | 3 1 1 2 | 1 3 2 1 | 4 9 | 124 | -0.009180 | | 3 1 1 2 | 2 4 2 1 | 5 10 | 140 | -0.011212 | | 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | 0.032425 | | 3 1 1 2 | 1 5 2 1 | 4 11 | 154 | 0.019877 | | 3 1 1 2 | 2 6 2 1 | 5 12 | 170 | -0.011794 | | 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | 0.032411 | | 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.014588 | | 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | 0.032411 | | 1 1 3 2 | 1 1 1 1 | 8 7 | 98 | 0.016468 | | 1 1 3 2 | 2 1 1 1 | 9 7 | 99 | 0.011383 | | 1 1 3 2 | 4 1 1 1 | 11 7 | 101 | 0.026715 | | 1 1 3 2 | 5 1 1 1 | 12 7 | 102 | -0.007459 | | 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | 0.014588 | | 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | 0.032411 | | 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | -0.032411 | | 1 1 3 2 | 3 3 1 1 | 10 9 | 130 | 0.016468 | | 1 1 3 2 | 4 3 1 1 | 11 9 | 131 | -0.008185 | | 1 1 3 2 | 8 3 1 1 | 15 9 | 135 | -0.016468 | | 1 1 3 2 | 3 4 1 1 | 10 10 | 145 | 0.011383 | | 1 1 3 2 | 8 4 1 1 | 15 10 | 150 | -0.011383 | | 1 1 3 2 | 1 5 1 1 | 8 11 | 158 | 0.016468 | | 1 1 3 2 | 2 5 1 1 | 9 11 | 159 | 0.011383 | | 1 1 3 2 | 4 5 1 1 | 11 11 | 161 | 0.026715 | | 1 1 3 2 | 5 5 1 1 | 12 11 | 162 | -0.007459 | | 1 1 3 2 | 1 6 1 1 | 8 12 | 173 | 0.008185 | | 1 1 3 2 | 3 6 1 1 | 10 12 | 175 | 0.026715 | | 1 1 3 2 | 8 6 1 1 | 15 12 | 180 | -0.026715 | | 1 1 3 2 | 3 7 1 1 | 10 13 | 190 | -0.007459 | | 1 1 3 2 | 8 7 1 1 | 15 13 | 195 | 0.007459 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 242 | 0.023408 | | 4 1 1 1 | 1 6 2 1 | 2 6 | 267 | -0.017517 | | 4 1 1 1 | 1 6 1 2 | 1 14 | 330 | -0.007031 | | 4 1 1 1 | 1 7 2 2 | 2 15 | 339 | 0.023408 | | 4 1 1 1 | 1 8 1 2 | 1 16 | 346 | -0.013003 | | 4 1 1 1 | 1 8 2 2 | 2 16 | 347 | 0.017517 | | 3 1 2 1 | 2 3 1 1 | 4 3 | 245 | -0.023408 | | 3 1 2 1 | 3 8 1 1 | 5 8 | 286 | 0.021678 | | 3 1 2 1 | 2 1 1 2 | 4 9 | 293 | 0.006849 | | 3 1 2 1 | 1 2 1 2 | 3 10 | 300 | 0.006901 | | 3 1 2 1 | 2 2 1 2 | 4 10 | 301 | -0.006862 | | 3 1 2 1 | 3 2 1 2 | 5 10 | 302 | 0.007095 | | 3 1 2 1 | 2 3 1 2 | 4 11 | 309 | -0.014661 | | 2 1 3 1 | 2 5 1 1 | 7 5 | 264 | 0.017517 | | 2 1 3 1 | 3 6 1 1 | 8 6 | 273 | 0.023408 | | 2 1 3 1 | 1 7 1 1 | 6 7 | 279 | 0.007575 | | 2 1 3 1 | 2 7 1 1 | 7 7 | 280 | 0.013003 | | 2 1 3 1 | 3 7 1 1 | 8 7 | 281 | 0.017517 | | 2 1 3 1 | 1 8 1 1 | 6 8 | 287 | -0.010731 | | 2 1 3 1 | 3 8 1 1 | 8 8 | 289 | 0.021678 | | 2 1 3 1 | 2 3 1 2 | 7 11 | 312 | -0.014661 | | 2 1 3 1 | 3 7 1 2 | 8 15 | 345 | -0.007575 | | 2 1 3 1 | 2 8 1 2 | 7 16 | 352 | -0.021678 | | 4 2 1 2 | 1 1 2 1 | 2 17 | 355 | -0.021678 | | 3 2 2 2 | 1 1 1 1 | 3 17 | 356 | 0.010731 | | 3 2 2 2 | 3 2 1 1 | 5 18 | 366 | -0.006901 | | 2 2 3 2 | 1 1 1 1 | 6 17 | 359 | -0.006849 | | 2 2 3 2 | 1 2 1 1 | 6 18 | 367 | 0.006862 | | 2 2 3 2 | 2 2 1 1 | 7 18 | 368 | -0.007095 | | 2 2 3 2 | 1 3 1 1 | 6 19 | 375 | 0.014661 | | 4 3 1 3 | 1 1 1 1 | 1 20 | 378 | 0.014661 | | 2 3 3 3 | 1 3 1 1 | 6 22 | 399 | 0.007031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.197140 Printed all double excitations greater than 0.006740 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1367 % Double Excitation Contribution : 2.8633 % ||T1||/||T2|| : 5.8245 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.695401 | | 3 2 | 1 1 | 3 | | 0.695401 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.037605 | | 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.037605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.197116 Printed all double excitations greater than 0.033842 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.1043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4776 % Double Excitation Contribution : 2.5224 % ||T1||/||T2|| : 6.2165 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 7 | | 0.695482 | | 3 2 | 2 1 | 4 | | -0.695483 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 2 1 1 | 10 2 | 25 | -0.034641 | | 1 2 3 1 | 8 2 1 1 | 15 2 | 30 | 0.034641 | | 3 1 1 2 | 2 1 1 1 | 2 7 | 92 | -0.034641 | | 3 1 1 2 | 2 5 1 1 | 2 11 | 152 | -0.034641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.197461 Printed all double excitations greater than 0.031764 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 810 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 0.8104127037 22.0524514485 2 0.8464108894 23.0320119109 3 0.8839678572 24.0539889929 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.237414099066257 @@ 4 2 -459.201415913347660 @@ 4 3 -459.163858945496827 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.0525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3680 % Double Excitation Contribution (+/-): 0.0965 % / 0.5354 % ||T1||/||T2|| : 12.5395 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.701053 | | 3 2 | 1 1 | 3 | | 0.701053 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | 0.016219 | | 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | 0.016219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.199367 Printed all double excitations greater than 0.015899 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0320 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1102 % Double Excitation Contribution (+/-): 0.1301 % / 0.7596 % ||T1||/||T2|| : 10.5541 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.701605 | | 3 2 | 1 1 | 3 | | -0.701605 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | 0.021874 | | 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.021874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.199108 Printed all double excitations greater than 0.018865 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.0540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4845 % Double Excitation Contribution (+/-): 0.0676 % / 0.4480 % ||T1||/||T2|| : 13.8913 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 7 | | 0.698555 | | 3 2 | 2 1 | 4 | | 0.698555 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | 0.017946 | | 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | -0.017946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.199484 Printed all double excitations greater than 0.014360 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 22 Number of t2 amplitudes : 529 Total number of amplitudes in ccsd : 551 Iter. 1: Coupled cluster RSTAR energy : -460.0478268027458739 Iter. 1: Coupled cluster CC3 energy : -460.0497265369884303 Iter. 2: Coupled cluster CC3 energy : -460.0498572119740288 Iter. 3: Coupled cluster CC3 energy : -460.0498750342963490 Iter. 4: Coupled cluster CC3 energy : -460.0498752541612930 Iter. 5: Coupled cluster CC3 energy : -460.0498752376644234 Iter. 6: Coupled cluster CC3 energy : -460.0498751989952666 Iter. 7: Coupled cluster CC3 energy : -460.0498751805521920 Iter. 8: Coupled cluster CC3 energy : -460.0498751808551106 CC3 energy converged to within 0.10D-07 is -460.049875180855 Final 2-norm of the CC vector function: 6.21120080D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -459.8884817734 Total RSTAR energy: -460.0478268027 Total CC3 energy: -460.0498751809 +--------------------------------------------+ ! 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: 551 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= 0.846995 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5880829455 16.0025509776 2 0.8043358559 21.8870920094 3 0.8447376755 22.9864814437 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.461792235343808 @@ 1 2 -459.245539324931599 @@ 1 3 -459.205137505390610 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9915 % Double Excitation Contribution : 5.0085 % ||T1||/||T2|| : 4.3550 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.969864 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | -0.048288 | | 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | 0.086578 | | 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | 0.052208 | | 2 1 2 1 | 2 1 1 2 | 18 9 | 162 | -0.060420 | | 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | 0.052208 | | 3 1 3 1 | 2 1 1 2 | 21 9 | 219 | -0.060420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.194927 Printed all double excitations greater than 0.044760 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5662 % Double Excitation Contribution : 4.4338 % ||T1||/||T2|| : 4.6427 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.894889 | | 2 2 | 2 1 | 18 | | -0.205705 | | 3 3 | 2 1 | 21 | | -0.205705 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 1 | 10 2 | 47 | -0.042297 | | 1 1 1 1 | 3 2 2 2 | 11 10 | 65 | 0.067783 | | 2 1 2 1 | 2 2 1 1 | 18 2 | 155 | -0.045882 | | 3 1 3 1 | 2 2 1 1 | 21 2 | 212 | -0.045882 | | 1 2 2 1 | 2 2 1 2 | 8 5 | 286 | -0.044835 | | 1 1 2 2 | 4 2 1 1 | 10 8 | 306 | 0.044345 | | 4 1 3 2 | 1 2 1 1 | 15 8 | 366 | -0.044345 | | 1 3 3 1 | 2 2 1 2 | 9 5 | 414 | -0.044835 | | 1 4 3 2 | 2 1 1 1 | 9 7 | 416 | -0.044345 | | 1 1 3 3 | 4 2 1 1 | 11 9 | 437 | -0.044345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9529 Printed all single excitations greater than 0.195516 Printed all double excitations greater than 0.042113 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0322 % Double Excitation Contribution : 2.9678 % ||T1||/||T2|| : 5.7180 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 17 | | 0.694898 | | 3 3 | 1 1 | 20 | | -0.694898 | +-----------------------------------------------------------------------------+ | 1 1 2 2 | 2 1 1 1 | 8 7 | 288 | -0.051291 | | 1 1 3 3 | 2 1 1 1 | 9 8 | 417 | 0.051291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.197010 Printed all double excitations greater than 0.034454 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= 0.844738 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.588083 16.002561 2 0.804337 21.887127 3 0.844740 22.986534 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.205135569439221 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9915 % Double Excitation Contribution : 5.0085 % ||T1||/||T2|| : 4.3550 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.969864 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | -0.048288 | | 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | 0.086578 | | 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | 0.052208 | | 2 1 2 1 | 2 1 1 2 | 18 9 | 162 | -0.060420 | | 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | 0.052208 | | 3 1 3 1 | 2 1 1 2 | 21 9 | 219 | -0.060420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.194927 Printed all double excitations greater than 0.044760 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5662 % Double Excitation Contribution : 4.4338 % ||T1||/||T2|| : 4.6427 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.894889 | | 2 2 | 2 1 | 18 | | -0.205705 | | 3 3 | 2 1 | 21 | | -0.205705 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 1 | 10 2 | 47 | -0.042297 | | 1 1 1 1 | 3 2 2 2 | 11 10 | 65 | 0.067783 | | 2 1 2 1 | 2 2 1 1 | 18 2 | 155 | -0.045882 | | 3 1 3 1 | 2 2 1 1 | 21 2 | 212 | -0.045882 | | 1 2 2 1 | 2 2 1 2 | 8 5 | 286 | -0.044835 | | 1 1 2 2 | 4 2 1 1 | 10 8 | 306 | 0.044345 | | 4 1 3 2 | 1 2 1 1 | 15 8 | 366 | -0.044345 | | 1 3 3 1 | 2 2 1 2 | 9 5 | 414 | -0.044835 | | 1 4 3 2 | 2 1 1 1 | 9 7 | 416 | -0.044345 | | 1 1 3 3 | 4 2 1 1 | 11 9 | 437 | -0.044345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9529 Printed all single excitations greater than 0.195516 Printed all double excitations greater than 0.042113 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0322 % Double Excitation Contribution : 2.9678 % ||T1||/||T2|| : 5.7180 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 17 | | 0.694898 | | 3 3 | 1 1 | 20 | | -0.694898 | +-----------------------------------------------------------------------------+ | 1 1 2 2 | 2 1 1 1 | 8 7 | 288 | -0.051291 | | 1 1 3 3 | 2 1 1 1 | 9 8 | 417 | 0.051291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.197010 Printed all double excitations greater than 0.034454 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= 0.804337 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.588109 16.003272 2 0.804366 21.887913 Converged root to diff. -0.000029 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.245509142717822 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9997 % Double Excitation Contribution : 5.0003 % ||T1||/||T2|| : 4.3588 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.969907 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | -0.048247 | | 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | 0.086503 | | 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | 0.052142 | | 2 1 2 1 | 2 1 1 2 | 18 9 | 162 | -0.060366 | | 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | 0.052142 | | 3 1 3 1 | 2 1 1 2 | 21 9 | 219 | -0.060366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.194936 Printed all double excitations greater than 0.044723 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5704 % Double Excitation Contribution : 4.4296 % ||T1||/||T2|| : 4.6449 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.894909 | | 2 2 | 2 1 | 18 | | -0.205711 | | 3 3 | 2 1 | 21 | | -0.205711 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 1 | 10 2 | 47 | -0.042275 | | 1 1 1 1 | 3 2 2 2 | 11 10 | 65 | 0.067756 | | 2 1 2 1 | 2 2 1 1 | 18 2 | 155 | -0.045863 | | 3 1 3 1 | 2 2 1 1 | 21 2 | 212 | -0.045863 | | 1 2 2 1 | 2 2 1 2 | 8 5 | 286 | -0.044811 | | 1 1 2 2 | 4 2 1 1 | 10 8 | 306 | 0.044323 | | 4 1 3 2 | 1 2 1 1 | 15 8 | 366 | -0.044323 | | 1 3 3 1 | 2 2 1 2 | 9 5 | 414 | -0.044811 | | 1 4 3 2 | 2 1 1 1 | 9 7 | 416 | -0.044323 | | 1 1 3 3 | 4 2 1 1 | 11 9 | 437 | -0.044323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9529 Printed all single excitations greater than 0.195520 Printed all double excitations greater than 0.042093 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.588109 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.588229 16.006532 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.588229 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.588229 16.006531 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 -459.461645957635540 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0440 % Double Excitation Contribution : 4.9560 % ||T1||/||T2|| : 4.3792 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.970135 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | -0.048051 | | 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | 0.086194 | | 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | 0.051807 | | 2 1 2 1 | 2 1 1 2 | 18 9 | 162 | -0.060093 | | 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | 0.051807 | | 3 1 3 1 | 2 1 1 2 | 21 9 | 219 | -0.060093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.194981 Printed all double excitations greater than 0.044524 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1080 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= 0.763865 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5622399057 15.2993260918 2 0.7091110876 19.2958942529 3 0.7623453220 20.7444714564 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.487635275167179 @@ 1 2 -459.340764093231883 @@ 1 3 -459.287529858899916 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7287 % Double Excitation Contribution (+/-): 0.2299 % / 1.0414 % ||T1||/||T2|| : 8.8125 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.966260 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | 0.032480 | | 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | 0.025382 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.028301 | | 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | 0.025382 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.028301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.198725 Printed all double excitations greater than 0.022550 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1702 % Double Excitation Contribution (+/-): 0.1151 % / 0.7147 % ||T1||/||T2|| : 10.9318 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.926789 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | -0.021616 | | 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | 0.020199 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | -0.022603 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | -0.022603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9278 Printed all single excitations greater than 0.199168 Printed all double excitations greater than 0.018219 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5909 % Double Excitation Contribution (+/-): 0.1127 % / 0.2963 % ||T1||/||T2|| : 15.6028 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 2 | 11 | | 0.199725 | | 2 2 | 1 1 | 17 | | 0.669053 | | 3 3 | 1 1 | 20 | | 0.669053 | +-----------------------------------------------------------------------------+ | 1 2 2 1 | 4 1 1 1 | 10 1 | (-) 299 | 0.013380 | | 4 2 3 1 | 1 1 1 1 | 15 1 | (-) 359 | -0.013380 | | 4 3 2 1 | 1 1 1 1 | 7 1 | (-) 395 | -0.013380 | | 1 3 3 1 | 4 1 1 1 | 11 1 | (-) 429 | -0.013380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.199590 Printed all double excitations greater than 0.012792 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= 0.762345 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.562239 15.299307 2 0.709111 19.295901 3 0.762346 20.744491 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 -459.287529149601312 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7287 % Double Excitation Contribution (+/-): 0.2299 % / 1.0414 % ||T1||/||T2|| : 8.8125 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.966260 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | 0.032480 | | 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | 0.025382 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.028301 | | 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | 0.025382 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.028301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.198725 Printed all double excitations greater than 0.022550 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1702 % Double Excitation Contribution (+/-): 0.1151 % / 0.7147 % ||T1||/||T2|| : 10.9318 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.926790 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | -0.021617 | | 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | 0.020199 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | -0.022603 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | -0.022603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9278 Printed all single excitations greater than 0.199168 Printed all double excitations greater than 0.018219 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5909 % Double Excitation Contribution (+/-): 0.1127 % / 0.2963 % ||T1||/||T2|| : 15.6028 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 2 | 11 | | 0.199725 | | 2 2 | 1 1 | 17 | | 0.669053 | | 3 3 | 1 1 | 20 | | 0.669053 | +-----------------------------------------------------------------------------+ | 1 2 2 1 | 4 1 1 1 | 10 1 | (-) 299 | 0.013380 | | 4 2 3 1 | 1 1 1 1 | 15 1 | (-) 359 | -0.013380 | | 4 3 2 1 | 1 1 1 1 | 7 1 | (-) 395 | -0.013380 | | 1 3 3 1 | 4 1 1 1 | 11 1 | (-) 429 | -0.013380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.199590 Printed all double excitations greater than 0.012792 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= 0.709111 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.562261 15.299909 2 0.709140 19.296690 Converged root to diff. -0.000029 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.340734831714826 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7309 % Double Excitation Contribution (+/-): 0.2295 % / 1.0396 % ||T1||/||T2|| : 8.8203 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.966275 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | 0.032451 | | 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | 0.025349 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.028276 | | 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | 0.025349 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.028276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.198727 Printed all double excitations greater than 0.022531 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2967 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1711 % Double Excitation Contribution (+/-): 0.1150 % / 0.7139 % ||T1||/||T2|| : 10.9382 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.926797 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | -0.021605 | | 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | 0.020188 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | -0.022591 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | -0.022591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9278 Printed all single