************************************************************************ *************** 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 17:21:44 2019 Host name : nazare079.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIH/DZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 1 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=1.0 Atoms=1 H 0.00000000 0.0000000000 2.900 ******************************************************************* *********** 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 -0.36425155 Isotope 1 1 : 0.00000000 0.00000000 2.53574845 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 -0.3642515482 H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.5357484518 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 : 1.534614 0.000000 Max interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr) between atoms 2 and 1, "H " and "Li ". Min HX interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: H Li 1.534614 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 2.075351 0.000000 1.000000 0.000000 IC 2.075351 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 243514.95 MHz ( 8.122785 cm-1) @ Nuclear repulsion energy : 1.034482758621 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 1.44299381 3.66772418 12.23421098 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: 0.02 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 -2.484879 -0.581161 -0.168838 -0.069122 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 17:21:44 2019 Host name : nazare079.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 -Implicit frozen core calculation -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 -7.94230750921 5.52D-01 -7.94D+00 2 0 0 0 Virial theorem: -V/T = 1.964779 @ MULPOP Li 0.62; H -0.62; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -7.97943469638 1.44D-01 -3.71D-02 2 0 0 0 Virial theorem: -V/T = 1.991491 @ MULPOP Li 0.28; H -0.28; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -7.98263619247 2.41D-02 -3.20D-03 2 0 0 0 Virial theorem: -V/T = 1.997320 @ MULPOP Li 0.13; H -0.13; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -7.98279329099 2.84D-03 -1.57D-04 2 0 0 0 Virial theorem: -V/T = 1.997857 @ MULPOP Li 0.09; H -0.09; ----------------------------------------------------------------------------- @ 5 -7.98279644854 5.59D-04 -3.16D-06 2 0 0 0 Virial theorem: -V/T = 1.997818 @ MULPOP Li 0.09; H -0.09; ----------------------------------------------------------------------------- @ 6 -7.98279665567 1.66D-04 -2.07D-07 2 0 0 0 Virial theorem: -V/T = 1.997810 @ MULPOP Li 0.09; H -0.09; ----------------------------------------------------------------------------- @ 7 -7.98279667370 1.32D-05 -1.80D-08 2 0 0 0 Virial theorem: -V/T = 1.997804 @ MULPOP Li 0.09; H -0.09; ----------------------------------------------------------------------------- @ 8 -7.98279667377 1.57D-06 -6.96D-11 2 0 0 0 Virial theorem: -V/T = 1.997804 @ MULPOP Li 0.09; H -0.09; ----------------------------------------------------------------------------- @ 9 -7.98279667377 2.94D-07 -8.51D-13 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -7.982796673767 2.94D-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 -2.44589446 -0.30373734 0.00282335 0.09991667 0.15086203 0.29274702 0.36849591 0.62522487 0.72784783 0.93400082 2.02787499 2 B1 0.04328749 0.17994004 0.36415046 1.79371637 3 B2 0.04328749 0.17994004 0.36415046 1.79371637 4 A2 0.36849591 E(LUMO) : 0.00282335 au (symmetry 1) - E(HOMO) : -0.30373734 au (symmetry 1) ------------------------------------------ gap : 0.30656069 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.019 0.005 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -7.982796673767 @ Nuclear repulsion: 1.034482758621 @ Electronic energy: -9.017279432387 @ Final gradient norm: 0.000000293541 Date and time (Linux) : Wed Oct 9 17:21:44 2019 Host name : nazare079.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 0.9979 -0.0252 0.1260 -0.0124 -0.3769 -0.2731 0.0000 2 Li :s -0.0024 0.3230 0.0707 0.0192 -1.2582 -0.8067 0.0000 3 Li :s -0.0038 0.1051 -0.8266 0.7245 1.6151 0.4365 -0.0000 4 Li :pz -0.0152 0.2933 0.1931 -0.3325 0.8050 -0.7464 -0.0000 5 Li :pz 0.0029 0.0022 0.4944 1.1008 -0.3203 0.2571 -0.0000 6 Li :dxx -0.0001 -0.0214 0.0069 -0.0147 -0.0718 -0.2289 -0.5000 7 Li :dyy -0.0001 -0.0214 0.0069 -0.0147 -0.0718 -0.2289 0.5000 8 Li :dzz -0.0047 0.0299 -0.0283 0.0224 -0.0726 0.3515 -0.0000 9 H :s 0.0073 0.6803 0.1159 -0.1624 0.0362 0.1695 0.0000 10 H :s 0.0111 -0.1180 0.0493 -0.4876 -0.3626 0.3774 -0.0000 11 H :pz -0.0014 -0.0139 -0.0014 0.0068 0.0159 0.0070 -0.0000 Orbital 8 9 10 11 1 Li :s -1.2094 -0.6255 -0.1620 -0.9665 2 Li :s -3.0284 -3.1040 -0.9834 -2.6461 3 Li :s -0.0081 -0.4670 0.1895 0.0275 4 Li :pz -2.5658 0.5597 -0.3800 -1.5687 5 Li :pz 0.0061 -0.0685 0.2993 0.1447 6 Li :dxx 0.5773 0.9246 0.3668 0.5020 7 Li :dyy 0.5773 0.9246 0.3668 0.5020 8 Li :dzz -0.7986 1.2594 -0.0346 -0.1117 9 H :s -0.1704 -0.4571 2.4125 -0.0616 10 H :s 4.1833 -0.2905 -2.2079 2.2296 11 H :pz -0.0087 0.0196 -0.0324 -1.1987 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :px 0.0768 -1.2697 0.1525 -0.2153 2 Li :px 0.9483 0.8628 -0.0526 0.0641 3 Li :dxz -0.0523 0.1180 0.9939 -0.3110 4 H :px 0.0080 -0.0105 -0.0061 1.0631 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :py 0.0768 -1.2697 0.1525 -0.2153 2 Li :py 0.9483 0.8628 -0.0526 0.0641 3 Li :dyz -0.0523 0.1180 0.9939 -0.3110 4 H :py 0.0080 -0.0105 -0.0061 1.0631 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 17:21:44 2019 Host name : nazare079.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -2.4459 In total frozen-core per symmetry-class: 1 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 9 Number of t2 amplitudes : 66 Total number of amplitudes in ccsd : 75 Iter. 1: Coupled cluster MP2 energy : -8.0056426879503384 Iter. 1: Coupled cluster CC2 energy : -8.0056408533120305 Iter. 2: Coupled cluster CC2 energy : -8.0057553442883993 Iter. 3: Coupled cluster CC2 energy : -8.0057686460841584 Iter. 4: Coupled cluster CC2 energy : -8.0057661182384017 Iter. 5: Coupled cluster CC2 energy : -8.0057662945470316 Iter. 6: Coupled cluster CC2 energy : -8.0057663007836428 CC2 energy converged to within 0.10D-07 is -8.005766300784 Final 2-norm of the CC vector function: 7.50281949D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9827966738 Total MP2 energy: -8.0056426880 Total CC2 energy: -8.0057663008 +--------------------------------------------+ ! 