************************************************************************ *************** 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) : Wed Oct 9 17:20:07 2019 Host name : nazare086.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIH/DZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=1.0 Atoms=1 H 0.00000000 0.0000000000 2.400 ******************************************************************* *********** 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: 3.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 3 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" Atomic type no. 2 -------------------- 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" 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 ---------------------------- 3 : 0.00000000 0.00000000 -0.30144956 Isotope 1 1 : 0.00000000 0.00000000 2.09855044 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 --------------- Li 7.016005 H 1.007825 Total mass: 8.023830 amu Natural abundance: 92.486 % 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 ---------------------------------------------------------------------- Li 1 3.0000 27 15 [9s4p1d|3s2p1d] H 1 1.0000 7 5 [4s1p|2s1p] ---------------------------------------------------------------------- total: 2 4.0000 34 20 ---------------------------------------------------------------------- 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 Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.3014495571 H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.0985504429 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 Li z 3 2 H z 6 Symmetry B1 ( 2) 3 Li x 1 4 H x 4 Symmetry B2 ( 3) 5 Li y 2 6 H y 5 Interatomic separations (in Angstrom): -------------------------------------- Li H ------ ------ Li : 0.000000 H : 1.270025 0.000000 Max interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr) between atoms 2 and 1, "H " and "Li ". Min HX interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: H Li 1.270025 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 1.421406 0.000000 1.000000 0.000000 IC 1.421406 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 355548.74 MHz ( 11.859830 cm-1) @ Nuclear repulsion energy : 1.250000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 11 4 4 1 Symmetry A1 ( 1) 1 Li s 1 2 Li s 2 3 Li s 3 4 Li pz 6 5 Li pz 9 6 Li dxx 10 7 Li dyy 13 8 Li dzz 15 9 H s 16 10 H s 17 11 H pz 20 Symmetry B1 ( 2) 12 Li px 4 13 Li px 7 14 Li dxz 12 15 H px 18 Symmetry B2 ( 3) 16 Li py 5 17 Li py 8 18 Li dyz 14 19 H py 19 Symmetry A2 ( 4) 20 Li dxy 11 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z 1.19420177 3.03535794 10.12486426 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 5596 ( 25.3% ) HERMIT - Megabytes written: 0.069 Total CPU time used in HERMIT: 0.03 seconds Total wall time used in HERMIT: 0.03 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: 4 1 1 0 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 -2.495534 -0.577363 -0.165109 -0.065994 Huckel EWMO eigenvalues for symmetry : 2 -0.130000 Huckel EWMO eigenvalues for symmetry : 3 -0.130000 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 17:20:07 2019 Host name : nazare086.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 4 @ 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 20 | 11 4 4 1 @ Number of basis functions 20 | 11 4 4 1 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 2 | 2 0 0 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 4 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 -7.93243592423 4.87D-01 -7.93D+00 2 0 0 0 Virial theorem: -V/T = 1.949979 @ MULPOP Li 0.60; H -0.60; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -7.95908830955 1.30D-01 -2.67D-02 2 0 0 0 Virial theorem: -V/T = 1.973027 @ MULPOP Li 0.14; H -0.14; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -7.96154716693 2.27D-02 -2.46D-03 2 0 0 0 Virial theorem: -V/T = 1.978386 @ MULPOP Li -0.02; H 0.02; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -7.96170506915 3.85D-03 -1.58D-04 2 0 0 0 Virial theorem: -V/T = 1.978925 @ MULPOP Li -0.05; H 0.05; ----------------------------------------------------------------------------- @ 5 -7.96171211153 8.66D-04 -7.04D-06 2 0 0 0 Virial theorem: -V/T = 1.978954 @ MULPOP Li -0.05; H 0.05; ----------------------------------------------------------------------------- @ 6 -7.96171257455 1.36D-04 -4.63D-07 2 0 0 0 Virial theorem: -V/T = 1.978978 @ MULPOP Li -0.05; H 0.05; ----------------------------------------------------------------------------- @ 7 -7.96171258564 1.33D-05 -1.11D-08 2 0 0 0 Virial theorem: -V/T = 1.978983 @ MULPOP Li -0.05; H 0.05; ----------------------------------------------------------------------------- @ 8 -7.96171258571 1.54D-06 -6.72D-11 2 0 0 0 Virial theorem: -V/T = 1.978983 @ MULPOP Li -0.05; H 0.05; ----------------------------------------------------------------------------- @ 9 -7.96171258571 1.88D-07 -7.00D-13 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -7.961712585710 1.88D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Number of electrons : 4 Orbital occupations : 2 0 0 0 Sym Hartree-Fock orbital energies 1 A1 -2.43219471 -0.31657685 0.00647296 0.09718046 0.15106975 0.31713987 0.37380111 0.70526485 0.91148932 0.98830699 2.07754216 2 B1 0.04513537 0.18397029 0.36724877 1.81726796 3 B2 0.04513537 0.18397029 0.36724877 1.81726796 4 A2 0.37380111 E(LUMO) : 0.00647296 au (symmetry 1) - E(HOMO) : -0.31657685 au (symmetry 1) ------------------------------------------ gap : 0.32304982 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.021 0.005 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -7.961712585710 @ Nuclear repulsion: 1.250000000000 @ Electronic energy: -9.211712585710 @ Final gradient norm: 0.000000187560 Date and time (Linux) : Wed Oct 9 17:20:07 2019 Host name : nazare086.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :s 0.9931 -0.0277 -0.0925 0.0164 0.2281 -0.1735 -0.0000 2 Li :s -0.0109 0.4020 -0.0202 0.0309 0.9028 -0.5029 0.0000 3 Li :s -0.0020 0.0697 0.8611 -0.7769 -1.5123 0.3934 -0.0000 4 Li :pz -0.0190 0.3655 -0.1374 0.3617 -0.9772 -0.4575 -0.0000 5 Li :pz 0.0038 -0.0261 -0.5062 -1.0649 0.3943 0.2205 -0.0000 6 Li :dxx 0.0006 -0.0248 -0.0220 0.0172 0.1218 -0.2911 -0.5000 7 Li :dyy 0.0006 -0.0248 -0.0220 0.0172 0.1218 -0.2911 0.5000 8 Li :dzz -0.0047 0.0351 0.0315 0.0130 0.0811 0.4439 -0.0000 9 H :s 0.0143 0.7335 -0.1224 0.1603 -0.0047 0.1684 -0.0000 10 H :s 0.0139 -0.2536 -0.1172 0.3532 0.5202 0.0492 0.0000 11 H :pz -0.0009 -0.0215 0.0088 -0.0081 -0.0415 -0.0046 -0.0000 Orbital 8 9 10 11 1 Li :s -0.6922 -1.3876 -1.8789 2.0701 2 Li :s -3.1198 -2.6408 -5.1318 5.0324 3 Li :s -0.5033 0.3228 0.4230 -0.2697 4 Li :pz 0.3254 -2.3379 -2.8162 2.5323 5 Li :pz -0.1469 -0.0400 0.4224 -0.2860 6 Li :dxx 0.8842 0.1260 0.9755 -0.8089 7 Li :dyy 0.8842 0.1260 0.9755 -0.8089 8 Li :dzz 1.1026 -0.7451 -0.3189 -0.0001 9 H :s -0.7676 -1.4353 1.9278 -0.0473 10 H :s 0.5676 5.5111 2.1797 -3.8072 11 H :pz -0.0025 0.1414 0.0317 1.2232 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :px 0.0607 -1.2722 0.1410 -0.2963 2 Li :px 0.9589 0.8519 -0.0446 0.1076 3 Li :dxz -0.0513 0.1066 0.9986 -0.3405 4 H :px 0.0100 -0.0079 -0.0162 1.0873 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :py 0.0607 -1.2722 0.1410 -0.2963 2 Li :py 0.9589 0.8519 -0.0446 0.1076 3 Li :dyz -0.0513 0.1066 0.9986 -0.3405 4 H :py 0.0100 -0.0079 -0.0162 1.0873 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 1 Li :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) : Wed Oct 9 17:20:07 2019 Host name : nazare086.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 18 Number of t2 amplitudes : 246 Total number of amplitudes in ccsd : 264 Iter. 1: Coupled cluster MP2 energy : -7.9875608578256330 Iter. 1: Coupled cluster CC2 energy : -7.9875594422403040 Iter. 2: Coupled cluster CC2 energy : -7.9876555794287150 Iter. 3: Coupled cluster CC2 energy : -7.9876628530684943 Iter. 4: Coupled cluster CC2 energy : -7.9876604212199647 Iter. 5: Coupled cluster CC2 energy : -7.9876607177002077 Iter. 6: Coupled cluster CC2 energy : -7.9876607476162462 Iter. 7: Coupled cluster CC2 energy : -7.9876607378221243 CC2 energy converged to within 0.10D-07 is -7.987660737822 Final 2-norm of the CC vector function: 1.62624706D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9617125857 Total MP2 energy: -7.9875608578 Total CC2 energy: -7.9876607378 +--------------------------------------------+ ! 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: 264 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 12 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1496541199 4.0722957541 2 0.2554348152 6.9507348967 3 0.2891833069 7.8690780724 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.838006617962646 @@ 1 2 -7.732225922633551 @@ 1 3 -7.698477430878211 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3982 % Double Excitation Contribution : 3.6018 % ||T1||/||T2|| : 5.1734 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 | 10 | | 0.930356 | | 1 1 | 3 2 | 12 | | 0.279779 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.086482 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.113859 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.078220 | | 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.039712 | | 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | 0.047499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.196365 Printed all double excitations greater than 0.037957 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1906 % Double Excitation Contribution : 2.8094 % ||T1||/||T2|| : 5.8817 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 | 11 | | 0.969432 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.050311 | | 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.117159 | | 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.053578 | | 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.042569 | | 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.040591 | | 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | 0.041722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.197171 Printed all double excitations greater than 0.033523 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0819 % Double Excitation Contribution : 3.9181 % ||T1||/||T2|| : 4.9520 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 | 10 | | -0.292883 | | 1 1 | 3 2 | 12 | | 0.924861 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.039681 | | 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.094149 | | 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.108778 | | 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.081101 | | 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.042814 | | 1 1 1 1 | 8 3 2 2 | 17 12 | 148 | 0.053290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.196043 Printed all double excitations greater than 0.039588 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 510 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 12 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1307098014 3.5567946254 2 0.2244870292 6.1086028005 3 0.2893179137 7.8727409084 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.856950936440073 @@ 1 2 -7.763173708664976 @@ 1 3 -7.698342824127451 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5034 % Double Excitation Contribution (+/-): 0.0022 % / 0.4944 % ||T1||/||T2|| : 14.1548 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 | 10 | | 0.889906 | | 1 1 | 2 2 | 11 | | -0.336827 | | 1 1 | 3 2 | 12 | | 0.241289 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.038475 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.036385 | | 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.017569 | | 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.019669 | | 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.025313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.199503 Printed all double excitations greater than 0.014094 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3910 % Double Excitation Contribution (+/-): 0.0013 % / 0.6077 % ||T1||/||T2|| : 12.7747 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 | 10 | | 0.303584 | | 1 1 | 2 2 | 11 | | 0.908684 | | 1 1 | 3 2 | 12 | | 0.219904 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.053921 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.017524 | | 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.025575 | | 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.024356 | | 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.024110 | | 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | 0.021852 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.199390 Printed all double excitations greater than 0.015608 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0747 % Double Excitation Contribution (+/-): 0.0021 % / 0.9232 % ||T1||/||T2|| : 10.3475 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 | 10 | | -0.305012 | | 1 1 | 3 2 | 12 | | 0.936599 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.036002 | | 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.037280 | | 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.051861 | | 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.040496 | | 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | -0.019812 | | 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.020512 | | 1 1 1 1 | 8 3 2 2 | 17 12 | (-) 148 | 0.026112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.199073 Printed all double excitations greater than 0.019239 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 168 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1877400457 5.1086665161 2 0.2927708354 7.9666996888 3 0.4586901989 12.4815952361 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.799920692086284 @@ 2 2 -7.694889902375754 @@ 2 3 -7.528970538905574 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6620 % Double Excitation Contribution : 4.3380 % ||T1||/||T2|| : 4.6960 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.904940 | | 2 1 | 2 2 | 6 | | -0.367795 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.092294 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.117736 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.084253 | | 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.043995 | | 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.042575 | | 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.050164 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.046166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.195614 Printed all double excitations greater than 0.041656 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2223 % Double Excitation Contribution : 3.7777 % ||T1||/||T2|| : 5.0469 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.368020 | | 2 1 | 2 2 | 6 | | 0.908514 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.069527 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.077512 