excitations greater than 0.199169 Printed all double excitations greater than 0.018209 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.562261 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.562326 15.301671 Converged root to diff. -0.000065 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.487549093365431 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3017 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7376 % Double Excitation Contribution (+/-): 0.2284 % / 1.0340 % ||T1||/||T2|| : 8.8439 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.966315 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | 0.032364 | | 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | 0.025248 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.028192 | | 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | 0.025248 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.028192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.198734 Printed all double excitations greater than 0.022471 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 465 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= 0.842776 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4064508179 11.0600893684 2 0.6125569854 16.6685234806 3 0.8413382617 22.8939786897 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.643424362952999 @@ 2 2 -459.437318195440184 @@ 2 3 -459.208536919152550 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0601 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7616 % Double Excitation Contribution : 3.2384 % ||T1||/||T2|| : 5.4662 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.978715 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | 0.051629 | | 2 1 1 1 | 1 6 2 2 | 4 14 | 199 | 0.036657 | | 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | 0.050849 | | 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | 0.044681 | | 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | 0.067713 | | 4 1 3 1 | 1 2 1 2 | 15 10 | 150 | -0.038084 | | 1 3 2 3 | 3 2 1 1 | 9 21 | 309 | -0.036657 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.196735 Printed all double excitations greater than 0.035991 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2501 % Double Excitation Contribution : 2.7499 % ||T1||/||T2|| : 5.9468 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.971142 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | 0.064890 | | 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.042935 | | 2 1 1 1 | 2 6 2 2 | 5 14 | 200 | 0.035557 | | 1 3 2 3 | 4 2 1 1 | 10 21 | 310 | -0.035557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.197231 Printed all double excitations greater than 0.033166 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8940 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6515 % Double Excitation Contribution : 4.3485 % ||T1||/||T2|| : 4.6900 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.968605 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.062856 | | 1 1 2 1 | 7 5 1 2 | 13 13 | 193 | 0.056112 | | 1 1 2 1 | 8 5 1 2 | 14 13 | 194 | 0.045039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.195603 Printed all double excitations greater than 0.041706 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= 0.841338 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.406451 11.060103 2 0.612558 16.668557 3 0.841339 22.893998 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.208536206313624 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0601 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7616 % Double Excitation Contribution : 3.2384 % ||T1||/||T2|| : 5.4662 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.978715 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | 0.051629 | | 2 1 1 1 | 1 6 2 2 | 4 14 | 199 | 0.036657 | | 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | 0.050849 | | 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | 0.044681 | | 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | 0.067713 | | 4 1 3 1 | 1 2 1 2 | 15 10 | 150 | -0.038084 | | 1 3 2 3 | 3 2 1 1 | 9 21 | 309 | -0.036657 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.196735 Printed all double excitations greater than 0.035991 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2501 % Double Excitation Contribution : 2.7499 % ||T1||/||T2|| : 5.9468 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.971142 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | 0.064890 | | 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.042935 | | 2 1 1 1 | 2 6 2 2 | 5 14 | 200 | 0.035557 | | 1 3 2 3 | 4 2 1 1 | 10 21 | 310 | -0.035557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.197231 Printed all double excitations greater than 0.033166 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8940 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6515 % Double Excitation Contribution : 4.3485 % ||T1||/||T2|| : 4.6900 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.968605 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.062856 | | 1 1 2 1 | 7 5 1 2 | 13 13 | 193 | 0.056112 | | 1 1 2 1 | 8 5 1 2 | 14 13 | 194 | 0.045039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.195603 Printed all double excitations greater than 0.041706 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= 0.612558 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.406573 11.063406 2 0.612755 16.673910 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= 0.612755 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.406573 11.063405 2 0.612755 16.673906 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 -459.437120398598836 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0634 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7858 % Double Excitation Contribution : 3.2142 % ||T1||/||T2|| : 5.4875 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.978844 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | 0.051318 | | 2 1 1 1 | 1 6 2 2 | 4 14 | 199 | 0.036600 | | 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | 0.050599 | | 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | 0.044472 | | 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | 0.067415 | | 4 1 3 1 | 1 2 1 2 | 15 10 | 150 | -0.037950 | | 1 3 2 3 | 3 2 1 1 | 9 21 | 309 | -0.036600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.196760 Printed all double excitations greater than 0.035856 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2614 % Double Excitation Contribution : 2.7386 % ||T1||/||T2|| : 5.9595 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.971197 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | 0.064713 | | 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.042851 | | 2 1 1 1 | 2 6 2 2 | 5 14 | 200 | 0.035522 | | 1 3 2 3 | 4 2 1 1 | 10 21 | 310 | -0.035522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.197242 Printed all double excitations greater than 0.033097 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.406573 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.406672 11.066116 Converged root to diff. -0.000100 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -459.643202889908650 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8045 % Double Excitation Contribution : 3.1955 % ||T1||/||T2|| : 5.5040 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.978942 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | 0.051082 | | 2 1 1 1 | 1 6 2 2 | 4 14 | 199 | 0.036554 | | 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | 0.050405 | | 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | 0.044312 | | 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | 0.067188 | | 4 1 3 1 | 1 2 1 2 | 15 10 | 150 | -0.037851 | | 1 3 2 3 | 3 2 1 1 | 9 21 | 309 | -0.036554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.196779 Printed all double excitations greater than 0.035752 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 915 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= 0.816097 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3907467071 10.6327587764 2 0.5640949548 15.3498045457 3 0.8149095003 22.1748155102 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.659128473728117 @@ 2 2 -459.485780226063071 @@ 2 3 -459.234965680510356 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0824 % Double Excitation Contribution (+/-): 0.1970 % / 0.7205 % ||T1||/||T2|| : 10.3914 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.981503 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 11 | (+) 152 | 0.020742 | | 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | -0.025819 | | 1 1 2 1 | 2 2 1 2 | 8 10 | (-) 143 | -0.022219 | | 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | -0.032475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.199080 Printed all double excitations greater than 0.019158 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4012 % Double Excitation Contribution (+/-): 0.0879 % / 0.5109 % ||T1||/||T2|| : 12.8841 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.972104 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | -0.017818 | | 2 1 1 1 | 2 6 2 2 | 5 14 | (-) 200 | 0.018501 | | 4 1 3 1 | 1 6 1 1 | 15 6 | (-) 90 | -0.016125 | | 1 3 2 3 | 4 2 1 1 | 10 21 | (-) 310 | -0.018501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.199400 Printed all double excitations greater than 0.015477 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.1748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9393 % Double Excitation Contribution (+/-): 0.1537 % / 0.9070 % ||T1||/||T2|| : 9.6579 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.972835 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.022150 | | 2 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.034092 | | 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | -0.022373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.198936 Printed all double excitations greater than 0.020598 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= 0.814910 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.390747 10.632754 2 0.564096 15.349822 3 0.814910 22.174817 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.234965609213816 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0824 % Double Excitation Contribution (+/-): 0.1970 % / 0.7205 % ||T1||/||T2|| : 10.3914 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.981503 