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: 75 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1409331158 3.8349851617 2 0.2499426498 6.8012854754 3 0.2841254953 7.7314480161 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.864833184992106 @@ 1 2 -7.755823650936868 @@ 1 3 -7.721640805495595 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0433 % Double Excitation Contribution : 3.9567 % ||T1||/||T2|| : 4.9268 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.939928 | | 1 1 | 3 1 | 3 | | 0.242182 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.097633 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.123730 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.079041 | | 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | 0.064151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.196003 Printed all double excitations greater than 0.039783 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8013 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2789 % Double Excitation Contribution : 2.7211 % ||T1||/||T2|| : 5.9791 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.968494 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.051896 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.118428 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.037642 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.051029 | | 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | 0.056484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.197260 Printed all double excitations greater than 0.032991 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7435 % Double Excitation Contribution : 4.2565 % ||T1||/||T2|| : 4.7428 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.257142 | | 1 1 | 3 1 | 3 | | 0.932568 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.107971 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.118798 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.083135 | | 1 1 1 1 | 8 3 1 1 | 8 3 | 31 | 0.069985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.195697 Printed all double excitations greater than 0.041262 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 141 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1208389059 3.2881938965 2 0.2165826115 5.8935126559 3 0.2844853840 7.7412410866 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.884927394864714 @@ 1 2 -7.789183689240415 @@ 1 3 -7.721280916765304 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4981 % Double Excitation Contribution (+/-): 0.0000 % / 0.5019 % ||T1||/||T2|| : 14.0792 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.897725 | | 1 1 | 2 1 | 2 | | -0.336834 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041437 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037384 | | 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.033168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.199497 Printed all double excitations greater than 0.014170 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3968 % Double Excitation Contribution (+/-): 0.0000 % / 0.6032 % ||T1||/||T2|| : 12.8369 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.311298 | | 1 1 | 2 1 | 2 | | 0.899640 | | 1 1 | 3 1 | 3 | | 0.238721 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.057131 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.019162 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.023103 | | 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | 0.032804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.199396 Printed all double excitations greater than 0.015533 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7412 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0127 % Double Excitation Contribution (+/-): 0.0000 % / 0.9873 % ||T1||/||T2|| : 10.0143 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.265788 | | 1 1 | 3 1 | 3 | | 0.944397 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.037193 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.040636 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.056387 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.042298 | | 1 1 1 1 | 8 3 1 1 | 8 3 | (-) 31 | 0.034721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.199010 Printed all double excitations greater than 0.019873 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 44 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 5 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1780634726 4.8453535657 2 0.2833527764 7.7104212666 3 0.4495327957 12.2324096176 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.827702828220939 @@ 2 2 -7.722413524345695 @@ 2 3 -7.556233505127718 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3533 % Double Excitation Contribution : 4.6467 % ||T1||/||T2|| : 4.5300 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.912822 | | 2 1 | 2 1 | 2 | | -0.342585 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.100833 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.124867 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.086914 | | 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.067863 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.048473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.195298 Printed all double excitations greater than 0.043112 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8871 % Double Excitation Contribution : 4.1129 % ||T1||/||T2|| : 4.8284 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.345398 | | 2 1 | 2 1 | 2 | | 0.914895 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.067307 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.088046 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.097196 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.096572 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.069861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.195844 Printed all double excitations greater than 0.040561 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2324 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7314 % Double Excitation Contribution : 3.2686 % ||T1||/||T2|| : 5.4401 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.981325 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.051580 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.045327 | | 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.062792 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.085312 | | 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.080315 | | 2 1 1 1 | 2 7 1 1 | 2 7 | 26 | 0.077317 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.196704 Printed all double excitations greater than 0.036158 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 84 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 45 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1604450265 4.3659312614 2 0.2729448360 7.4272068014 3 0.4033038712 10.9744565926 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.845321274257316 @@ 2 2 -7.732821464751711 @@ 2 3 -7.602462429584514 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4093 % Double Excitation Contribution (+/-): 0.0000 % / 0.5907 % ||T1||/||T2|| : 12.9722 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.868951 | | 2 1 | 2 1 | 2 | | -0.450011 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031587 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046378 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030363 | | 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.030618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.199408 Printed all double