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.087034 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.090021 | | 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.040300 | | 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.055740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.196186 Printed all double excitations greater than 0.038873 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0145 % Double Excitation Contribution : 2.9855 % ||T1||/||T2|| : 5.7005 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 7 | | 0.983464 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.042061 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.040146 | | 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.056046 | | 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.083832 | | 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.071969 | | 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | -0.048318 | | 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.043408 | | 2 1 1 1 | 1 7 2 2 | 5 16 | 125 | 0.060247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9969 Printed all single excitations greater than 0.196992 Printed all double excitations greater than 0.034557 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 328 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1665651955 4.5324695308 2 0.2788815686 7.5887535136 3 0.4124762587 11.2240499531 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.821095542321808 @@ 2 2 -7.708779169173842 @@ 2 3 -7.575184479118208 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4618 % Double Excitation Contribution (+/-): 0.0015 % / 0.5366 % ||T1||/||T2|| : 13.5946 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.839463 | | 2 1 | 2 2 | 6 | | -0.501133 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.027844 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.042403 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.028648 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.017977 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.018794 | | 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.021551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.199461 Printed all double excitations greater than 0.014672 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5888 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1820 % Double Excitation Contribution (+/-): 0.0014 % / 0.8165 % ||T1||/||T2|| : 11.0117 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.524833 | | 2 1 | 2 2 | 6 | | 0.825669 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.027815 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.040556 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.025454 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.029411 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.040545 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.027416 | | 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.020792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.199180 Printed all double excitations greater than 0.018088 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.2240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4081 % Double Excitation Contribution (+/-): 0.0016 % / 0.5903 % ||T1||/||T2|| : 12.9589 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 6 | | 0.253003 | | 2 1 | 3 2 | 7 | | 0.960778 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.020194 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.018564 | | 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.033078 | | 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.038723 | | 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.030793 | | 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.017587 | | 2 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | -0.018922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.199407 Printed all double excitations greater than 0.015388 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 168 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1877400457 5.1086665161 2 0.2927708354 7.9666996888 3 0.4586901989 12.4815952361 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.799920692086284 @@ 3 2 -7.694889902375754 @@ 3 3 -7.528970538905574 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6620 % Double Excitation Contribution : 4.3380 % ||T1||/||T2|| : 4.6960 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.904940 | | 3 1 | 2 2 | 6 | | -0.367795 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.092294 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.117736 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.084253 | | 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.043995 | | 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.042575 | | 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.050164 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.046166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.195614 Printed all double excitations greater than 0.041656 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2223 % Double Excitation Contribution : 3.7777 % ||T1||/||T2|| : 5.0469 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.368020 | | 3 1 | 2 2 | 6 | | 0.908514 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.069527 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.077512 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.087034 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.090021 | | 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.040300 | | 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.055740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.196186 Printed all double excitations greater than 0.038873 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0145 % Double Excitation Contribution : 2.9855 % ||T1||/||T2|| : 5.7005 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 7 | | 0.983464 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.042061 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.040146 | | 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.056046 | | 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.083832 | | 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.071969 | | 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | -0.048318 | | 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.043408 | | 3 1 1 1 | 1 7 2 2 | 5 16 | 125 | 0.060247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9969 Printed all single excitations greater than 0.196992 Printed all double excitations greater than 0.034557 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 328 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1665651955 4.5324695308 2 0.2788815686 7.5887535136 3 0.4124762587 11.2240499531 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.821095542321808 @@ 3 2 -7.708779169173845 @@ 3 3 -7.575184479118208 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4618 % Double Excitation Contribution (+/-): 0.0015 % / 0.5366 % ||T1||/||T2|| : 13.5946 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.839463 | | 3 1 | 2 2 | 6 | | -0.501133 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.027844 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.042403 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.028648 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.017977 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.018794 | | 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.021551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.199461 Printed all double excitations greater than 0.014672 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5888 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1820 % Double Excitation Contribution (+/-): 0.0014 % / 0.8165 % ||T1||/||T2|| : 11.0117 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.524833 | | 3 1 | 2 2 | 6 | | 0.825669 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.027815 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.040556 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.025454 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.029411 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.040545 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.027416 | | 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.020792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.199180 Printed all double excitations greater than 0.018088 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.2240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4081 % Double Excitation Contribution (+/-): 0.0016 % / 0.5903 % ||T1||/||T2|| : 12.9589 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 6 | | 0.253003 | | 3 1 | 3 2 | 7 | | 0.960778 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.020194 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.018564 | | 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.033078 | | 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.038723 | | 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.030793 | | 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.017587 | | 3 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | -0.018922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.199407 Printed all double excitations greater than 0.015388 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 102 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 39 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4451998858 12.1145051430 2 0.7240436264 19.7022293035 3 0.8622593719 23.4632710570 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.542460852012095 @@ 4 2 -7.263617111395400 @@ 4 3 -7.125401365937146 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.1145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5165 % Double Excitation Contribution : 4.4835 % ||T1||/||T2|| : 4.6157 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.977324 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.048305 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.043465 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.043465 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.054879 | | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.083069 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.097749 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.097267 | | 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | 0.054860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9966 Printed all single excitations greater than 0.195465 Printed all double excitations greater than 0.042348 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.7022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2023 % Double Excitation Contribution : 99.7977 % ||T1||/||T2|| : 0.0450 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.044974 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | 0.998838 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9999 Printed all single excitations greater than 0.008995 Printed all double excitations greater than 0.199798 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.4633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.707107 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.707106 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no.139 Start vector guessed from diagonal ... selected element no.147 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4430569707 12.0561934564 2 0.7234244587 19.6853808933 3 0.8622598257 23.4632834062 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.544603767132026 @@ 4 2 -7.264236279094913 @@ 4 3 -7.125400912111334 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4051 % Double Excitation Contribution (+/-): 0.0014 % / 0.5935 % ||T1||/||T2|| : 12.9266 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.997020 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.032772 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.044115 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.036297 | | 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.017102 | | 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.020140 | | 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | -0.027072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9999 Printed all single excitations greater than 0.199404 Printed all double excitations greater than 0.015426 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6854 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | 1.000000 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.4633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0005 % Double Excitation Contribution (+/-): 0.0000 % / 99.9995 % ||T1||/||T2|| : 0.0021 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.002136 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.999998 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.000427 Printed all double excitations greater than 0.200000 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 18 Number of t2 amplitudes : 246 Total number of amplitudes in ccsd : 264 Iter. 1: Coupled cluster RSTAR energy : -7.9876607378221243 Iter. 1: Coupled cluster CCSD energy : -7.9937429655812462 Iter. 2: Coupled cluster CCSD energy : -7.9962177346458345 Iter. 3: Coupled cluster CCSD energy : -7.9963181438269277 Iter. 4: Coupled cluster CCSD energy : -7.9963696233762853 Iter. 5: Coupled cluster CCSD energy : -7.9963643848338801 Iter. 6: Coupled cluster CCSD energy : -7.9963633611615048 Iter. 7: Coupled cluster CCSD energy : -7.9963653317077386 Iter. 8: Coupled cluster CCSD energy : -7.9963657758306210 Iter. 9: Coupled cluster CCSD energy : -7.9963657202652918 Iter. 10: Coupled cluster CCSD energy : -7.9963656934049610 Iter. 11: Coupled cluster CCSD energy : -7.9963656931377241 CCSD energy converged to within 0.10D-07 is -7.996365693138 Final 2-norm of the CC vector function: 3.24951197D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9617125857 Total RSTAR energy: -7.9876607378 Total CCSD energy: -7.9963656931 +--------------------------------------------+ ! 