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 11 | (+) 152 | 0.020742 | | 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | -0.025819 | | 1 1 2 1 | 2 2 1 2 | 8 10 | (-) 143 | -0.022219 | | 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | -0.032475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.199080 Printed all double excitations greater than 0.019158 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4012 % Double Excitation Contribution (+/-): 0.0879 % / 0.5109 % ||T1||/||T2|| : 12.8841 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.972104 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | -0.017818 | | 2 1 1 1 | 2 6 2 2 | 5 14 | (-) 200 | 0.018501 | | 4 1 3 1 | 1 6 1 1 | 15 6 | (-) 90 | -0.016125 | | 1 3 2 3 | 4 2 1 1 | 10 21 | (-) 310 | -0.018501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.199400 Printed all double excitations greater than 0.015477 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.1748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9393 % Double Excitation Contribution (+/-): 0.1537 % / 0.9070 % ||T1||/||T2|| : 9.6579 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.972835 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.022150 | | 2 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.034092 | | 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | -0.022373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.198936 Printed all double excitations greater than 0.020598 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= 0.564096 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.390865 10.635969 2 0.564282 15.354895 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= 0.564282 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.390865 10.635970 2 0.564282 15.354893 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 -459.485593242709285 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0898 % Double Excitation Contribution (+/-): 0.1954 % / 0.7148 % ||T1||/||T2|| : 10.4339 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.981553 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 11 | (+) 152 | 0.020587 | | 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | -0.025659 | | 1 1 2 1 | 2 2 1 2 | 8 10 | (-) 143 | -0.022105 | | 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | -0.032322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.199088 Printed all double excitations greater than 0.019081 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4039 % Double Excitation Contribution (+/-): 0.0874 % / 0.5086 % ||T1||/||T2|| : 12.9139 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.972117 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | -0.017781 | | 2 1 1 1 | 2 6 2 2 | 5 14 | (-) 200 | 0.018481 | | 4 1 3 1 | 1 6 1 1 | 15 6 | (-) 90 | -0.016104 | | 1 3 2 3 | 4 2 1 1 | 10 21 | (-) 310 | -0.018481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.199403 Printed all double excitations greater than 0.015441 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.390865 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.390940 10.638029 Converged root to diff. -0.000076 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -459.658934809726361 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0940 % Double Excitation Contribution (+/-): 0.1945 % / 0.7115 % ||T1||/||T2|| : 10.4585 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.981585 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 11 | (+) 152 | 0.020508 | | 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | -0.025573 | | 1 1 2 1 | 2 2 1 2 | 8 10 | (-) 143 | -0.022038 | | 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | -0.032237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.199092 Printed all double excitations greater than 0.019036 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 465 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= 0.842776 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4064508179 11.0600893684 2 0.6125569854 16.6685234806 3 0.8413382617 22.8939786897 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.643424362952999 @@ 3 2 -459.437318195440184 @@ 3 3 -459.208536919152550 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0601 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7616 % Double Excitation Contribution : 3.2384 % ||T1||/||T2|| : 5.4662 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.978715 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | 0.050849 | | 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.051629 | | 1 1 3 1 | 6 1 1 2 | 13 9 | 133 | -0.036657 | | 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | 0.044681 | | 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | 0.067713 | | 1 1 3 1 | 3 4 1 2 | 10 12 | 175 | -0.038084 | | 1 1 3 1 | 4 7 1 2 | 11 15 | 221 | -0.036657 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.196735 Printed all double excitations greater than 0.035991 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2501 % Double Excitation Contribution : 2.7499 % ||T1||/||T2|| : 5.9468 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.971142 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | 0.042935 | | 1 1 3 1 | 7 1 1 2 | 14 9 | 134 | -0.035557 | | 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | 0.064890 | | 1 1 3 1 | 5 7 1 2 | 12 15 | 222 | -0.035557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.197231 Printed all double excitations greater than 0.033166 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8940 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6515 % Double Excitation Contribution : 4.3485 % ||T1||/||T2|| : 4.6900 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.968605 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 6 1 2 | 13 14 | 208 | 0.062856 | | 1 1 3 1 | 1 7 1 2 | 8 15 | 218 | 0.056112 | | 1 1 3 1 | 2 7 1 2 | 9 15 | 219 | 0.045039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.195603 Printed all double excitations greater than 0.041706 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= 0.841338 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.406451 11.060103 2 0.612558 16.668557 3 0.841339 22.893998 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.208536206313624 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0601 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7616 % Double Excitation Contribution : 3.2384 % ||T1||/||T2|| : 5.4662 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.978715 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | 0.050849 | | 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.051629 | | 1 1 3 1 | 6 1 1 2 | 13 9 | 133 | -0.036657 | | 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | 0.044681 | | 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | 0.067713 | | 1 1 3 1 | 3 4 1 2 | 10 12 | 175 | -0.038084 | | 1 1 3 1 | 4 7 1 2 | 11 15 | 221 | -0.036657 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.196735 Printed all double excitations greater than 0.035991 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2501 % Double Excitation Contribution : 2.7499 % ||T1||/||T2|| : 5.9468 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.971142 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | 0.042935 | | 1 1 3 1 | 7 1 1 2 | 14 9 | 134 | -0.035557 | | 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | 0.064890 | | 1 1 3 1 | 5 7 1 2 | 12 15 | 222 | -0.035557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.197231 Printed all double excitations greater than 0.033166 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8940 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6515 % Double Excitation Contribution : 4.3485 % ||T1||/||T2|| : 4.6900 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.968605 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 6 1 2 | 13 14 | 208 | 0.062856 | | 1 1 3 1 | 1 7 1 2 | 8 15 | 218 | 0.056112 | | 1 1 3 1 | 2 7 1 2 | 9 15 | 219 | 0.045039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.195603 Printed all double excitations greater than 0.041706 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= 0.612558 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.406573 11.063406 2 0.612755 16.673910 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= 0.612755 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.406573 11.063405 2 0.612755 16.673906 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 -459.437120398598836 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0634 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7858 % Double Excitation Contribution : 3.2142 % ||T1||/||T2|| : 5.4875 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.978844 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | 0.050599 | | 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.051318 | | 1 1 3 1 | 6 1 1 2 | 13 9 | 133 | -0.036600 | | 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | 0.044472 | | 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | 0.067415 | | 1 1 3 1 | 3 4 1 2 | 10 12 | 175 | -0.037950 | | 1 1 3 1 | 4 7 1 2 | 11 15 | 221 | -0.036600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.196760 Printed all double excitations greater than 0.035856 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2614 % Double Excitation Contribution : 2.7386 % ||T1||/||T2|| : 5.9595 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.971197 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | 0.042851 | | 1 1 3 1 | 7 1 1 2 | 14 9 | 134 | -0.035522 | | 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | 0.064713 | | 1 1 3 1 | 5 7 1 2 | 12 15 | 222 | -0.035522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.197242 Printed all double excitations greater than 0.033097 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.406573 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.406672 11.066116 Converged root to diff. -0.000100 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -459.643202889908650 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8045 % Double Excitation Contribution : 3.1955 % ||T1||/||T2|| : 5.5040 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.978942 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | 0.050405 | | 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.051082 | | 1 1 3 1 | 6 1 1 2 | 13 9 | 133 | -0.036554 | | 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | 0.044312 | | 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | 0.067188 | | 1 1 3 1 | 3 4 1 2 | 10 12 | 175 | -0.037851 | | 1 1 3 1 | 4 7 1 2 | 11 15 | 221 | -0.036554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.196779 Printed all double excitations greater than 0.035752 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 915 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= 0.816097 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3907467071 10.6327587764 2 0.5640949548 15.3498045457 3 0.8149095003 22.1748155102 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.659128473728117 @@ 3 2 -459.485780226063071 @@ 3 3 -459.234965680510356 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0824 % Double Excitation Contribution (+/-): 0.1970 % / 0.7205 % ||T1||/||T2|| : 10.3914 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.981503 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | -0.025819 | | 1 1 3 1 | 8 3 1 2 | 15 11 | (-) 165 | -0.022219 | | 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | -0.032475 | | 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 412 | -0.020742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.199080 Printed all double excitations greater than 0.019158 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4012 % Double Excitation Contribution (+/-): 0.0879 % / 0.5109 % ||T1||/||T2|| : 12.8841 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.972104 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 14 | (-) 196 | -0.017818 | | 1 1 3 1 | 8 6 1 1 | 15 6 | (-) 90 | -0.016125 | | 1 1 3 1 | 7 1 1 2 | 14 9 | (-) 134 | -0.018501 | | 1 1 3 1 | 5 7 1 2 | 12 15 | (-) 222 | -0.018501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.199400 Printed all double excitations greater than 0.015477 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.1748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9393 % Double Excitation Contribution (+/-): 0.1537 % / 0.9070 % ||T1||/||T2|| : 9.6579 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.972835 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.022150 | | 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | -0.022373 | | 1 1 3 1 | 6 6 1 2 | 13 14 | (-) 208 | -0.034092 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.198936 Printed all double excitations greater than 0.020598 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= 0.814910 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.390747 10.632754 2 0.564096 15.349822 3 0.814910 22.174817 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.234965609213816 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0824 % Double Excitation Contribution (+/-): 0.1970 % / 0.7205 % ||T1||/||T2|| : 10.3914 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.981503 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | -0.025819 | | 1 1 3 1 | 8 3 1 2 | 15 11 | (-) 165 | -0.022219 | | 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | -0.032475 | | 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 412 | -0.020742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.199080 Printed all double excitations greater than 0.019158 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4012 % Double Excitation Contribution (+/-): 0.0879 % / 0.5109 % ||T1||/||T2|| : 12.8841 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.972104 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 14 | (-) 196 | -0.017818 | | 1 1 3 1 | 8 6 1 1 | 15 6 | (-) 90 | -0.016125 | | 1 1 3 1 | 7 1 1 2 | 14 9 | (-) 134 | -0.018501 | | 1 1 3 1 | 5 7 1 2 | 12 15 | (-) 222 | -0.018501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.199400 Printed all double excitations greater than 0.015477 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.1748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9393 % Double Excitation Contribution (+/-): 0.1537 % / 0.9070 % ||T1||/||T2|| : 9.6579 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.972835 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.022150 | | 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | -0.022373 | | 1 1 3 1 | 6 6 1 2 | 13 14 | (-) 208 | -0.034092 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.198936 Printed all double excitations greater than 0.020598 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= 0.564096 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.390865 10.635969 2 0.564282 15.354895 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= 0.564282 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.390865 10.635970 2 0.564282 15.354893 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 -459.485593242709285 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0898 % Double Excitation Contribution (+/-): 0.1954 % / 0.7148 % ||T1||/||T2|| : 10.4339 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.981553 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | -0.025659 | | 1 1 3 1 | 8 3 1 2 | 15 11 | (-) 165 | -0.022105 | | 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | -0.032322 | | 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 412 | -0.020587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.199088 Printed all double excitations greater than 0.019081 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4039 % Double Excitation Contribution (+/-): 0.0874 % / 0.5086 % ||T1||/||T2|| : 12.9139 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.972117 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 14 | (-) 196 | -0.017781 | | 1 1 3 1 | 8 6 1 1 | 15 6 | (-) 90 | -0.016104 | | 1 1 3 1 | 7 1 1 2 | 14 9 | (-) 134 | -0.018481 | | 1 1 3 1 | 5 7 1 2 | 12 15 | (-) 222 | -0.018481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.199403 Printed all double excitations greater than 0.015441 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.390865 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.390940 10.638029 Converged root to diff. -0.000076 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -459.658934809726361 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0940 % Double Excitation Contribution (+/-): 0.1945 % / 0.7115 % ||T1||/||T2|| : 10.4585 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.981585 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | -0.025573 | | 1 1 3 1 | 8 3 1 2 | 15 11 | (-) 165 | -0.022038 | | 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | -0.032237 | | 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 412 | -0.020508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.199092 Printed all double excitations greater than 0.019036 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 409 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= 0.922566 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8430469152 22.9404735154 2 0.8446658593 22.9845272277 3 0.9205423479 25.0492315091 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.206828265697993 @@ 4 2 -459.205209321510495 @@ 4 3 -459.129332832997534 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.9405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9935 % Double Excitation Contribution : 3.0065 % ||T1||/||T2|| : 5.6799 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.693239 | | 3 2 | 1 1 | 3 | | 0.693239 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 1 | 5 1 | 5 | -0.022882 | | 3 2 1 1 | 1 2 2 1 | 4 2 | 19 | 0.012680 | | 3 2 1 1 | 2 1 1 2 | 2 4 | 47 | -0.012680 | | 3 2 1 1 | 2 1 2 2 | 5 4 | 50 | -0.020101 | | 3 2 1 1 | 3 1 2 2 | 6 4 | 51 | -0.008415 | | 3 2 1 1 | 1 2 1 2 | 1 5 | 61 | 0.022882 | | 3 2 1 1 | 1 2 2 2 | 4 5 | 64 | 0.020101 | | 3 2 1 1 | 1 3 2 2 | 4 6 | 79 | 0.008415 | | 4 2 2 1 | 1 2 1 2 | 7 5 | 67 | 0.016324 | | 1 2 3 1 | 1 1 1 1 | 8 1 | 8 | 0.016480 | | 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | 0.032910 | | 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | -0.032910 | | 1 2 3 1 | 1 1 1 2 | 8 4 | 53 | 0.009556 | | 1 2 3 1 | 3 1 1 2 | 10 4 | 55 | 0.020199 | | 1 2 3 1 | 8 1 1 2 | 15 4 | 60 | -0.020199 | | 1 2 3 1 | 2 2 1 2 | 9 5 | 69 | 0.011483 | | 1 2 3 1 | 4 2 1 2 | 11 5 | 71 | 0.011938 | | 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | 0.032910 | | 3 1 1 2 | 1 1 2 1 | 4 7 | 94 | 0.020199 | | 3 1 1 2 | 2 2 2 1 | 5 8 | 110 | -0.016324 | | 3 1 1 2 | 1 3 1 1 | 1 9 | 121 | -0.016480 | | 3 1 1 2 | 1 3 2 1 | 4 9 | 124 | -0.009556 | | 3 1 1 2 | 2 4 2 1 | 5 10 | 140 | -0.011483 | | 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | 0.032910 | | 3 1 1 2 | 1 5 2 1 | 4 11 | 154 | 0.020199 | | 3 1 1 2 | 2 6 2 1 | 5 12 | 170 | -0.011938 | | 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | 0.033196 | | 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.018745 | | 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | 0.033196 | | 1 1 3 2 | 1 1 1 1 | 8 7 | 98 | 0.017612 | | 1 1 3 2 | 2 1 1 1 | 9 7 | 99 | 0.011336 | | 1 1 3 2 | 4 1 1 1 | 11 7 | 101 | 0.027116 | | 1 1 3 2 | 5 1 1 1 | 12 7 | 102 | -0.007355 | | 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | 0.018745 | | 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | 0.033196 | | 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | -0.033196 | | 1 1 3 2 | 3 3 1 1 | 10 9 | 130 | 0.017612 | | 1 1 3 2 | 4 3 1 1 | 11 9 | 131 | -0.008768 | | 1 1 3 2 | 8 3 1 1 | 15 9 | 135 | -0.017612 | | 1 1 3 2 | 3 4 1 1 | 10 10 | 145 | 0.011336 | | 1 1 3 2 | 8 4 1 1 | 15 10 | 150 | -0.011336 | | 1 1 3 2 | 1 5 1 1 | 8 11 | 158 | 0.017612 | | 1 1 3 2 | 2 5 1 1 | 9 11 | 159 | 0.011336 | | 1 1 3 2 | 4 5 1 1 | 11 11 | 161 | 0.027116 | | 1 1 3 2 | 5 5 1 1 | 12 11 | 162 | -0.007355 | | 1 1 3 2 | 1 6 1 1 | 8 12 | 173 | 0.008768 | | 1 1 3 2 | 3 6 1 1 | 10 12 | 175 | 0.027116 | | 1 1 3 2 | 8 6 1 1 | 15 12 | 180 | -0.027116 | | 1 1 3 2 | 3 7 1 1 | 10 13 | 190 | -0.007355 | | 1 1 3 2 | 8 7 1 1 | 15 13 | 195 | 0.007355 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 242 | 0.024056 | | 4 1 1 1 | 1 6 2 1 | 2 6 | 267 | -0.018102 | | 4 1 1 1 | 1 6 1 2 | 1 14 | 330 | -0.007167 | | 4 1 1 1 | 1 7 2 2 | 2 15 | 339 | 0.024056 | | 4 1 1 1 | 1 8 1 2 | 1 16 | 346 | -0.013453 | | 4 1 1 1 | 1 8 2 2 | 2 16 | 347 | 0.018102 | | 3 1 2 1 | 2 3 1 1 | 4 3 | 245 | -0.024056 | | 3 1 2 1 | 3 8 1 1 | 5 8 | 286 | 0.022273 | | 3 1 2 1 | 2 1 1 2 | 4 9 | 293 | 0.007235 | | 3 1 2 1 | 1 2 1 2 | 3 10 | 300 | 0.007238 | | 3 1 2 1 | 2 2 1 2 | 4 