excitations greater than 0.015372 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 : 99.1586 % Double Excitation Contribution (+/-): 0.0000 % / 0.8414 % ||T1||/||T2|| : 10.8561 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.473552 | | 2 1 | 2 1 | 2 | | 0.856240 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.027330 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.038999 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.022847 | | 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.019918 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.033598 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.044684 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.030526 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.028712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.199157 Printed all double excitations greater than 0.018345 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3689 % Double Excitation Contribution (+/-): 0.0000 % / 0.6311 % ||T1||/||T2|| : 12.5479 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | -0.244471 | | 2 1 | 3 1 | 3 | | -0.962169 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.021572 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.019284 | | 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.035785 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.040594 | | 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.031143 | | 2 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | 0.025876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.199368 Printed all double excitations greater than 0.015889 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 44 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 5 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1780634726 4.8453535657 2 0.2833527764 7.7104212666 3 0.4495327957 12.2324096176 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.827702828220938 @@ 3 2 -7.722413524345695 @@ 3 3 -7.556233505127719 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3533 % Double Excitation Contribution : 4.6467 % ||T1||/||T2|| : 4.5300 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.912822 | | 3 1 | 2 1 | 2 | | -0.342585 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.100833 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.124867 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.086914 | | 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.067863 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.048473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.195298 Printed all double excitations greater than 0.043112 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8871 % Double Excitation Contribution : 4.1129 % ||T1||/||T2|| : 4.8284 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.345398 | | 3 1 | 2 1 | 2 | | 0.914895 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.067307 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.088046 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.097196 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.096572 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.069861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.195844 Printed all double excitations greater than 0.040561 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2324 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7314 % Double Excitation Contribution : 3.2686 % ||T1||/||T2|| : 5.4401 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.981325 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.051580 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.045327 | | 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.062792 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.085312 | | 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.080315 | | 3 1 1 1 | 2 7 1 1 | 2 7 | 26 | 0.077317 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.196704 Printed all double excitations greater than 0.036158 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 84 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 45 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1604450265 4.3659312614 2 0.2729448360 7.4272068014 3 0.4033038712 10.9744565926 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.845321274257318 @@ 3 2 -7.732821464751710 @@ 3 3 -7.602462429584513 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4093 % Double Excitation Contribution (+/-): 0.0000 % / 0.5907 % ||T1||/||T2|| : 12.9722 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.868951 | | 3 1 | 2 1 | 2 | | -0.450011 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031587 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046378 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030363 | | 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.030618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.199408 Printed all double excitations greater than 0.015372 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 : 99.1586 % Double Excitation Contribution (+/-): 0.0000 % / 0.8414 % ||T1||/||T2|| : 10.8561 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.473552 | | 3 1 | 2 1 | 2 | | 0.856240 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.027330 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.038999 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.022847 | | 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.019918 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.033598 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.044684 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.030526 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.028712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.199157 Printed all double excitations greater than 0.018345 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3689 % Double Excitation Contribution (+/-): 0.0000 % / 0.6311 % ||T1||/||T2|| : 12.5479 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | -0.244471 | | 3 1 | 3 1 | 3 | | -0.962169 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.021572 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.019284 | | 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.035785 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.040594 | | 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.031143 | | 3 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | 0.025876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.199368 Printed all double excitations greater than 0.015889 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 26 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4365578054 11.8793421714 2 0.6947767445 18.9058369334 3 0.8307022503 22.6045580969 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.569208495428456 @@ 4 2 -7.310989556332123 @@ 4 3 -7.175064050488801 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1575 % Double Excitation Contribution : 4.8425 % ||T1||/||T2|| : 4.4329 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.975487 