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: 264 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 0.1408526947 3.8327967924 2 0.2462411272 6.7005619207 3 0.2827540426 7.6941288893 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.855512998441147 @@ 1 2 -7.750124565932135 @@ 1 3 -7.713611650567432 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5427 % Double Excitation Contribution : 8.4573 % ||T1||/||T2|| : 3.2900 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 | 10 | | 0.903097 | | 1 1 | 3 2 | 12 | | 0.277355 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.108454 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.167672 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.128271 | | 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.059274 | | 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.077496 | | 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | 0.091862 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.191356 Printed all double excitations greater than 0.058163 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9708 % Double Excitation Contribution : 7.0292 % ||T1||/||T2|| : 3.6368 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 | 11 | | 0.943117 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.086887 | | 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.164127 | | 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.101098 | | 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.078249 | | 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.086004 | | 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | 0.081365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.192843 Printed all double excitations greater than 0.053025 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0963 % Double Excitation Contribution : 7.9037 % ||T1||/||T2|| : 3.4135 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 | 10 | | -0.298957 | | 1 1 | 3 2 | 12 | | 0.899516 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.107720 | | 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.151734 | | 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.125332 | | 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | -0.062002 | | 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.077804 | | 1 1 1 1 | 8 3 2 2 | 17 12 | 148 | 0.095908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.191934 Printed all double excitations greater than 0.056227 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 510 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 0.1279432221 3.4815121740 2 0.2211369326 6.0174420349 3 0.2822835995 7.6813274835 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.868422471022614 @@ 1 2 -7.775228760576573 @@ 1 3 -7.714082093587763 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7869 % Double Excitation Contribution (+/-): 0.0027 % / 1.2104 % ||T1||/||T2|| : 9.0239 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 | 10 | | 0.896980 | | 1 1 | 2 2 | 11 | | -0.306148 | | 1 1 | 3 2 | 12 | | 0.251710 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.056786 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.053351 | | 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.031005 | | 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.035487 | | 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.044847 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.198783 Printed all double excitations greater than 0.022028 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5539 % Double Excitation Contribution (+/-): 0.0012 % / 1.4448 % ||T1||/||T2|| : 8.2555 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 | 10 | | 0.251313 | | 1 1 | 2 2 | 11 | | 0.921517 | | 1 1 | 3 2 | 12 | | 0.216686 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.074867 | | 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.045016 | | 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.034682 | | 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.040614 | | 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | 0.037593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198549 Printed all double excitations greater than 0.024050 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8877 % Double Excitation Contribution (+/-): 0.0024 % / 2.1100 % ||T1||/||T2|| : 6.8074 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 | 10 | | -0.311468 | | 1 1 | 3 2 | 12 | | 0.926824 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.038596 | | 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.056259 | | 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.076212 | | 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.063023 | | 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | -0.032898 | | 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.039239 | | 1 1 1 1 | 8 3 2 2 | 17 12 | (-) 148 | 0.048843 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.197876 Printed all double excitations greater than 0.029068 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 168 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 0.1788563843 4.8669297927 2 0.2848494113 7.7511467717 3 0.4490868488 12.2202747870 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.817509308795207 @@ 2 2 -7.711516281880275 @@ 2 3 -7.547278844312538 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9302 % Double Excitation Contribution : 9.0698 % ||T1||/||T2|| : 3.1663 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.875314 | | 2 1 | 2 2 | 6 | | -0.374346 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.112998 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.156904 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.121523 | | 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.069484 | | 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.080983 | | 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.092077 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.065937 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.067714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.190715 Printed all double excitations greater than 0.060232 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6808 % Double Excitation Contribution : 8.3192 % ||T1||/||T2|| : 3.3197 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.381934 | | 2 1 | 2 2 | 6 | | 0.877186 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.076144 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.112736 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.137349 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.134284 | | 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.072040 | | 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.099384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.191500 Printed all double excitations greater than 0.057686 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9538 % Double Excitation Contribution : 8.0462 % ||T1||/||T2|| : 3.3806 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 7 | | 0.956382 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.098537 | | 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.157983 | | 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.127533 | | 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | -0.081164 | | 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.086548 | | 2 1 1 1 | 1 7 2 2 | 5 16 | 125 | 0.107992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.191785 Printed all double excitations greater than 0.056732 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 328 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 0.1616767251 4.3994474844 2 0.2729521859 7.4274068012 3 0.4063335514 11.0568983840 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.834688968040480 @@ 2 2 -7.723413507245966 @@ 2 3 -7.590032141758498 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3954 % Double Excitation Contribution (+/-): 0.0018 % / 1.6028 % ||T1||/||T2|| : 7.8307 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.841000 | | 2 1 | 2 2 | 6 | | -0.492567 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.045374 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.066413 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.049609 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.030528 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.035993 | | 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.040054 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.030400 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.026299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.198389 Printed all double excitations greater than 0.025335 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0690 % Double Excitation Contribution (+/-): 0.0016 % / 1.9294 % ||T1||/||T2|| : 7.1265 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.509926 | | 2 1 | 2 2 | 6 | | 0.830694 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.032395 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.048366 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.035548 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.028793 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.046610 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.065844 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.048671 | | 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.030580 | | 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.039373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.198060 Printed all double excitations greater than 0.027792 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2384 % Double Excitation Contribution (+/-): 0.0018 % / 1.7598 % ||T1||/||T2|| : 7.4676 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 6 | | 0.225934 | | 2 1 | 3 2 | 7 | | 0.961965 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.029363 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.027522 | | 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.057801 | | 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.069153 | | 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.052789 | | 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.034006 | | 2 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | -0.036760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.198231 Printed all double excitations greater than 0.026545 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 168 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 0.1788563843 4.8669297927 2 0.2848494113 7.7511467717 3 0.4490868488 12.2202747870 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.817509308795209 @@ 3 2 -7.711516281880275 @@ 3 3 -7.547278844312538 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9302 % Double Excitation Contribution : 9.0698 % ||T1||/||T2|| : 3.1663 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.875314 | | 3 1 | 2 2 | 6 | | -0.374346 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.112998 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.156904 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.121523 | | 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.069484 | | 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.080983 | | 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.092077 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.065937 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.067714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.190715 Printed all double excitations greater than 0.060232 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6808 % Double Excitation Contribution : 8.3192 % ||T1||/||T2|| : 3.3197 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.381934 | | 3 1 | 2 2 | 6 | | 0.877186 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.076144 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.112736 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.137349 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.134284 | | 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.072040 | | 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.099384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.191500 Printed all double excitations greater than 0.057686 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9538 % Double Excitation Contribution : 8.0462 % ||T1||/||T2|| : 3.3806 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 7 | | 0.956382 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.098537 | | 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.157983 | | 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.127533 | | 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | -0.081164 | | 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.086548 | | 3 1 1 1 | 1 7 2 2 | 5 16 | 125 | 0.107992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.191785 Printed all double excitations greater than 0.056732 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 328 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 0.1616767251 4.3994474844 2 0.2729521859 7.4274068012 3 0.4063335514 11.0568983840 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.834688968040480 @@ 3 2 -7.723413507245966 @@ 3 3 -7.590032141758499 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3954 % Double Excitation Contribution (+/-): 0.0018 % / 1.6028 % ||T1||/||T2|| : 7.8307 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.841000 | | 3 1 | 2 2 | 6 | | -0.492567 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.045374 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.066413 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.049609 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.030528 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.035993 | | 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.040054 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.030400 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.026299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.198389 Printed all double excitations greater than 0.025335 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0690 % Double Excitation Contribution (+/-): 0.0016 % / 1.9294 % ||T1||/||T2|| : 7.1265 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.509926 | | 3 1 | 2 2 | 6 | | 0.830694 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.032395 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.048366 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.035548 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.028793 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.046610 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.065844 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.048671 | | 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.030580 | | 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.039373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.198060 Printed all double excitations greater than 0.027792 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2384 % Double Excitation Contribution (+/-): 0.0018 % / 1.7598 % ||T1||/||T2|| : 7.4676 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 6 | | 0.225934 | | 3 1 | 3 2 | 7 | | 0.961965 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.029363 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.027522 | | 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.057801 | | 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.069153 | | 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.052789 | | 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.034006 | | 3 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | -0.036760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.198231 Printed all double excitations greater than 0.026545 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 