10 | 301 | -0.007343 | | 3 1 2 1 | 3 2 1 2 | 5 10 | 302 | 0.007400 | | 3 1 2 1 | 2 3 1 2 | 4 11 | 309 | -0.015176 | | 2 1 3 1 | 2 5 1 1 | 7 5 | 264 | 0.018102 | | 2 1 3 1 | 3 6 1 1 | 8 6 | 273 | 0.024056 | | 2 1 3 1 | 1 7 1 1 | 6 7 | 279 | 0.007750 | | 2 1 3 1 | 2 7 1 1 | 7 7 | 280 | 0.013453 | | 2 1 3 1 | 3 7 1 1 | 8 7 | 281 | 0.018102 | | 2 1 3 1 | 1 8 1 1 | 6 8 | 287 | -0.010988 | | 2 1 3 1 | 3 8 1 1 | 8 8 | 289 | 0.022273 | | 2 1 3 1 | 2 3 1 2 | 7 11 | 312 | -0.015176 | | 2 1 3 1 | 3 7 1 2 | 8 15 | 345 | -0.007750 | | 2 1 3 1 | 2 8 1 2 | 7 16 | 352 | -0.022273 | | 4 2 1 2 | 1 1 2 1 | 2 17 | 355 | -0.022273 | | 3 2 2 2 | 1 1 1 1 | 3 17 | 356 | 0.010988 | | 3 2 2 2 | 3 2 1 1 | 5 18 | 366 | -0.007238 | | 2 2 3 2 | 1 1 1 1 | 6 17 | 359 | -0.007235 | | 2 2 3 2 | 1 2 1 1 | 6 18 | 367 | 0.007343 | | 2 2 3 2 | 2 2 1 1 | 7 18 | 368 | -0.007400 | | 2 2 3 2 | 1 3 1 1 | 6 19 | 375 | 0.015176 | | 4 3 1 3 | 1 1 1 1 | 1 20 | 378 | 0.015176 | | 2 3 3 3 | 1 3 1 1 | 6 22 | 399 | 0.007167 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.196971 Printed all double excitations greater than 0.006936 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6987 % Double Excitation Contribution : 3.3013 % ||T1||/||T2|| : 5.4121 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.693700 | | 3 2 | 1 1 | 3 | | 0.693700 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.051713 | | 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.051713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.196671 Printed all double excitations greater than 0.036339 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.0492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3743 % Double Excitation Contribution : 2.6257 % ||T1||/||T2|| : 6.0897 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 7 | | 0.694823 | | 3 2 | 2 1 | 4 | | -0.694823 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 2 1 1 | 10 2 | 25 | -0.035211 | | 1 2 3 1 | 8 2 1 1 | 15 2 | 30 | 0.035211 | | 3 1 1 2 | 2 1 1 1 | 2 7 | 92 | -0.035211 | | 3 1 1 2 | 2 5 1 1 | 2 11 | 152 | -0.035211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.197357 Printed all double excitations greater than 0.032408 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= 0.920542 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.843048 22.940514 2 0.844668 22.984578 3 0.920544 25.049276 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.129331189780828 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.9405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9935 % Double Excitation Contribution : 3.0065 % ||T1||/||T2|| : 5.6799 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.693239 | | 3 2 | 1 1 | 3 | | 0.693239 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 1 | 5 1 | 5 | -0.022882 | | 3 2 1 1 | 1 2 2 1 | 4 2 | 19 | 0.012680 | | 3 2 1 1 | 2 1 1 2 | 2 4 | 47 | -0.012680 | | 3 2 1 1 | 2 1 2 2 | 5 4 | 50 | -0.020101 | | 3 2 1 1 | 3 1 2 2 | 6 4 | 51 | -0.008415 | | 3 2 1 1 | 1 2 1 2 | 1 5 | 61 | 0.022882 | | 3 2 1 1 | 1 2 2 2 | 4 5 | 64 | 0.020101 | | 3 2 1 1 | 1 3 2 2 | 4 6 | 79 | 0.008415 | | 4 2 2 1 | 1 2 1 2 | 7 5 | 67 | 0.016324 | | 1 2 3 1 | 1 1 1 1 | 8 1 | 8 | 0.016480 | | 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | 0.032910 | | 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | -0.032910 | | 1 2 3 1 | 1 1 1 2 | 8 4 | 53 | 0.009556 | | 1 2 3 1 | 3 1 1 2 | 10 4 | 55 | 0.020199 | | 1 2 3 1 | 8 1 1 2 | 15 4 | 60 | -0.020199 | | 1 2 3 1 | 2 2 1 2 | 9 5 | 69 | 0.011483 | | 1 2 3 1 | 4 2 1 2 | 11 5 | 71 | 0.011938 | | 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | 0.032910 | | 3 1 1 2 | 1 1 2 1 | 4 7 | 94 | 0.020199 | | 3 1 1 2 | 2 2 2 1 | 5 8 | 110 | -0.016324 | | 3 1 1 2 | 1 3 1 1 | 1 9 | 121 | -0.016480 | | 3 1 1 2 | 1 3 2 1 | 4 9 | 124 | -0.009556 | | 3 1 1 2 | 2 4 2 1 | 5 10 | 140 | -0.011483 | | 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | 0.032910 | | 3 1 1 2 | 1 5 2 1 | 4 11 | 154 | 0.020199 | | 3 1 1 2 | 2 6 2 1 | 5 12 | 170 | -0.011938 | | 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | 0.033196 | | 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.018745 | | 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | 0.033196 | | 1 1 3 2 | 1 1 1 1 | 8 7 | 98 | 0.017612 | | 1 1 3 2 | 2 1 1 1 | 9 7 | 99 | 0.011337 | | 1 1 3 2 | 4 1 1 1 | 11 7 | 101 | 0.027116 | | 1 1 3 2 | 5 1 1 1 | 12 7 | 102 | -0.007355 | | 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | 0.018745 | | 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | 0.033196 | | 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | -0.033196 | | 1 1 3 2 | 3 3 1 1 | 10 9 | 130 | 0.017612 | | 1 1 3 2 | 4 3 1 1 | 11 9 | 131 | -0.008768 | | 1 1 3 2 | 8 3 1 1 | 15 9 | 135 | -0.017612 | | 1 1 3 2 | 3 4 1 1 | 10 10 | 145 | 0.011337 | | 1 1 3 2 | 8 4 1 1 | 15 10 | 150 | -0.011337 | | 1 1 3 2 | 1 5 1 1 | 8 11 | 158 | 0.017612 | | 1 1 3 2 | 2 5 1 1 | 9 11 | 159 | 0.011337 | | 1 1 3 2 | 4 5 1 1 | 11 11 | 161 | 0.027116 | | 1 1 3 2 | 5 5 1 1 | 12 11 | 162 | -0.007355 | | 1 1 3 2 | 1 6 1 1 | 8 12 | 173 | 0.008768 | | 1 1 3 2 | 3 6 1 1 | 10 12 | 175 | 0.027116 | | 1 1 3 2 | 8 6 1 1 | 15 12 | 180 | -0.027116 | | 1 1 3 2 | 3 7 1 1 | 10 13 | 190 | -0.007355 | | 1 1 3 2 | 8 7 1 1 | 15 13 | 195 | 0.007355 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 242 | 0.024056 | | 4 1 1 1 | 1 6 2 1 | 2 6 | 267 | -0.018102 | | 4 1 1 1 | 1 6 1 2 | 1 14 | 330 | -0.007167 | | 4 1 1 1 | 1 7 2 2 | 2 15 | 339 | 0.024056 | | 4 1 1 1 | 1 8 1 2 | 1 16 | 346 | -0.013453 | | 4 1 1 1 | 1 8 2 2 | 2 16 | 347 | 0.018102 | | 3 1 2 1 | 2 3 1 1 | 4 3 | 245 | -0.024056 | | 3 1 2 1 | 3 8 1 1 | 5 8 | 286 | 0.022273 | | 3 1 2 1 | 2 1 1 2 | 4 9 | 293 | 0.007235 | | 3 1 2 1 | 1 2 1 2 | 3 10 | 300 | 0.007238 | | 3 1 2 1 | 2 2 1 2 | 4 10 | 301 | -0.007343 | | 3 1 2 1 | 3 2 1 2 | 5 10 | 302 | 0.007400 | | 3 1 2 1 | 2 3 1 2 | 4 11 | 309 | -0.015176 | | 2 1 3 1 | 2 5 1 1 | 7 5 | 264 | 0.018102 | | 2 1 3 1 | 3 6 1 1 | 8 6 | 273 | 0.024056 | | 2 1 3 1 | 1 7 1 1 | 6 7 | 279 | 0.007750 | | 2 1 3 1 | 2 7 1 1 | 7 7 | 280 | 0.013453 | | 2 1 3 1 | 3 7 1 1 | 8 7 | 281 | 0.018102 | | 2 1 3 1 | 1 8 1 1 | 6 8 | 287 | -0.010988 | | 2 1 3 1 | 3 8 1 1 | 8 8 | 289 | 0.022273 | | 2 1 3 1 | 2 3 1 2 | 7 11 | 312 | -0.015176 | | 2 1 3 1 | 3 7 1 2 | 8 15 | 345 | -0.007750 | | 2 1 3 1 | 2 8 1 2 | 7 16 | 352 | -0.022273 | | 4 2 1 2 | 1 1 2 1 | 2 17 | 355 | -0.022273 | | 3 2 2 2 | 1 1 1 1 | 3 17 | 356 | 0.010988 | | 3 2 2 2 | 3 2 1 1 | 5 18 | 366 | -0.007238 | | 2 2 3 2 | 1 1 1 1 | 6 17 | 359 | -0.007235 | | 2 2 3 2 | 1 2 1 1 | 6 18 | 367 | 0.007343 | | 2 2 3 2 | 2 2 1 1 | 7 18 | 368 | -0.007400 | | 2 2 3 2 | 1 3 1 1 | 6 19 | 375 | 0.015176 | | 4 3 1 3 | 1 1 1 1 | 1 20 | 378 | 0.015176 | | 2 3 3 3 | 1 3 1 1 | 6 22 | 399 | 0.007167 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.196971 Printed all double excitations greater than 0.006936 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6987 % Double Excitation Contribution : 3.3013 % ||T1||/||T2|| : 5.4121 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.693700 | | 3 2 | 1 1 | 3 | | 0.693700 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.051713 | | 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.051713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.196671 Printed all double excitations greater than 0.036339 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.0493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3743 % Double Excitation Contribution : 2.6257 % ||T1||/||T2|| : 6.0897 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 7 | | 0.694823 | | 3 2 | 2 1 | 4 | | -0.694823 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 2 1 1 | 10 2 | 25 | -0.035211 | | 1 2 3 1 | 8 2 1 1 | 15 2 | 30 | 0.035211 | | 3 1 1 2 | 2 1 1 1 | 2 7 | 92 | -0.035211 | | 3 1 1 2 | 2 5 1 1 | 2 11 | 152 | -0.035211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.197357 Printed all double excitations greater than 0.032408 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= 0.844668 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.843107 22.942108 2 0.844739 22.986528 Converged root to diff. -0.000072 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.205135776488078 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.9421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9977 % Double Excitation Contribution : 3.0023 % ||T1||/||T2|| : 5.6840 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.693255 | | 3 2 | 1 1 | 3 | | 0.693255 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 1 | 5 1 | 5 | -0.022870 | | 3 2 1 1 | 1 2 2 1 | 4 2 | 19 | 0.012662 | | 3 2 1 1 | 2 1 1 2 | 2 4 | 47 | -0.012662 | | 3 2 1 1 | 2 1 2 2 | 5 4 | 50 | -0.020091 | | 3 2 1 1 | 3 1 2 2 | 6 4 | 51 | -0.008412 | | 3 2 1 1 | 1 2 1 2 | 1 5 | 61 | 0.022870 | | 3 2 1 1 | 1 2 2 2 | 4 5 | 64 | 0.020091 | | 3 2 1 1 | 1 3 2 2 | 4 6 | 79 | 0.008412 | | 4 2 2 1 | 1 2 1 2 | 7 5 | 67 | 0.016319 | | 1 2 3 1 | 1 1 1 1 | 8 1 | 8 | 0.016468 | | 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | 0.032894 | | 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | -0.032894 | | 1 2 3 1 | 1 1 1 2 | 8 4 | 53 | 0.009547 | | 1 2 3 1 | 3 1 1 2 | 10 4 | 55 | 0.020188 | | 1 2 3 1 | 8 1 1 2 | 15 4 | 60 | -0.020188 | | 1 2 3 1 | 2 2 1 2 | 9 5 | 69 | 0.011473 | | 1 2 3 1 | 4 2 1 2 | 11 5 | 71 | 0.011932 | | 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | 0.032894 | | 3 1 1 2 | 1 1 2 1 | 4 7 | 94 | 0.020188 | | 3 1 1 2 | 2 2 2 1 | 5 8 | 110 | -0.016319 | | 3 1 1 2 | 1 3 1 1 | 1 9 | 121 | -0.016468 | | 3 1 1 2 | 1 3 2 1 | 4 9 | 124 | -0.009547 | | 3 1 1 2 | 2 4 2 1 | 5 10 | 140 | -0.011473 | | 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | 0.032894 | | 3 1 1 2 | 1 5 2 1 | 4 11 | 154 | 0.020188 | | 3 1 1 2 | 2 6 2 1 | 5 12 | 170 | -0.011932 | | 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | 0.033167 | | 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.018683 | | 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | 0.033167 | | 1 1 3 2 | 1 1 1 1 | 8 7 | 98 | 0.017595 | | 1 1 3 2 | 2 1 1 1 | 9 7 | 99 | 0.011335 | | 1 1 3 2 | 4 1 1 1 | 11 7 | 101 | 0.027107 | | 1 1 3 2 | 5 1 1 1 | 12 7 | 102 | -0.007357 | | 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | 0.018683 | | 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | 0.033167 | | 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | -0.033167 | | 1 1 3 2 | 3 3 1 1 | 10 9 | 130 | 0.017595 | | 1 1 3 2 | 4 3 1 1 | 11 9 | 131 | -0.008761 | | 1 1 3 2 | 8 3 1 1 | 15 9 | 135 | -0.017595 | | 1 1 3 2 | 3 4 1 1 | 10 10 | 145 | 0.011335 | | 1 1 3 2 | 8 4 1 1 | 15 10 | 150 | -0.011335 | | 1 1 3 2 | 1 5 1 1 | 8 11 | 158 | 0.017595 | | 1 1 3 2 | 2 5 1 1 | 9 11 | 159 | 0.011335 | | 1 1 3 2 | 4 5 1 1 | 11 11 | 161 | 0.027107 | | 1 1 3 2 | 5 5 1 1 | 12 11 | 162 | -0.007357 | | 1 1 3 2 | 1 6 1 1 | 8 12 | 173 | 0.008761 | | 1 1 3 2 | 3 6 1 1 | 10 12 | 175 | 0.027107 | | 1 1 3 2 | 8 6 1 1 | 15 12 | 180 | -0.027107 | | 1 1 3 2 | 3 7 1 1 | 10 13 | 190 | -0.007357 | | 1 1 3 2 | 8 7 1 1 | 15 13 | 195 | 0.007357 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 242 | 0.024037 | | 4 1 1 1 | 1 6 2 1 | 2 6 | 267 | -0.018091 | | 4 1 1 1 | 1 6 1 2 | 1 14 | 330 | -0.007163 | | 4 1 1 1 | 1 7 2 2 | 2 15 | 339 | 0.024037 | | 4 1 1 1 | 1 8 1 2 | 1 16 | 346 | -0.013442 | | 4 1 1 1 | 1 8 2 2 | 2 16 | 347 | 0.018091 | | 3 1 2 1 | 2 3 1 1 | 4 3 | 245 | -0.024037 | | 3 1 2 1 | 3 8 1 1 | 5 8 | 286 | 0.022261 | | 3 1 2 1 | 2 1 1 2 | 4 9 | 293 | 0.007227 | | 3 1 2 1 | 1 2 1 2 | 3 10 | 300 | 0.007223 | | 3 1 2 1 | 2 2 1 2 | 4 10 | 301 | -0.007338 | | 3 1 2 1 | 3 2 1 2 | 5 10 | 302 | 0.007397 | | 3 1 2 1 | 2 3 1 2 | 4 11 | 309 | -0.015165 | | 2 1 3 1 | 2 5 1 1 | 7 5 | 264 | 0.018091 | | 2 1 3 1 | 3 6 1 1 | 8 6 | 273 | 0.024037 | | 2 1 3 1 | 1 7 1 1 | 6 7 | 279 | 0.007740 | | 2 1 3 1 | 2 7 1 1 | 7 7 | 280 | 0.013442 | | 2 1 3 1 | 3 7 1 1 | 8 7 | 281 | 0.018091 | | 2 1 3 1 | 1 8 1 1 | 6 8 | 287 | -0.010980 | | 2 1 3 1 | 3 8 1 1 | 8 8 | 289 | 0.022261 | | 2 1 3 1 | 2 3 1 2 | 7 11 | 312 | -0.015165 | | 2 1 3 1 | 3 7 1 2 | 8 15 | 345 | -0.007740 | | 2 1 3 1 | 2 8 1 2 | 7 16 | 352 | -0.022261 | | 4 2 1 2 | 1 1 2 1 | 2 17 | 355 | -0.022261 | | 3 2 2 2 | 1 1 1 1 | 3 17 | 356 | 0.010980 | | 3 2 2 2 | 3 2 1 1 | 5 18 | 366 | -0.007223 | | 2 2 3 2 | 1 1 1 1 | 6 17 | 359 | -0.007227 | | 2 2 3 2 | 1 2 1 1 | 6 18 | 367 | 0.007338 | | 2 2 3 2 | 2 2 1 1 | 7 18 | 368 | -0.007397 | | 2 2 3 2 | 1 3 1 1 | 6 19 | 375 | 0.015165 | | 4 3 1 3 | 1 1 1 1 | 1 20 | 378 | 0.015165 | | 2 3 3 3 | 1 3 1 1 | 6 22 | 399 | 0.007163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.196975 Printed all double excitations greater than 0.006931 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7145 % Double Excitation Contribution : 3.2855 % ||T1||/||T2|| : 5.4256 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.693751 | | 3 2 | 1 1 | 3 | | 0.693751 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.051189 | | 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.051189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.196687 Printed all double excitations greater than 0.036252 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.843107 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.843108 22.942138 Converged root to diff. -0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.206767098028934 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.9421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9977 % Double Excitation Contribution : 3.0023 % ||T1||/||T2|| : 5.6840 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.693255 | | 3 2 | 1 1 | 3 | | 0.693255 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 1 | 5 1 | 5 | -0.022870 | | 3 2 1 1 | 1 2 2 1 | 4 2 | 19 | 0.012662 | | 3 2 1 1 | 2 1 1 2 | 2 4 | 47 | -0.012662 | | 3 2 1 1 | 2 1 2 2 | 5 4 | 50 | -0.020091 | | 3 2 1 1 | 3 1 2 2 | 6 4 | 51 | -0.008412 | | 3 2 1 1 | 1 2 1 2 | 1 5 | 61 | 0.022870 | | 3 2 1 1 | 1 2 2 2 | 4 5 | 64 | 0.020091 | | 3 2 1 1 | 1 3 2 2 | 4 6 | 79 | 0.008412 | | 4 2 2 1 | 1 2 1 2 | 7 5 | 67 | 0.016319 | | 1 2 3 1 | 1 1 1 1 | 8 1 | 8 | 0.016468 | | 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | 0.032894 | | 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | -0.032894 | | 1 2 3 1 | 1 1 1 2 | 8 4 | 53 | 0.009547 | | 1 2 3 1 | 3 1 1 2 | 10 4 | 55 | 0.020188 | | 1 2 3 1 | 8 1 1 2 | 15 4 | 60 | -0.020188 | | 1 2 3 1 | 2 2 1 2 | 9 5 | 69 | 0.011473 | | 1 2 3 1 | 4 2 1 2 | 11 5 | 71 | 0.011932 | | 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | 0.032894 | | 3 1 1 2 | 1 1 2 1 | 4 7 | 94 | 0.020188 | | 3 1 1 2 | 2 2 2 1 | 5 8 | 110 | -0.016319 | | 3 1 1 2 | 1 3 1 1 | 1 9 | 121 | -0.016468 | | 3 1 1 2 | 1 3 2 1 | 4 9 | 124 | -0.009547 | | 3 1 1 2 | 2 4 2 1 | 5 10 | 140 | -0.011473 | | 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | 0.032894 | | 3 1 1 2 | 1 5 2 1 | 4 11 | 154 | 0.020188 | | 3 1 1 2 | 2 6 2 1 | 5 12 | 170 | -0.011932 | | 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | 0.033167 | | 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.018683 | | 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | 0.033167 | | 1 1 3 2 | 1 1 1 1 | 8 7 | 98 | 0.017595 | | 1 1 3 2 | 2 1 1 1 | 9 7 | 99 | 0.011335 | | 1 1 3 2 | 4 1 1 1 | 11 7 | 101 | 0.027107 | | 1 1 3 2 | 5 1 1 1 | 12 7 | 102 | -0.007357 | | 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | 0.018683 | | 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | 0.033167 | | 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | -0.033167 | | 1 1 3 2 | 3 3 1 1 | 10 9 | 130 | 0.017595 | | 1 1 3 2 | 4 3 1 1 | 11 9 | 131 | -0.008761 | | 1 1 3 2 | 8 3 1 1 | 15 9 | 135 | -0.017595 | | 1 1 3 2 | 3 4 1 1 | 10 10 | 145 | 0.011335 | | 1 1 3 2 | 8 4 1 1 | 15 10 | 150 | -0.011335 | | 1 1 3 2 | 1 5 1 1 | 8 11 | 158 | 0.017595 | | 1 1 3 2 | 2 5 1 1 | 9 11 | 159 | 0.011335 | | 1 1 3 2 | 4 5 1 1 | 11 11 | 161 | 0.027107 | | 1 1 3 2 | 5 5 1 1 | 12 11 | 162 | -0.007357 | | 1 1 3 2 | 1 6 1 1 | 8 12 | 173 | 0.008761 | | 1 1 3 2 | 3 6 1 1 | 10 12 | 175 | 0.027107 | | 1 1 3 2 | 8 6 1 1 | 15 12 | 180 | -0.027107 | | 1 1 3 2 | 3 7 1 1 | 10 13 | 190 | -0.007357 | | 1 1 3 2 | 8 7 1 1 | 15 13 | 195 | 0.007357 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 242 | 0.024037 | | 4 1 1 1 | 1 6 2 1 | 2 6 | 267 | -0.018091 | | 4 1 1 1 | 1 6 1 2 | 1 14 | 330 | -0.007163 | | 4 1 1 1 | 1 7 2 2 | 2 15 | 339 | 0.024037 | | 4 1 1 1 | 1 8 1 2 | 1 16 | 346 | -0.013442 | | 4 1 1 1 | 1 8 2 2 | 2 16 | 347 | 0.018091 | | 3 1 2 1 | 2 3 1 1 | 4 3 | 245 | -0.024037 | | 3 1 2 1 | 3 8 1 1 | 5 8 | 286 | 0.022261 | | 3 1 2 1 | 2 1 1 2 | 4 9 | 293 | 0.007227 | | 3 1 2 1 | 1 2 1 2 | 3 10 | 300 | 0.007223 | | 3 1 2 1 | 2 2 1 2 | 4 10 | 301 | -0.007338 | | 3 1 2 1 | 3 2 1 2 | 5 10 | 302 | 0.007397 | | 3 1 2 1 | 2 3 1 2 | 4 11 | 309 | -0.015165 | | 2 1 3 1 | 2 5 1 1 | 7 5 | 264 | 0.018091 | | 2 1 3 1 | 3 6 1 1 | 8 6 | 273 | 0.024037 | | 2 1 3 1 | 1 7 1 1 | 6 7 | 279 | 0.007740 | | 2 1 3 1 | 2 7 1 1 | 7 7 | 280 | 0.013442 | | 2 1 3 1 | 3 7 1 1 | 8 7 | 281 | 0.018091 | | 2 1 3 1 | 1 8 1 1 | 6 8 | 287 | -0.010980 | | 2 1 3 1 | 3 8 1 1 | 8 8 | 289 | 0.022261 | | 2 1 3 1 | 2 3 1 2 | 7 11 | 312 | -0.015165 | | 2 1 3 1 | 3 7 1 2 | 8 15 | 345 | -0.007740 | | 2 1 3 1 | 2 8 1 2 | 7 16 | 352 | -0.022261 | | 4 2 1 2 | 1 1 2 1 | 2 17 | 355 | -0.022261 | | 3 2 2 2 | 1 1 1 1 | 3 17 | 356 | 0.010980 | | 3 2 2 2 | 3 2 1 1 | 5 18 | 366 | -0.007223 | | 2 2 3 2 | 1 1 1 1 | 6 17 | 359 | -0.007227 | | 2 2 3 2 | 1 2 1 1 | 6 18 | 367 | 0.007338 | | 2 2 3 2 | 2 2 1 1 | 7 18 | 368 | -0.007397 | | 2 2 3 2 | 1 3 1 1 | 6 19 | 375 | 0.015165 | | 4 3 1 3 | 1 1 1 1 | 1 20 | 378 | 0.015165 | | 2 3 3 3 | 1 3 1 1 | 6 22 | 399 | 0.007163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.196975 Printed all double excitations greater than 0.006931 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 810 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= 0.883968 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8082728087 21.9942219445 2 0.8443356090 22.9755406586 3 0.8821127355 24.0035085625 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.241602372136299 @@ 4 2 -459.205539571855468 @@ 4 3 -459.167762445345204 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.9942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3226 % Double Excitation Contribution (+/-): 0.0992 % / 0.5782 % ||T1||/||T2|| : 12.1086 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.700763 | | 3 2 | 1 1 | 3 | | 0.700763 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | 0.017323 | | 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | 0.017323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.199321 Printed all double excitations greater than 0.016461 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9335 % Double Excitation Contribution (+/-): 0.1577 % / 0.9088 % ||T1||/||T2|| : 9.6313 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.700747 | | 3 2 | 1 1 | 3 | | -0.700747 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | 0.023518 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | 0.031800 | | 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.031800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.198931 Printed all double excitations greater than 0.020655 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.0035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4630 % Double Excitation Contribution (+/-): 0.0709 % / 0.4660 % ||T1||/||T2|| : 13.6100 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 7 | | 0.698286 | | 3 2 | 2 1 | 4 | | 0.698286 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | 0.018178 | | 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | -0.018178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.199462 Printed all double excitations greater than 0.014656 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= 0.882113 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.808274 21.994251 2 0.844336 22.975565 3 0.882114 24.003541 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.167761268886750 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.9943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3226 % Double Excitation Contribution (+/-): 0.0992 % / 0.5782 % ||T1||/||T2|| : 12.1086 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.700763 | | 3 2 | 1 1 | 3 | | 0.700763 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | 0.017323 | | 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | 0.017323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.199321 Printed all double excitations greater than 0.016461 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9335 % Double Excitation Contribution (+/-): 0.1577 % / 0.9088 % ||T1||/||T2|| : 9.6313 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.700747 | | 3 2 | 1 1 | 3 | | -0.700747 