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.054494 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.044676 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.044676 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.052539 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.092041 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.104855 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.102935 | | 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | 0.069832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9981 Printed all single excitations greater than 0.975487 Printed all double excitations greater than 0.044012 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2547 % Double Excitation Contribution : 99.7453 % ||T1||/||T2|| : 0.0505 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.050471 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.998532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9998 Printed all single excitations greater than 0.050471 Printed all double excitations greater than 0.199745 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.6046 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 1 1 | 2 1 | 2 | 0.707126 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.707087 | +=============================================================================+ 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: 51 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 27 Start vector guessed from diagonal ... selected element no. 28 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4355349040 11.8515076084 2 0.6940496782 18.8860524538 3 0.8307022401 22.6045578184 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.570231396828281 @@ 4 2 -7.311716622602947 @@ 4 3 -7.175064060720747 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3493 % Double Excitation Contribution (+/-): 0.0000 % / 0.6507 % ||T1||/||T2|| : 12.3568 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.996741 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.036801 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.047373 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.038891 | | 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | -0.034921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9999 Printed all single excitations greater than 0.199348 Printed all double excitations greater than 0.016133 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8861 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 1 1 | 1 1 | (-) 1 | 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 : 22.6046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0003 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 1 1 | 2 1 | (-) 2 | 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 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 9 Number of t2 amplitudes : 66 Total number of amplitudes in ccsd : 75 Iter. 1: Coupled cluster RSTAR energy : -8.0057663007836428 Iter. 1: Coupled cluster CCSD energy : -8.0114711812249002 Iter. 2: Coupled cluster CCSD energy : -8.0138373615467131 Iter. 3: Coupled cluster CCSD energy : -8.0139761375269192 Iter. 4: Coupled cluster CCSD energy : -8.0140527615661785 Iter. 5: Coupled cluster CCSD energy : -8.0140436400936554 Iter. 6: Coupled cluster CCSD energy : -8.0140427660286484 Iter. 7: Coupled cluster CCSD energy : -8.0140452538495577 Iter. 8: Coupled cluster CCSD energy : -8.0140458412701658 Iter. 9: Coupled cluster CCSD energy : -8.0140457903974553 Iter. 10: Coupled cluster CCSD energy : -8.0140457730285739 Iter. 11: Coupled cluster CCSD energy : -8.0140457776881444 CCSD energy converged to within 0.10D-07 is -8.014045777688 Final 2-norm of the CC vector function: 3.96353060D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9827966738 Total RSTAR energy: -8.0057663008 Total CCSD energy: -8.0140457777 +--------------------------------------------+ ! 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: 75 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 0.1315175477 3.5787745199 2 0.2406301352 6.5478790619 3 0.2771167009 7.5407290195 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.882528230021238 @@ 1 2 -7.773415642470130 @@ 1 3 -7.736929076775773 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7373 % Double Excitation Contribution : 9.2627 % ||T1||/||T2|| : 3.1299 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.909749 | | 1 1 | 3 1 | 3 | | 0.241318 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.121233 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.181926 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.139381 | | 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | 0.125929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.190512 Printed all double excitations greater than 0.060869 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8481 % Double Excitation Contribution : 7.1519 % ||T1||/||T2|| : 3.6031 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.940830 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.093219 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.171420 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.104776 | | 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | 0.117896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.192715 Printed all double excitations greater than 0.053486 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5407 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3674 % Double Excitation Contribution : 8.6326 % ||T1||/||T2|| : 3.2533 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.265518 | | 1 1 | 3 1 | 3 | | 0.905002 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.124271 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.164041 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.136425 | | 1 1 1 1 | 8 3 1 1 | 8 3 | 31 | 0.130721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.191173 Printed all double excitations greater than 0.058762 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 141 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 0.1178410344 3.2066176619 2 0.2136333667 5.8132596201 3 0.2767804253 7.5315784941 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.896204743320464 @@ 1 2 -7.800412411032728 @@ 1 3 -7.737265352407311 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7335 % Double Excitation Contribution (+/-): 0.0000 % / 1.2665 % ||T1||/||T2|| : 8.8295 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.905337 | | 1 1 | 2 1 | 2 | | -0.305978 | | 1 1 | 3 1 | 3 | | 0.207344 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.061009 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.057738 | | 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.060767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.198730 Printed all double excitations greater than 0.022507 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5382 % Double Excitation Contribution (+/-): 0.0000 % / 1.4618 % ||T1||/||T2|| : 8.2102 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.254388 | | 1 1 | 2 1 | 2 | | 0.913891 | | 1 1 | 3 1 | 3 | | 0.235901 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.080591 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.026449 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.044250 | | 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | 0.055083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198533 Printed all double excitations greater than 0.024181 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6967 % Double Excitation Contribution (+/-): 0.0000 % / 2.3033 % ||T1||/||T2|| : 6.5128 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.275302 | | 1 1 | 3 1 | 3 | | 0.933486 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.039621 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.060565 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.083186 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.069416 | | 1 1 1 1 | 8 3 1 1 | 8 3 | (-) 31 | 0.066774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.197683 Printed all double excitations greater than 0.030353 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 44 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 0.1686727514 4.5898190429 2 0.2744985479 7.4694854511 3 0.4393863819 11.9563116547 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.845373026330461 @@ 2 2 -7.739547229820530 @@ 2 3 -7.574659395779797 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2290 % Double Excitation Contribution : 9.7710 % ||T1||/||T2|| : 3.0388 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.879846 | | 2 1 | 2 1 | 2 | | -0.352899 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.124023 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.167504 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.132477 | | 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.128696 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.066298 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.072500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.189978 Printed all double excitations greater than 0.062517 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8699 % Double Excitation Contribution : 9.1301 % ||T1||/||T2|| : 3.1548 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.364444 | | 2 1 | 2 1 | 2 | | 0.879228 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076557 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.124625 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.149573 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.148700 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.128925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.190651 Printed all double excitations greater than 0.060432 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2459 % Double Excitation Contribution : 8.7541 % ||T1||/||T2|| : 3.2285 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.951453 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.111700 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.162083 | | 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.149598 | | 2 1 1 1 | 2 7 1 1 | 2 7 | 26 | 0.145587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.191045 Printed all double excitations greater than 0.059174 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 84 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 0.1545992864 4.2068605820 2 0.2661022196 7.2410097356 3 0.3967914043 10.7972433548 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.859446491243242 @@ 2 2 -7.747943558125940 @@ 2 3 -7.617254373342979 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1942 % Double Excitation Contribution (+/-): 0.0000 % / 1.8058 % ||T1||/||T2|| : 7.3741 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.866508 | | 2 1 | 2 1 | 2 | | -0.446224 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.051904 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.073026 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.055816 | | 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.058245 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030216 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.028826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198186 Printed all double excitations greater than 0.026876 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8919 % Double Excitation Contribution (+/-): 0.0000 % / 2.1081 % ||T1||/||T2|| : 6.8143 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.465351 | | 2 1 | 2 1 | 2 | | 0.856178 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031783 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046821 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.033233 | | 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.036442 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.053851 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.073140 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.057298 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.056172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.197881 Printed all double excitations greater than 0.029039 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0988 % Double Excitation Contribution (+/-): 0.0000 % / 1.9012 % ||T1||/||T2|| : 7.1832 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | -0.214845 | | 2 1 | 3 1 | 3 | | -0.963500 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031049 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.029781 | | 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.062404 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.072643 | | 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.056279 | | 2 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | 0.050839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.198090 Printed all double excitations greater than 0.027577 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 44 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 0.1686727514 4.5898190429 2 0.2744985479 7.4694854511 3 0.4393863819 11.9563116547 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.845373026330461 @@ 3 2 -7.739547229820530 @@ 3 3 -7.574659395779797 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2290 % Double Excitation Contribution : 9.7710 % ||T1||/||T2|| : 3.0388 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.879846 | | 3 1 | 2 1 | 2 | | -0.352899 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.124023 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.167504 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.132477 | | 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.128696 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.066298 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.072500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.189978 Printed all double excitations greater than 0.062517 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8699 % Double Excitation Contribution : 9.1301 % ||T1||/||T2|| : 3.1548 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.364444 | | 3 1 | 2 1 | 2 | | 0.879228 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076557 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.124625 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.149573 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.148700 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.128925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.190651 Printed all double excitations greater than 0.060432 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2459 % Double Excitation Contribution : 8.7541 % ||T1||/||T2|| : 3.2285 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.951453 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.111700 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.162083 | | 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.149598 | | 3 1 1 1 | 2 7 1 1 | 2 7 | 26 | 0.145587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.191045 Printed all double excitations greater than 0.059174 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 84 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 0.1545992864 4.2068605820 2 0.2661022196 7.2410097356 3 0.3967914043 10.7972433548 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.859446491243242 @@ 3 2 -7.747943558125941 @@ 3 3 -7.617254373342980 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1942 % Double Excitation Contribution (+/-): 0.0000 % / 1.8058 % ||T1||/||T2|| : 7.3741 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.866508 | | 3 1 | 2 1 | 2 | | -0.446224 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.051904 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.073026 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.055816 | | 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.058245 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030216 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.028826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198186 Printed all double excitations greater than 0.026876 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8919 % Double Excitation Contribution (+/-): 0.0000 % / 2.1081 % ||T1||/||T2|| : 6.8143 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.465351 | | 3 1 | 2 1 | 2 | | 0.856178 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031783 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046821 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.033233 | | 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.036442 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.053851 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.073140 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.057298 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.056172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.197881 Printed all double excitations greater than 0.029039 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0988 % Double Excitation Contribution (+/-): 0.0000 % / 1.9012 % ||T1||/||T2|| : 7.1832 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | -0.214845 | | 3 1 | 3 1 | 3 | | -0.963500 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031049 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.029781 | | 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.062404 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.072643 | | 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.056279 | | 3 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | 0.050839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.198090 Printed all double excitations greater than 0.027577 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 26 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 0.4245991854 11.5539315682 2 0.5881178873 16.0035017922 3 0.6829321545 18.5835292456 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.589446592325018 @@ 4 2 -7.425927890382670 @@ 4 3 -7.331113623183686 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2171 % Double Excitation Contribution : 10.7829 % ||T1||/||T2|| : 2.8764 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.944548 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.122274 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.162137 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.140586 | | 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | 0.131859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.188910 Printed all double excitations greater than 0.065675 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7610 % Double Excitation Contribution : 99.2390 % ||T1||/||T2|| : 0.0876 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.087233 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.591838 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.428240 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.261595 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.428240 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.261595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9282 Printed all single excitations greater than 0.017447 Printed all double excitations greater than 0.199238 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5835 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 1 1 | 2 1 | 2 | 0.629852 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.305884 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.629848 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | 0.305888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 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: 51 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 0.4252883325 11.5726842159 2 0.5732352410 15.5985243844 3 0.6878695211 18.7178818261 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.588757445179075 @@ 4 2 -7.440810536728738 @@ 4 3 -7.326176256548028 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7817 % Double Excitation Contribution (+/-): 0.0000 % / 2.2183 % ||T1||/||T2|| : 6.6392 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.988846 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.064973 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.085469 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.073051 | | 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | -0.069133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9997 Printed all single excitations greater than 0.197769 Printed all double excitations greater than 0.029788 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5985 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 1 1 | 1 1 | (-) 1 | 0.586967 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.433869 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.278709 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.433887 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.232499 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.278678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 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 : 18.7179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1641 % Double Excitation Contribution (+/-): 0.0000 % / 99.8359 % ||T1||/||T2|| : 0.0405 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.040506 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.628144 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.302798 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.628195 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.302747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.008101 Printed all double excitations greater than 0.199836 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 9 Number of t2 amplitudes : 66 Total number of amplitudes in ccsd : 75 Iter. 1: Coupled cluster RSTAR energy : -8.0140457776881444 Iter. 1: Coupled cluster CC3 energy : -8.0140457829040663 CC3 energy converged to within 0.10D-07 is -8.014045782904 Final 2-norm of the CC vector function: 1.20822108D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9827966738 Total RSTAR energy: -8.0140457777 Total CC3 energy: -8.0140457829 +--------------------------------------------+ ! 