102 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 0.4330026863 11.7826024596 2 0.6055251313 16.4771769970 3 0.7048660561 19.1803810687 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.563363006883955 @@ 4 2 -7.390840561823635 @@ 4 3 -7.291499637052969 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4669 % Double Excitation Contribution : 10.5331 % ||T1||/||T2|| : 2.9144 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.945869 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.067022 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.067022 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.080194 | | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.109964 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.151733 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.126237 | | 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.076996 | | 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | 0.097878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.189174 Printed all double excitations greater than 0.064909 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1590 % Double Excitation Contribution : 98.8410 % ||T1||/||T2|| : 0.1083 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.107654 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.525020 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.449892 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.243459 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.449892 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.276159 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.243459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9417 Printed all single excitations greater than 0.021532 Printed all double excitations greater than 0.198838 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.1804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.633490 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | 0.300270 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.633490 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.300270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202 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 0.4338743858 11.8063226098 2 0.5875611538 15.9883523024 3 0.7098377535 19.3156678385 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.562491307377867 @@ 4 2 -7.408804539354569 @@ 4 3 -7.286527939590465 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8063 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0101 % Double Excitation Contribution (+/-): 0.0015 % / 1.9884 % ||T1||/||T2|| : 7.0181 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.990000 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.058386 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.079940 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.065291 | | 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.032442 | | 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.040524 | | 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | -0.051318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9997 Printed all single excitations greater than 0.198000 Printed all double excitations greater than 0.028213 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0048 % / 99.9952 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | -0.511488 | | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | 0.453018 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.259106 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.453014 | | 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | -0.319840 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.259112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2033 % Double Excitation Contribution (+/-): 0.0019 % / 99.7948 % ||T1||/||T2|| : 0.0451 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.045090 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | 0.631846 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.296920 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.631842 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.296926 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.009018 Printed all double excitations greater than 0.199797 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 18 Number of t2 amplitudes : 246 Total number of amplitudes in ccsd : 264 Iter. 1: Coupled cluster RSTAR energy : -7.9963656931377241 Iter. 1: Coupled cluster CC3 energy : -7.9963838462538437 Iter. 2: Coupled cluster CC3 energy : -7.9963869008333832 Iter. 3: Coupled cluster CC3 energy : -7.9963879038790973 Iter. 4: Coupled cluster CC3 energy : -7.9963881435445563 Iter. 5: Coupled cluster CC3 energy : -7.9963881731433375 Iter. 6: Coupled cluster CC3 energy : -7.9963881658678178 CC3 energy converged to within 0.10D-07 is -7.996388165868 Final 2-norm of the CC vector function: 3.58810060D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9617125857 Total RSTAR energy: -7.9963656931 Total CC3 energy: -7.9963881659 +--------------------------------------------+ ! 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: 264 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= 0.282754 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1407872367 3.8310155887 2 0.2462469313 6.7007198570 3 0.2827442152 7.6938614735 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.855600929205393 @@ 1 2 -7.750141234608849 @@ 1 3 -7.713643950648434 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4883 % Double Excitation Contribution : 8.5117 % ||T1||/||T2|| : 3.2785 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 | 10 | | 0.902713 | | 1 1 | 3 2 | 12 | | 0.277411 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.108924 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.168307 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.128676 | | 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.059274 | | 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.077537 | | 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | 0.092007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.191299 Printed all double excitations greater than 0.058350 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9437 % Double Excitation Contribution : 7.0563 % ||T1||/||T2|| : 3.6293 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 | 11 | | 0.942941 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.087171 | | 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.164520 | | 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.101331 | | 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.078298 | | 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.086049 | | 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | 0.081440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.192815 Printed all double excitations greater than 0.053127 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0541 % Double Excitation Contribution : 7.9459 % ||T1||/||T2|| : 3.4037 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 | 10 | | -0.299199 | | 1 1 | 3 2 | 12 | | 0.899321 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.108160 | | 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.152220 | | 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.125721 | | 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | -0.062064 | | 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.077868 | | 1 1 1 1 | 8 3 2 2 | 17 12 | 148 | 0.096033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.191890 Printed all double excitations greater than 0.056377 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= 0.282744 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.140787 3.831016 2 0.246247 6.700720 3 0.282744 7.693861 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -7.713643950583775 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4883 % Double Excitation Contribution : 8.5117 % ||T1||/||T2|| : 3.2785 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 | 10 | | 0.902713 | | 1 1 | 3 2 | 12 | | 0.277411 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.108924 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.168307 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.128676 | | 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.059274 | | 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.077537 | | 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | 0.092007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.191299 Printed all double excitations greater than 0.058350 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9437 % Double Excitation Contribution : 7.0563 % ||T1||/||T2|| : 3.6293 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 | 11 | | 0.942941 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.087171 | | 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.164520 | | 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.101331 | | 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.078298 | | 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.086049 | | 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | 0.081440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.192815 Printed all double excitations greater than 0.053127 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0541 % Double Excitation Contribution : 7.9459 % ||T1||/||T2|| : 3.4037 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 | 10 | | -0.299199 | | 1 1 | 3 2 | 12 | | 0.899321 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.108160 | | 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.152220 | | 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.125721 | | 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | -0.062064 | | 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.077868 | | 1 1 1 1 | 8 3 2 2 | 17 12 | 148 | 0.096033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.191890 Printed all double excitations greater than 0.056377 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= 0.246247 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.140788 3.831029 2 0.246247 6.700713 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -7.750141476749568 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4883 % Double Excitation Contribution : 8.5117 % ||T1||/||T2|| : 3.2785 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 | 10 | | 0.902713 | | 1 1 | 3 2 | 12 | | 0.277411 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.108924 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.168306 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.128676 | | 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.059275 | | 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.077537 | | 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | 0.092007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.191299 Printed all double excitations greater than 0.058350 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9437 % Double Excitation Contribution : 7.0563 % ||T1||/||T2|| : 3.6293 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 | 11 | | 0.942941 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.087171 | | 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.164520 | | 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.101331 | | 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.078298 | | 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.086049 | | 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | 0.081440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.192815 Printed all double excitations greater than 0.053127 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.140788 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.140789 3.831065 Converged root to diff. -0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.855599126024398 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4883 % Double Excitation Contribution : 8.5117 % ||T1||/||T2|| : 3.2785 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 | 10 | | 0.902713 | | 1 1 | 3 2 | 12 | | 0.277411 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.108924 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.168306 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.128676 | | 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.059275 | | 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.077537 | | 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | 0.092007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.191299 Printed all double excitations greater than 0.058350 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 510 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= 0.282284 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1279927735 3.4828605368 2 0.2211730509 6.0184248639 3 0.2822785061 7.6811888845 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.868395392332056 @@ 1 2 -7.775215115004847 @@ 1 3 -7.714109659738060 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4829 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7799 % Double Excitation Contribution (+/-): 0.0028 % / 1.2173 % ||T1||/||T2|| : 8.9978 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 | 10 | | 0.896962 | | 1 1 | 2 2 | 11 | | -0.305913 | | 1 1 | 3 2 | 12 | | 0.251937 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.057020 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.053530 | | 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.031055 | | 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.035509 | | 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.044888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.198776 Printed all double excitations greater than 0.022092 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0184 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5467 % Double Excitation Contribution (+/-): 0.0013 % / 1.4520 % ||T1||/||T2|| : 8.2347 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 | 10 | | 0.251068 | | 1 1 | 2 2 | 11 | | 0.921528 | | 1 1 | 3 2 | 12 | | 0.216690 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.075146 | | 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.045114 | | 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.034692 | | 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.040640 | | 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | 0.037637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198541 Printed all double excitations greater than 0.024110 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8751 % Double Excitation Contribution (+/-): 0.0025 % / 2.1224 % ||T1||/||T2|| : 6.7869 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 | 10 | | -0.311560 | | 1 1 | 3 2 | 12 | | 0.926698 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.038713 | | 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.056530 | | 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.076467 | | 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.063233 | | 