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | 0.023518 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | 0.031800 | | 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.031800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.198931 Printed all double excitations greater than 0.020655 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.0035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4630 % Double Excitation Contribution (+/-): 0.0709 % / 0.4660 % ||T1||/||T2|| : 13.6100 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 7 | | 0.698286 | | 3 2 | 2 1 | 4 | | 0.698286 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | 0.018178 | | 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | -0.018178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.199462 Printed all double excitations greater than 0.014656 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= 0.844336 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.808295 21.994834 2 0.844354 22.976046 Converged root to diff. -0.000018 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.205520985687883 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.9948 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3226 % Double Excitation Contribution (+/-): 0.0992 % / 0.5782 % ||T1||/||T2|| : 12.1086 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.700763 | | 3 2 | 1 1 | 3 | | 0.700763 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | 0.017323 | | 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | 0.017323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.199321 Printed all double excitations greater than 0.016461 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9335 % Double Excitation Contribution (+/-): 0.1577 % / 0.9088 % ||T1||/||T2|| : 9.6313 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.700747 | | 3 2 | 1 1 | 3 | | -0.700747 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | 0.023518 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | 0.031800 | | 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.031800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.198931 Printed all double excitations greater than 0.020655 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.808295 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.808315 21.995379 Converged root to diff. -0.000020 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.241559842356708 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.9954 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3226 % Double Excitation Contribution (+/-): 0.0992 % / 0.5782 % ||T1||/||T2|| : 12.1086 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.700763 | | 3 2 | 1 1 | 3 | | 0.700763 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | 0.017323 | | 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | 0.017323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.199321 Printed all double excitations greater than 0.016461 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -459.8884817734 Total MP2 energy: -460.0326122826 Total CC2 energy: -460.0329134064 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5974179 | 16.25657 | 131118.062 | 97.22 | | ^1A1 | 2 | 0.8155799 | 22.19306 | 178999.095 | 97.90 | | ^1A1 | 3 | 0.8522165 | 23.18999 | 187039.905 | 98.74 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5697470 | 15.50361 | 125045.017 | 99.23 | | ^3A1 | 2 | 0.7156670 | 19.47429 | 157070.746 | 99.55 | | ^3A1 | 3 | 0.7654872 | 20.82997 | 168005.022 | 99.76 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4107307 | 11.17655 | 90144.963 | 97.93 | | ^1B1 | 2 | 0.6185521 | 16.83166 | 135756.503 | 98.46 | | ^1B1 | 3 | 0.8522828 | 23.19179 | 187054.445 | 97.96 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3942758 | 10.72879 | 86533.535 | 99.36 | | ^3B1 | 2 | 0.5681798 | 15.46096 | 124701.054 | 99.63 | | ^3B1 | 3 | 0.8236506 | 22.41267 | 180770.406 | 99.48 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4107307 | 11.17655 | 90144.963 | 97.93 | | ^1B2 | 2 | 0.6185521 | 16.83166 | 135756.503 | 98.46 | | ^1B2 | 3 | 0.8522828 | 23.19179 | 187054.445 | 97.96 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3942758 | 10.72879 | 86533.535 | 99.36 | | ^3B2 | 2 | 0.5681798 | 15.46096 | 124701.054 | 99.63 | | ^3B2 | 3 | 0.8236506 | 22.41267 | 180770.406 | 99.48 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8515273 | 23.17124 | 186888.648 | 98.59 | | ^1A2 | 2 | 0.8522169 | 23.19000 | 187039.986 | 98.59 | | ^1A2 | 3 | 0.9280212 | 25.25274 | 203677.102 | 98.67 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8142274 | 22.15625 | 178702.247 | 99.63 | | ^3A2 | 2 | 0.8541488 | 23.24257 | 187464.002 | 99.58 | | ^3A2 | 3 | 0.8873755 | 24.14672 | 194756.405 | 99.72 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.4354955505 2 ^1A1 -459.2173335117 3 ^1A1 -459.1806968847 1 ^3A1 -459.4631663811 2 ^3A1 -459.3172464233 3 ^3A1 -459.2674261930 1 ^1B1 -459.6221827312 2 ^1B1 -459.4143612617 3 ^1B1 -459.1806306376 1 ^3B1 -459.6386376064 2 ^3B1 -459.4647335909 3 ^3B1 -459.2092628244 1 ^1B2 -459.6221827312 2 ^1B2 -459.4143612617 3 ^1B2 -459.1806306376 1 ^3B2 -459.6386376064 2 ^3B2 -459.4647335909 3 ^3B2 -459.2092628244 1 ^1A2 -459.1813860641 2 ^1A2 -459.1806965187 3 ^1A2 -459.1048922390 1 ^3A2 -459.2186860492 2 ^3A2 -459.1787645593 3 ^3A2 -459.1455379258 Total SCF energy: -459.8884817734 Total RSTAR energy: -460.0329134064 Total CCSD energy: -460.0478268027 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5894638 | 16.04013 | 129372.360 | 95.57 | | ^1A1 | 2 | 0.8058767 | 21.92902 | 176869.483 | 95.90 | | ^1A1 | 3 | 0.8469946 | 23.04789 | 185893.817 | 97.45 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5632366 | 15.32645 | 123616.146 | 98.86 | | ^3A1 | 2 | 0.7101483 | 19.32412 | 155859.543 | 99.23 | | ^3A1 | 3 | 0.7638652 | 20.78583 | 167649.025 | 99.61 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4077549 | 11.09557 | 89491.853 | 97.07 | | ^1B1 | 2 | 0.6147109 | 16.72713 | 134913.438 | 97.41 | | ^1B1 | 3 | 0.8427762 | 22.93311 | 184968.005 | 96.03 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3918683 | 10.66328 | 86005.148 | 99.17 | | ^3B1 | 2 | 0.5657929 | 15.39601 | 124177.189 | 99.44 | | ^3B1 | 3 | 0.8160970 | 22.20713 | 179112.586 | 99.04 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4077549 | 11.09557 | 89491.853 | 97.07 | | ^1B2 | 2 | 0.6147109 | 16.72713 | 134913.438 | 97.41 | | ^1B2 | 3 | 0.8427762 | 22.93311 | 184968.005 | 96.03 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3918683 | 10.66328 | 86005.148 | 99.17 | | ^3B2 | 2 | 0.5657929 | 15.39601 | 124177.189 | 99.44 | | ^3B2 | 3 | 0.8160970 | 22.20713 | 179112.586 | 99.04 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8451330 | 22.99724 | 185485.255 | 97.16 | | ^1A2 | 2 | 0.8469945 | 23.04789 | 185893.796 | 97.14 | | ^1A2 | 3 | 0.9225655 | 25.10428 | 202479.721 | 97.48 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8104127 | 22.05245 | 177865.028 | 99.37 | | ^3A2 | 2 | 0.8464109 | 23.03201 | 185765.716 | 99.11 | | ^3A2 | 3 | 0.8839679 | 24.05399 | 194008.518 | 99.48 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.4583629537 2 ^1A1 -459.2419501363 3 ^1A1 -459.2008322440 1 ^3A1 -459.4845901953 2 ^3A1 -459.3376784674 3 ^3A1 -459.2839616314 1 ^1B1 -459.6400719128 2 ^1B1 -459.4331159427 3 ^1B1 -459.2050505542 1 ^3B1 -459.6559585132 2 ^3B1 -459.4820338922 3 ^3B1 -459.2317298035 1 ^1B2 -459.6400719128 2 ^1B2 -459.4331159427 3 ^1B2 -459.2050505542 1 ^3B2 -459.6559585132 2 ^3B2 -459.4820338922 3 ^3B2 -459.2317298035 1 ^1A2 -459.2026937908 2 ^1A2 -459.2008323408 3 ^1A2 -459.1252613021 1 ^3A2 -459.2374140991 2 ^3A2 -459.2014159133 3 ^3A2 -459.1638589455 Total SCF energy: -459.8884817734 Total RSTAR energy: -460.0478268027 Total CC3 energy: -460.0498751809 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5882292 | 16.00653 | 129101.391 | 95.04 | | ^1A1 | 2 | 0.8043660 | 21.88791 | 176537.938 | 95.57 | | ^1A1 | 3 | 0.8447396 | 22.98653 | 185398.913 | 97.03 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5623261 | 15.30167 | 123416.310 | 98.74 | | ^3A1 | 2 | 0.7091403 | 19.29669 | 155638.315 | 99.17 | | ^3A1 | 3 | 0.7623460 | 20.74449 | 167315.613 | 99.59 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4066723 | 11.06612 | 89254.250 | 96.80 | | ^1B1 | 2 | 0.6127548 | 16.67391 | 134484.129 | 97.26 | | ^1B1 | 3 | 0.8413390 | 22.89400 | 184652.560 | 95.65 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3909404 | 10.63803 | 85801.493 | 99.09 | | ^3B1 | 2 | 0.5642819 | 15.35489 | 123845.569 | 99.40 | | ^3B1 | 3 | 0.8149096 | 22.17482 | 178851.976 | 98.94 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4066723 | 11.06612 | 89254.250 | 96.80 | | ^1B2 | 2 | 0.6127548 | 16.67391 | 134484.129 | 97.26 | | ^1B2 | 3 | 0.8413390 | 22.89400 | 184652.560 | 95.65 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3909404 | 10.63803 | 85801.493 | 99.09 | | ^3B2 | 2 | 0.5642819 | 15.35489 | 123845.569 | 99.40 | | ^3B2 | 3 | 0.8149096 | 22.17482 | 178851.976 | 98.94 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8431081 | 22.94214 | 185040.834 | 97.00 | | ^1A2 | 2 | 0.8447394 | 22.98653 | 185398.868 | 96.71 | | ^1A2 | 3 | 0.9205440 | 25.04928 | 202036.051 | 97.37 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8083153 | 21.99538 | 177404.709 | 99.32 | | ^3A2 | 2 | 0.8443542 | 22.97605 | 185314.324 | 98.93 | | ^3A2 | 3 | 0.8821139 | 24.00354 | 193601.624 | 99.46 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.4616459576 2 ^1A1 -459.2455091427 3 ^1A1 -459.2051355694 1 ^3A1 -459.4875490934 2 ^3A1 -459.3407348317 3 ^3A1 -459.2875291496 1 ^1B1 -459.6432028899 2 ^1B1 -459.4371203986 3 ^1B1 -459.2085362063 1 ^3B1 -459.6589348097 2 ^3B1 -459.4855932427 3 ^3B1 -459.2349656092 1 ^1B2 -459.6432028899 2 ^1B2 -459.4371203986 3 ^1B2 -459.2085362063 1 ^3B2 -459.6589348097 2 ^3B2 -459.4855932427 3 ^3B2 -459.2349656092 1 ^1A2 -459.2067670980 2 ^1A2 -459.2051357765 3 ^1A2 -459.1293311898 1 ^3A2 -459.2415598424 2 ^3A2 -459.2055209857 3 ^3A2 -459.1677612689 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 114.231 49.334 Date and time (Linux) : Thu Jan 16 08:26:18 2020 Host name : nazare094.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 1 minute 54 seconds Total wall time used in DALTON: 49.41 seconds Date and time (Linux) : Thu Jan 16 08:26:18 2020 Host name : nazare094.cluster