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: 75 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= 0.277117 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1315175609 3.5787748806 2 0.2406301392 6.5478791699 3 0.2771167072 7.5407291895 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.882528221981064 @@ 1 2 -7.773415643718542 @@ 1 3 -7.736929075745297 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7373 % Double Excitation Contribution : 9.2627 % ||T1||/||T2|| : 3.1299 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.909749 | | 1 1 | 3 1 | 3 | | 0.241318 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.121233 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.181926 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.139381 | | 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | 0.125929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.190512 Printed all double excitations greater than 0.060869 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8481 % Double Excitation Contribution : 7.1519 % ||T1||/||T2|| : 3.6031 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.940830 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.093219 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.171420 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.104776 | | 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | 0.117896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.192715 Printed all double excitations greater than 0.053486 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5407 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3674 % Double Excitation Contribution : 8.6326 % ||T1||/||T2|| : 3.2533 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.265518 | | 1 1 | 3 1 | 3 | | 0.905002 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.124271 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.164041 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.136425 | | 1 1 1 1 | 8 3 1 1 | 8 3 | 31 | 0.130721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.191173 Printed all double excitations greater than 0.058762 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= 0.277117 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.131518 3.578775 2 0.240630 6.547879 3 0.277117 7.540729 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 -7.736929075745298 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7373 % Double Excitation Contribution : 9.2627 % ||T1||/||T2|| : 3.1299 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.909749 | | 1 1 | 3 1 | 3 | | 0.241318 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.121233 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.181926 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.139381 | | 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | 0.125929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.190512 Printed all double excitations greater than 0.060869 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8481 % Double Excitation Contribution : 7.1519 % ||T1||/||T2|| : 3.6031 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.940830 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.093219 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.171420 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.104776 | | 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | 0.117896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.192715 Printed all double excitations greater than 0.053486 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5407 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3674 % Double Excitation Contribution : 8.6326 % ||T1||/||T2|| : 3.2533 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.265518 | | 1 1 | 3 1 | 3 | | 0.905002 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.124271 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.164041 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.136425 | | 1 1 1 1 | 8 3 1 1 | 8 3 | 31 | 0.130721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.191173 Printed all double excitations greater than 0.058762 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= 0.240630 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.131518 3.578775 2 0.240630 6.547879 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 -7.773415643718542 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7373 % Double Excitation Contribution : 9.2627 % ||T1||/||T2|| : 3.1299 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.909749 | | 1 1 | 3 1 | 3 | | 0.241318 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.121233 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.181926 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.139381 | | 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | 0.125929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.190512 Printed all double excitations greater than 0.060869 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8481 % Double Excitation Contribution : 7.1519 % ||T1||/||T2|| : 3.6031 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.940830 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.093219 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.171420 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.104776 | | 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | 0.117896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.192715 Printed all double excitations greater than 0.053486 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.131518 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.131518 3.578775 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.882528221981064 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7373 % Double Excitation Contribution : 9.2627 % ||T1||/||T2|| : 3.1299 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.909749 | | 1 1 | 3 1 | 3 | | 0.241318 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.121233 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.181926 