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | -0.032936 | | 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.039274 | | 1 1 1 1 | 8 3 2 2 | 17 12 | (-) 148 | 0.048923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.197864 Printed all double excitations greater than 0.029154 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= 0.282279 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.127993 3.482861 2 0.221173 6.018425 3 0.282279 7.681189 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -7.714109659825391 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4829 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7799 % Double Excitation Contribution (+/-): 0.0028 % / 1.2173 % ||T1||/||T2|| : 8.9978 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 | 10 | | 0.896962 | | 1 1 | 2 2 | 11 | | -0.305913 | | 1 1 | 3 2 | 12 | | 0.251937 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.057020 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.053530 | | 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.031055 | | 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.035509 | | 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.044888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.198776 Printed all double excitations greater than 0.022092 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0184 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5467 % Double Excitation Contribution (+/-): 0.0013 % / 1.4520 % ||T1||/||T2|| : 8.2347 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 | 10 | | 0.251068 | | 1 1 | 2 2 | 11 | | 0.921528 | | 1 1 | 3 2 | 12 | | 0.216690 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.075146 | | 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.045114 | | 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.034692 | | 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.040640 | | 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | 0.037637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198541 Printed all double excitations greater than 0.024110 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8751 % Double Excitation Contribution (+/-): 0.0025 % / 2.1224 % ||T1||/||T2|| : 6.7869 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 | 10 | | -0.311560 | | 1 1 | 3 2 | 12 | | 0.926698 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.038713 | | 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.056530 | | 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.076467 | | 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.063233 | | 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | -0.032936 | | 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.039274 | | 1 1 1 1 | 8 3 2 2 | 17 12 | (-) 148 | 0.048923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.197864 Printed all double excitations greater than 0.029154 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= 0.221173 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.127992 3.482827 2 0.221172 6.018400 Converged root to diff. 0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -7.775216041573371 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7799 % Double Excitation Contribution (+/-): 0.0028 % / 1.2173 % ||T1||/||T2|| : 8.9977 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 | 10 | | 0.896962 | | 1 1 | 2 2 | 11 | | -0.305912 | | 1 1 | 3 2 | 12 | | 0.251937 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.057020 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.053530 | | 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.031055 | | 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.035509 | | 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.044888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.198776 Printed all double excitations greater than 0.022092 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0184 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5467 % Double Excitation Contribution (+/-): 0.0013 % / 1.4520 % ||T1||/||T2|| : 8.2347 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 | 10 | | 0.251064 | | 1 1 | 2 2 | 11 | | 0.921529 | | 1 1 | 3 2 | 12 | | 0.216689 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.075146 | | 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.045114 | | 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.034692 | | 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.040640 | | 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | 0.037637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198541 Printed all double excitations greater than 0.024110 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.127992 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.127990 3.482778 Converged root to diff. 0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.868398416097553 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7799 % Double Excitation Contribution (+/-): 0.0028 % / 1.2173 % ||T1||/||T2|| : 8.9977 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 | 10 | | 0.896962 | | 1 1 | 2 2 | 11 | | -0.305912 | | 1 1 | 3 2 | 12 | | 0.251937 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.057020 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.053530 | | 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.031055 | | 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.035509 | | 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.044888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.198776 Printed all double excitations greater than 0.022092 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 168 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= 0.449087 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1788267405 4.8661231427 2 0.2848082812 7.7500275662 3 0.4490881358 12.2203098074 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.817561425370674 @@ 2 2 -7.711579884658196 @@ 2 3 -7.547300030066832 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8864 % Double Excitation Contribution : 9.1136 % ||T1||/||T2|| : 3.1579 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.874912 | | 2 1 | 2 2 | 6 | | -0.374691 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.113428 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.157318 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.121813 | | 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.069512 | | 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.081006 | | 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.092168 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.066199 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.067911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.190669 Printed all double excitations greater than 0.060377 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6444 % Double Excitation Contribution : 8.3556 % ||T1||/||T2|| : 3.3118 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.382332 | | 2 1 | 2 2 | 6 | | 0.876803 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.076448 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.113126 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.137673 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.134526 | | 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.072064 | | 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.099456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.191462 Printed all double excitations greater than 0.057812 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9138 % Double Excitation Contribution : 8.0862 % ||T1||/||T2|| : 3.3715 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 7 | | 0.956181 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.098920 | | 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.158462 | | 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.127884 | | 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | -0.081231 | | 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.086593 | | 2 1 1 1 | 1 7 2 2 | 5 16 | 125 | 0.108095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.191743 Printed all double excitations greater than 0.056873 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= 0.449088 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.178827 4.866123 2 0.284808 7.750028 3 0.449088 12.220310 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -7.547300030072140 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8864 % Double Excitation Contribution : 9.1136 % ||T1||/||T2|| : 3.1579 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.874912 | | 2 1 | 2 2 | 6 | | -0.374691 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.113428 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.157318 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.121813 | | 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.069512 | | 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.081006 | | 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.092168 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.066199 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.067911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.190669 Printed all double excitations greater than 0.060377 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6444 % Double Excitation Contribution : 8.3556 % ||T1||/||T2|| : 3.3118 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.382332 | | 2 1 | 2 2 | 6 | | 0.876803 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.076448 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.113126 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.137673 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.134526 | | 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.072064 | | 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.099456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.191462 Printed all double excitations greater than 0.057812 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9138 % Double Excitation Contribution : 8.0862 % ||T1||/||T2|| : 3.3715 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 7 | | 0.956181 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.098920 | | 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.158462 | | 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.127884 | | 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | -0.081231 | | 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.086593 | | 2 1 1 1 | 1 7 2 2 | 5 16 | 125 | 0.108095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.191743 Printed all double excitations greater than 0.056873 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= 0.284808 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.178829 4.866171 2 0.284810 7.750079 Converged root to diff. -0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.711577983457585 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8864 % Double Excitation Contribution : 9.1136 % ||T1||/||T2|| : 3.1580 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.874918 | | 2 1 | 2 2 | 6 | | -0.374677 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.113429 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.157319 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.121814 | | 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.069513 | | 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.081007 | | 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.092168 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.066197 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.067908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.190669 Printed all double excitations greater than 0.060377 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6444 % Double Excitation Contribution : 8.3556 % ||T1||/||T2|| : 3.3118 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.382318 | | 2 1 | 2 2 | 6 | | 0.876809 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.076445 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.113127 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.137674 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.134527 | | 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.072065 | | 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.099457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.191462 Printed all double excitations greater than 0.057812 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.178829 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.178830 4.866200 Converged root to diff. -0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.817558585184818 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8883 % Double Excitation Contribution : 9.1117 % ||T1||/||T2|| : 3.1583 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.874929 | | 2 1 | 2 2 | 6 | | -0.374677 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.113409 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.157292 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.121800 | | 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.069509 | | 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.081012 | | 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.092172 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.066195 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.067899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.190671 Printed all double excitations greater than 0.060371 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 328 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= 0.406334 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1616750161 4.3994009795 2 0.2729439203 7.4271818837 3 0.4063325215 11.0568703583 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.834713149794670 @@ 2 2 -7.723444245542459 @@ 2 3 -7.590055644413549 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3867 % Double Excitation Contribution (+/-): 0.0019 % / 1.6114 % ||T1||/||T2|| : 7.8092 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.840786 | | 2 1 | 2 2 | 6 | | -0.492831 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.045570 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.066605 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.049745 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.030551 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.036012 | | 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.040095 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.030528 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.026396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.198380 Printed all double excitations greater than 0.025403 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0593 % Double Excitation Contribution (+/-): 0.0016 % / 1.9390 % ||T1||/||T2|| : 7.1083 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.510134 | | 2 1 | 2 2 | 6 | | 0.830527 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.032570 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.048545 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.035660 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.028815 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.046786 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.065995 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.048801 | | 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.030600 | | 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.039410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.198050 Printed all double excitations greater than 0.027862 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2270 % Double Excitation Contribution (+/-): 0.0019 % / 1.7712 % ||T1||/||T2|| : 7.4431 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 6 | | 0.225768 | | 2 1 | 3 2 | 7 | | 0.961950 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.029574 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.027662 | | 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.058062 | | 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.069335 | | 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.052928 | | 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.034031 | | 2 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | -0.036820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.198219 Printed all double excitations greater than 0.026631 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= 0.406333 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161675 4.399401 2 0.272944 7.427182 3 0.406333 11.056870 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 -7.590055644428853 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3867 % Double Excitation Contribution (+/-): 0.0019 % / 1.6114 % ||T1||/||T2|| : 7.8092 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.840786 | | 2 1 | 2 2 | 6 | | -0.492831 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.045570 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.066605 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.049745 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.030551 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.036012 | | 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.040095 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.030528 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.026396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.198380 Printed all double excitations greater than 0.025403 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0593 % Double Excitation Contribution (+/-): 0.0016 % / 1.9390 % ||T1||/||T2|| : 7.1083 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.510134 | | 2 1 | 2 2 | 6 | | 0.830527 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.032570 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.048545 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.035660 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.028815 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.046786 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.065995 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.048801 | | 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.030600 | | 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.039410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.198050 Printed all double excitations greater than 0.027862 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2270 % Double Excitation Contribution (+/-): 0.0019 % / 1.7712 % ||T1||/||T2|| : 7.4431 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 6 | | 0.225768 | | 2 1 | 3 2 | 7 | | 0.961950 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.029574 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.027662 | | 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.058062 | | 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.069335 | | 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.052928 | | 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.034031 | | 2 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | -0.036820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.198219 Printed all double excitations greater than 0.026631 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= 0.272944 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161673 4.399357 2 0.272942 7.427138 Converged root to diff. 0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.723445860213552 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3867 % Double Excitation Contribution (+/-): 0.0019 % / 1.6114 % ||T1||/||T2|| : 7.8092 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.840792 | | 2 1 | 2 2 | 6 | | -0.492822 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.045570 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.066606 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.049745 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.030551 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.036012 | | 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.040095 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.030527 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.026395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.198380 Printed all double excitations greater than 0.025403 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0593 % Double Excitation Contribution (+/-): 0.0016 % / 1.9390 % ||T1||/||T2|| : 7.1084 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.510125 | | 2 1 | 2 2 | 6 | | 0.830533 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.032569 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.048544 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.035659 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.028815 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.046786 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.065995 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.048802 | | 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.030600 | | 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.039411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.198050 Printed all double excitations greater than 0.027862 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.161673 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161672 4.399323 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.834716018360607 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3867 % Double Excitation Contribution (+/-): 0.0019 % / 1.6114 % ||T1||/||T2|| : 7.8092 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.840792 | | 2 1 | 2 2 | 6 | | -0.492822 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.045570 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.066606 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.049745 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.030551 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.036012 | | 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.040095 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.030527 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.026395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.198380 Printed all double excitations greater than 0.025403 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 168 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= 0.449087 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1788267405 4.8661231427 2 0.2848082812 7.7500275662 3 0.4490881358 12.2203098074 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.817561425370675 @@ 3 2 -7.711579884658197 @@ 3 3 -7.547300030066832 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8864 % Double Excitation Contribution : 9.1136 % ||T1||/||T2|| : 3.1579 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.874912 | | 3 1 | 2 2 | 6 | | -0.374691 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.113428 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.157318 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.121813 | | 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.069512 | | 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.081006 | | 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.092168 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.066199 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.067911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.190669 Printed all double excitations greater than 0.060377 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6444 % Double Excitation Contribution : 8.3556 % ||T1||/||T2|| : 3.3118 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.382332 | | 3 1 | 2 2 | 6 | | 0.876803 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.076448 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.113126 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.137673 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.134526 | | 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.072064 | | 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.099456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.191462 Printed all double excitations greater than 0.057812 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9138 % Double Excitation Contribution : 8.0862 % ||T1||/||T2|| : 3.3715 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 7 | | 0.956181 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.098920 | | 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.158462 | | 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.127884 | | 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | -0.081231 | | 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.086593 | | 3 1 1 1 | 1 7 2 2 | 5 16 | 125 | 0.108095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.191743 Printed all double excitations greater than 0.056873 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= 0.449088 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.178827 4.866123 2 0.284808 7.750028 3 0.449088 12.220310 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -7.547300030072140 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8864 % Double Excitation Contribution : 9.1136 % ||T1||/||T2|| : 3.1579 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.874912 | | 3 1 | 2 2 | 6 | | -0.374691 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.113428 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.157318 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.121813 | | 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.069512 | | 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.081006 | | 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.092168 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.066199 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.067911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.190669 Printed all double excitations greater than 0.060377 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6444 % Double Excitation Contribution : 8.3556 % ||T1||/||T2|| : 3.3118 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.382332 | | 3 1 | 2 2 | 6 | | 0.876803 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.076448 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.113126 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.137673 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.134526 | | 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.072064 | | 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.099456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.191462 Printed all double excitations greater than 0.057812 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9138 % Double Excitation Contribution : 8.0862 % ||T1||/||T2|| : 3.3715 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 7 | | 0.956181 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.098920 | | 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.158462 | | 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.127884 | | 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | -0.081231 | | 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.086593 | | 3 1 1 1 | 1 7 2 2 | 5 16 | 125 | 0.108095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.191743 Printed all double excitations greater than 0.056873 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= 0.284808 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.178829 4.866171 2 0.284810 7.750079 Converged root to diff. -0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.711577983457585 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8864 % Double Excitation Contribution : 9.1136 % ||T1||/||T2|| : 3.1580 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.874918 | | 3 1 | 2 2 | 6 | | -0.374677 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.113429 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.157319 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.121814 | | 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.069513 | | 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.081007 | | 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.092168 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.066197 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.067908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.190669 Printed all double excitations greater than 0.060377 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6444 % Double Excitation Contribution : 8.3556 % ||T1||/||T2|| : 3.3118 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.382318 | | 3 1 | 2 2 | 6 | | 0.876809 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.076445 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.113127 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.137674 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.134527 | | 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.072065 | | 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.099457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.191462 Printed all double excitations greater than 0.057812 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.178829 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.178830 4.866200 Converged root to diff. -0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.817558585184818 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8883 % Double Excitation Contribution : 9.1117 % ||T1||/||T2|| : 3.1583 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.874929 | | 3 1 | 2 2 | 6 | | -0.374677 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.113409 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.157292 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.121800 | | 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.069509 | | 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.081012 | | 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.092172 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.066195 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.067899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.190671 Printed all double excitations greater than 0.060371 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 328 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= 0.406334 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1616750161 4.3994009795 2 0.2729439203 7.4271818837 3 0.4063325215 11.0568703583 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.834713149794670 @@ 3 2 -7.723444245542460 @@ 3 3 -7.590055644413549 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3867 % Double Excitation Contribution (+/-): 0.0019 % / 1.6114 % ||T1||/||T2|| : 7.8092 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.840786 | | 3 1 | 2 2 | 6 | | -0.492831 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.045570 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.066605 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.049745 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.030551 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.036012 | | 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.040095 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.030528 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.026396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.198380 Printed all double excitations greater than 0.025403 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0593 % Double Excitation Contribution (+/-): 0.0016 % / 1.9390 % ||T1||/||T2|| : 7.1083 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.510134 | | 3 1 | 2 2 | 6 | | 0.830527 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.032570 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.048545 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.035660 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.028815 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.046786 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.065995 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.048801 | | 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.030600 | | 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.039410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.198050 Printed all double excitations greater than 0.027862 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2270 % Double Excitation Contribution (+/-): 0.0019 % / 1.7712 % ||T1||/||T2|| : 7.4431 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 6 | | 0.225768 | | 3 1 | 3 2 | 7 | | 0.961950 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.029574 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.027662 | | 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.058062 | | 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.069335 | | 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.052928 | | 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.034031 | | 3 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | -0.036820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.198219 Printed all double excitations greater than 0.026631 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= 0.406333 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161675 4.399401 2 0.272944 7.427182 3 0.406333 11.056870 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 -7.590055644428853 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3867 % Double Excitation Contribution (+/-): 0.0019 % / 1.6114 % ||T1||/||T2|| : 7.8092 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.840786 | | 3 1 | 2 2 | 6 | | -0.492831 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.045570 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.066605 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.049745 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.030551 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.036012 | | 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.040095 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.030528 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.026396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.198380 Printed all double excitations greater than 0.025403 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0593 % Double Excitation Contribution (+/-): 0.0016 % / 1.9390 % ||T1||/||T2|| : 7.1083 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.510134 | | 3 1 | 2 2 | 6 | | 0.830527 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.032570 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.048545 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.035660 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.028815 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.046786 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.065995 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.048801 | | 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.030600 | | 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.039410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.198050 Printed all double excitations greater than 0.027862 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2270 % Double Excitation Contribution (+/-): 0.0019 % / 1.7712 % ||T1||/||T2|| : 7.4431 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 6 | | 0.225768 | | 3 1 | 3 2 | 7 | | 0.961950 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.029574 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.027662 | | 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.058062 | | 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.069335 | | 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.052928 | | 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.034031 | | 3 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | -0.036820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.198219 Printed all double excitations greater than 0.026631 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= 0.272944 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161673 4.399357 2 0.272942 7.427138 Converged root to diff. 0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.723445860213553 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3867 % Double Excitation Contribution (+/-): 0.0019 % / 1.6114 % ||T1||/||T2|| : 7.8092 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.840792 | | 3 1 | 2 2 | 6 | | -0.492822 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.045570 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.066606 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.049745 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.030551 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.036012 | | 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.040095 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.030527 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.026395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.198380 Printed all double excitations greater than 0.025403 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0593 % Double Excitation Contribution (+/-): 0.0016 % / 1.9390 % ||T1||/||T2|| : 7.1084 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.510125 | | 3 1 | 2 2 | 6 | | 0.830533 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.032569 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.048544 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.035659 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.028815 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.046786 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.065995 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.048802 | | 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.030600 | | 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.039411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.198050 Printed all double excitations greater than 0.027862 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.161673 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161672 4.399323 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.834716018360607 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3867 % Double Excitation Contribution (+/-): 0.0019 % / 1.6114 % ||T1||/||T2|| : 7.8092 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.840792 | | 3 1 | 2 2 | 6 | | -0.492822 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.045570 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.066606 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.049745 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.030551 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.036012 | | 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.040095 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.030527 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.026395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.198380 Printed all double excitations greater than 0.025403 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 102 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= 0.704866 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4329641258 11.7815531773 2 0.6037231812 16.4281434392 3 0.7030540411 19.1310736326 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.563424040031334 @@ 4 2 -7.392664984699642 @@ 4 3 -7.293334124772362 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4036 % Double Excitation Contribution : 10.5964 % ||T1||/||T2|| : 2.9047 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.945534 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.067554 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.067554 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.080545 | | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.110295 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.152066 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.126427 | | 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.076981 | | 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | 0.097960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.189107 Printed all double excitations greater than 0.065104 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1739 % Double Excitation Contribution : 98.8261 % ||T1||/||T2|| : 0.1090 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.108341 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.526228 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.450140 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.242335 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.450140 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.275627 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.242335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9420 Printed all single excitations greater than 0.021669 Printed all double excitations greater than 0.198823 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.1311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.634106 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | 0.299082 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.634106 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.299082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 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= 0.703054 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.432964 11.781554 2 0.603724 16.428169 3 0.703055 19.131099 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.293333193390646 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4036 % Double Excitation Contribution : 10.5964 % ||T1||/||T2|| : 2.9047 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.945534 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.067554 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.067554 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.080545 | | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.110295 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.152067 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.126427 | | 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.076981 | | 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | 0.097960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.189107 Printed all double excitations greater than 0.065104 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1738 % Double Excitation Contribution : 98.8262 % ||T1||/||T2|| : 0.1090 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.108341 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.526228 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.450140 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.242335 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.450140 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.275627 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.242335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9420 Printed all single excitations greater than 0.021669 Printed all double excitations greater than 0.198823 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.1311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.634106 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | 0.299082 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.634106 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.299082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 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= 0.603724 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.432966 11.781594 2 0.603774 16.429513 Converged root to diff. -0.000049 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.392614650568531 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4041 % Double Excitation Contribution : 10.5959 % ||T1||/||T2|| : 2.9048 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.945537 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.067541 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.067541 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.080536 | | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.110300 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.152070 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.126431 | | 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.076982 | | 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | 0.097961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.189108 Printed all double excitations greater than 0.065103 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4295 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1733 % Double Excitation Contribution : 98.8267 % ||T1||/||T2|| : 0.1090 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.108315 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.526223 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.450137 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.242364 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.450137 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.275608 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.242364 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9420 Printed all single excitations greater than 0.021664 Printed all double excitations greater than 0.198823 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.432966 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.432968 11.781656 Converged root to diff. -0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.563420258054719 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4041 % Double Excitation Contribution : 10.5959 % ||T1||/||T2|| : 2.9048 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.945537 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.067541 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.067541 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.080536 | | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.110300 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.152070 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.126431 | | 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.076982 | | 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | 0.097961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.189108 Printed all double excitations greater than 0.065103 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202 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= 0.709838 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4338828622 11.8065532664 2 0.5857539438 15.9391756182 3 0.7080316558 19.2665214192 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.562505303632242 @@ 4 2 -7.410634222031667 @@ 4 3 -7.288356510051637 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9990 % Double Excitation Contribution (+/-): 0.0016 % / 1.9995 % ||T1||/||T2|| : 6.9982 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.989944 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.058656 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.080199 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.065466 | | 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.032474 | | 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.040554 | | 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | -0.051370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9997 Printed all single excitations greater than 0.197989 Printed all double excitations greater than 0.028292 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0046 % / 99.9954 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | -0.512729 | | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | 0.453425 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.258077 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.453425 | | 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | -0.319728 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.258076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2036 % Double Excitation Contribution (+/-): 0.0019 % / 99.7946 % ||T1||/||T2|| : 0.0452 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.045119 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | 0.632460 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.295726 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.632460 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.295727 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.009024 Printed all double excitations greater than 0.199796 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= 0.708032 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.433883 11.806552 2 0.585755 15.939201 3 0.708033 19.266547 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 -7.288355585332114 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9990 % Double Excitation Contribution (+/-): 0.0016 % / 1.9995 % ||T1||/||T2|| : 6.9982 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.989944 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.058656 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.080199 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.065466 | | 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.032474 | | 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.040554 | | 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | -0.051370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9997 Printed all single excitations greater than 0.197989 Printed all double excitations greater than 0.028292 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0046 % / 99.9954 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | -0.512729 | | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | 0.453425 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.258077 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.453425 | | 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | -0.319728 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.258076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2036 % Double Excitation Contribution (+/-): 0.0019 % / 99.7946 % ||T1||/||T2|| : 0.0452 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.045119 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | 0.632460 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.295726 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.632460 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.295727 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.009024 Printed all double excitations greater than 0.199796 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= 0.585755 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.433881 11.806497 2 0.585816 15.940851 Converged root to diff. -0.000061 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.410572636192444 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9990 % Double Excitation Contribution (+/-): 0.0016 % / 1.9995 % ||T1||/||T2|| : 6.9982 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.989944 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.058656 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.080199 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.065466 | | 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.032474 | | 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.040554 | | 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | -0.051370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9997 Printed all single excitations greater than 0.197989 Printed all double excitations greater than 0.028292 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0046 % / 99.9954 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | -0.512718 | | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | 0.453419 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.258107 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.453419 | | 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | -0.319703 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.258107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.433881 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.433878 11.806432 Converged root to diff. 0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.562509756254912 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8064 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9990 % Double Excitation Contribution (+/-): 0.0016 % / 1.9995 % ||T1||/||T2|| : 6.9982 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.989944 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.058656 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.080199 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.065466 | | 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.032474 | | 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.040554 | | 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | -0.051370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9997 Printed all single excitations greater than 0.197989 Printed all double excitations greater than 0.028292 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.9617125857 Total MP2 energy: -7.9875608578 Total CC2 energy: -7.9876607378 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1496541 | 4.07230 | 32845.282 | 96.40 | | ^1A1 | 2 | 0.2554348 | 6.95073 | 56061.461 | 97.19 | | ^1A1 | 3 | 0.2891833 | 7.86908 | 63468.399 | 96.08 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1307098 | 3.55679 | 28687.485 | 99.50 | | ^3A1 | 2 | 0.2244870 | 6.10860 | 49269.208 | 99.39 | | ^3A1 | 3 | 0.2893179 | 7.87274 | 63497.942 | 99.07 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1877400 | 5.10867 | 41204.177 | 95.66 | | ^1B1 | 2 | 0.2927708 | 7.96670 | 64255.771 | 96.22 | | ^1B1 | 3 | 0.4586902 | 12.48160 | 100670.861 | 97.01 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1665652 | 4.53247 | 36556.835 | 99.46 | | ^3B1 | 2 | 0.2788816 | 7.58875 | 61207.429 | 99.18 | | ^3B1 | 3 | 0.4124763 | 11.22405 | 90528.074 | 99.41 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1877400 | 5.10867 | 41204.177 | 95.66 | | ^1B2 | 2 | 0.2927708 | 7.96670 | 64255.771 | 96.22 | | ^1B2 | 3 | 0.4586902 | 12.48160 | 100670.861 | 97.01 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1665652 | 4.53247 | 36556.835 | 99.46 | | ^3B2 | 2 | 0.2788816 | 7.58875 | 61207.429 | 99.18 | | ^3B2 | 3 | 0.4124763 | 11.22405 | 90528.074 | 99.41 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4451999 | 12.11451 | 97710.080 | 95.52 | | ^1A2 | 2 | 0.7240436 | 19.70223 | 158909.207 | 0.20 | | ^1A2 | 3 | 0.8622594 | 23.46327 | 189244.056 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4430570 | 12.05619 | 97239.764 | 99.41 | | ^3A2 | 2 | 0.7234245 | 19.68538 | 158773.315 | 0.00 | | ^3A2 | 3 | 0.8622598 | 23.46328 | 189244.156 | 0.00 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8380066180 2 ^1A1 -7.7322259226 3 ^1A1 -7.6984774309 1 ^3A1 -7.8569509364 2 ^3A1 -7.7631737087 3 ^3A1 -7.6983428241 1 ^1B1 -7.7999206921 2 ^1B1 -7.6948899024 3 ^1B1 -7.5289705389 1 ^3B1 -7.8210955423 2 ^3B1 -7.7087791692 3 ^3B1 -7.5751844791 1 ^1B2 -7.7999206921 2 ^1B2 -7.6948899024 3 ^1B2 -7.5289705389 1 ^3B2 -7.8210955423 2 ^3B2 -7.7087791692 3 ^3B2 -7.5751844791 1 ^1A2 -7.5424608520 2 ^1A2 -7.2636171114 3 ^1A2 -7.1254013659 1 ^3A2 -7.5446037671 2 ^3A2 -7.2642362791 3 ^3A2 -7.1254009121 Total SCF energy: -7.9617125857 Total RSTAR energy: -7.9876607378 Total CCSD energy: -7.9963656931 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1408527 | 3.83280 | 30913.593 | 91.54 | | ^1A1 | 2 | 0.2462411 | 6.70056 | 54043.680 | 92.97 | | ^1A1 | 3 | 0.2827540 | 7.69413 | 62057.339 | 92.10 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1279432 | 3.48151 | 28080.291 | 98.79 | | ^3A1 | 2 | 0.2211369 | 6.01744 | 48533.946 | 98.55 | | ^3A1 | 3 | 0.2822836 | 7.68133 | 61954.088 | 97.89 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1788564 | 4.86693 | 39254.439 | 90.93 | | ^1B1 | 2 | 0.2848494 | 7.75115 | 62517.219 | 91.68 | | ^1B1 | 3 | 0.4490868 | 12.22027 | 98563.170 | 91.95 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1616767 | 4.39945 | 35483.939 | 98.40 | | ^3B1 | 2 | 0.2729522 | 7.42741 | 59906.080 | 98.07 | | ^3B1 | 3 | 0.4063336 | 11.05690 | 89179.906 | 98.24 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1788564 | 4.86693 | 39254.439 | 90.93 | | ^1B2 | 2 | 0.2848494 | 7.75115 | 62517.219 | 91.68 | | ^1B2 | 3 | 0.4490868 | 12.22027 | 98563.170 | 91.95 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1616767 | 4.39945 | 35483.939 | 98.40 | | ^3B2 | 2 | 0.2729522 | 7.42741 | 59906.080 | 98.07 | | ^3B2 | 3 | 0.4063336 | 11.05690 | 89179.906 | 98.24 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4330027 | 11.78260 | 95033.104 | 89.47 | | ^1A2 | 2 | 0.6055251 | 16.47718 | 132897.404 | 1.16 | | ^1A2 | 3 | 0.7048661 | 19.18038 | 154700.216 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4338744 | 11.80632 | 95224.420 | 98.01 | | ^3A2 | 2 | 0.5875612 | 15.98835 | 128954.766 | 0.00 | | ^3A2 | 3 | 0.7098378 | 19.31567 | 155791.378 | 0.20 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8555129984 2 ^1A1 -7.7501245659 3 ^1A1 -7.7136116506 1 ^3A1 -7.8684224710 2 ^3A1 -7.7752287606 3 ^3A1 -7.7140820936 1 ^1B1 -7.8175093088 2 ^1B1 -7.7115162819 3 ^1B1 -7.5472788443 1 ^3B1 -7.8346889680 2 ^3B1 -7.7234135072 3 ^3B1 -7.5900321418 1 ^1B2 -7.8175093088 2 ^1B2 -7.7115162819 3 ^1B2 -7.5472788443 1 ^3B2 -7.8346889680 2 ^3B2 -7.7234135072 3 ^3B2 -7.5900321418 1 ^1A2 -7.5633630069 2 ^1A2 -7.3908405618 3 ^1A2 -7.2914996371 1 ^3A2 -7.5624913074 2 ^3A2 -7.4088045394 3 ^3A2 -7.2865279396 Total SCF energy: -7.9617125857 Total RSTAR energy: -7.9963656931 Total CC3 energy: -7.9963881659 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1407890 | 3.83106 | 30899.622 | 91.49 | | ^1A1 | 2 | 0.2462467 | 6.70071 | 54044.901 | 92.94 | | ^1A1 | 3 | 0.2827442 | 7.69386 | 62055.182 | 92.05 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1279897 | 3.48278 | 28090.503 | 98.78 | | ^3A1 | 2 | 0.2211721 | 6.01840 | 48541.670 | 98.55 | | ^3A1 | 3 | 0.2822785 | 7.68119 | 61952.970 | 97.88 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1788296 | 4.86620 | 39248.556 | 90.89 | | ^1B1 | 2 | 0.2848102 | 7.75008 | 62508.609 | 91.64 | | ^1B1 | 3 | 0.4490881 | 12.22031 | 98563.452 | 91.91 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1616721 | 4.39932 | 35482.935 | 98.39 | | ^3B1 | 2 | 0.2729423 | 7.42714 | 59903.911 | 98.06 | | ^3B1 | 3 | 0.4063325 | 11.05687 | 89179.680 | 98.23 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1788296 | 4.86620 | 39248.556 | 90.89 | | ^1B2 | 2 | 0.2848102 | 7.75008 | 62508.609 | 91.64 | | ^1B2 | 3 | 0.4490881 | 12.22031 | 98563.452 | 91.91 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1616721 | 4.39932 | 35482.935 | 98.39 | | ^3B2 | 2 | 0.2729423 | 7.42714 | 59903.911 | 98.06 | | ^3B2 | 3 | 0.4063325 | 11.05687 | 89179.680 | 98.23 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4329679 | 11.78166 | 95025.471 | 89.40 | | ^1A2 | 2 | 0.6037735 | 16.42951 | 132512.968 | 1.17 | | ^1A2 | 3 | 0.7030550 | 19.13110 | 154302.729 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4338784 | 11.80643 | 95225.303 | 98.00 | | ^3A2 | 2 | 0.5858155 | 15.94085 | 128571.646 | 0.00 | | ^3A2 | 3 | 0.7080326 | 19.26655 | 155395.188 | 0.20 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8555991260 2 ^1A1 -7.7501414767 3 ^1A1 -7.7136439506 1 ^3A1 -7.8683984161 2 ^3A1 -7.7752160416 3 ^3A1 -7.7141096598 1 ^1B1 -7.8175585852 2 ^1B1 -7.7115779835 3 ^1B1 -7.5473000301 1 ^3B1 -7.8347160184 2 ^3B1 -7.7234458602 3 ^3B1 -7.5900556444 1 ^1B2 -7.8175585852 2 ^1B2 -7.7115779835 3 ^1B2 -7.5473000301 1 ^3B2 -7.8347160184 2 ^3B2 -7.7234458602 3 ^3B2 -7.5900556444 1 ^1A2 -7.5634202581 2 ^1A2 -7.3926146506 3 ^1A2 -7.2933331934 1 ^3A2 -7.5625097563 2 ^3A2 -7.4105726362 3 ^3A2 -7.2883555853 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 176.900 27.342 Date and time (Linux) : Wed Oct 9 17:20:35 2019 Host name : nazare086.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 2 minutes 57 seconds Total wall time used in DALTON: 27.40 seconds Date and time (Linux) : Wed Oct 9 17:20:35 2019 Host name : nazare086.cluster