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.139381 | | 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | 0.125929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.190512 Printed all double excitations greater than 0.060869 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 141 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= 0.276780 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1178410361 3.2066177090 2 0.2136333776 5.8132599174 3 0.2767804337 7.5315787237 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.896204746806066 @@ 1 2 -7.800412405323395 @@ 1 3 -7.737265349185400 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7335 % Double Excitation Contribution (+/-): 0.0000 % / 1.2665 % ||T1||/||T2|| : 8.8295 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.905337 | | 1 1 | 2 1 | 2 | | -0.305978 | | 1 1 | 3 1 | 3 | | 0.207344 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.061009 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.057738 | | 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.060767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.198730 Printed all double excitations greater than 0.022507 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5382 % Double Excitation Contribution (+/-): 0.0000 % / 1.4618 % ||T1||/||T2|| : 8.2102 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.254388 | | 1 1 | 2 1 | 2 | | 0.913891 | | 1 1 | 3 1 | 3 | | 0.235901 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.080591 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.026449 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.044250 | | 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | 0.055083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198533 Printed all double excitations greater than 0.024181 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6967 % Double Excitation Contribution (+/-): 0.0000 % / 2.3033 % ||T1||/||T2|| : 6.5128 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.275302 | | 1 1 | 3 1 | 3 | | 0.933486 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.039621 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.060565 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.083186 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.069416 | | 1 1 1 1 | 8 3 1 1 | 8 3 | (-) 31 | 0.066774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.197683 Printed all double excitations greater than 0.030353 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= 0.276780 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117841 3.206618 2 0.213633 5.813260 3 0.276780 7.531579 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 -7.737265349185400 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7335 % Double Excitation Contribution (+/-): 0.0000 % / 1.2665 % ||T1||/||T2|| : 8.8295 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.905337 | | 1 1 | 2 1 | 2 | | -0.305978 | | 1 1 | 3 1 | 3 | | 0.207344 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.061009 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.057738 | | 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.060767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.198730 Printed all double excitations greater than 0.022507 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5382 % Double Excitation Contribution (+/-): 0.0000 % / 1.4618 % ||T1||/||T2|| : 8.2102 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.254388 | | 1 1 | 2 1 | 2 | | 0.913891 | | 1 1 | 3 1 | 3 | | 0.235901 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.080591 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.026449 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.044250 | | 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | 0.055083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198533 Printed all double excitations greater than 0.024181 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6967 % Double Excitation Contribution (+/-): 0.0000 % / 2.3033 % ||T1||/||T2|| : 6.5128 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.275302 | | 1 1 | 3 1 | 3 | | 0.933486 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.039621 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.060565 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.083186 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.069416 | | 1 1 1 1 | 8 3 1 1 | 8 3 | (-) 31 | 0.066774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.197683 Printed all double excitations greater than 0.030353 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= 0.213633 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117841 3.206618 2 0.213633 5.813260 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -7.800412405323395 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7335 % Double Excitation Contribution (+/-): 0.0000 % / 1.2665 % ||T1||/||T2|| : 8.8295 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.905337 | | 1 1 | 2 1 | 2 | | -0.305978 | | 1 1 | 3 1 | 3 | | 0.207344 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.061009 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.057738 | | 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.060767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.198730 Printed all double excitations greater than 0.022507 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5382 % Double Excitation Contribution (+/-): 0.0000 % / 1.4618 % ||T1||/||T2|| : 8.2102 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.254388 | | 1 1 | 2 1 | 2 | | 0.913891 | | 1 1 | 3 1 | 3 | | 0.235901 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.080591 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.026449 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.044250 | | 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | 0.055083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198533 Printed all double excitations greater than 0.024181 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.117841 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117841 3.206618 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.896204746806066 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7335 % Double Excitation Contribution (+/-): 0.0000 % / 1.2665 % ||T1||/||T2|| : 8.8295 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.905337 | | 1 1 | 2 1 | 2 | | -0.305978 | | 1 1 | 3 1 | 3 | | 0.207344 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.061009 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.057738 | | 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.060767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.198730 Printed all double excitations greater than 0.022507 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 44 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= 0.439386 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1686727574 4.5898192082 2 0.2744985540 7.4694856183 3 0.4393863878 11.9563118148 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.845373025474761 @@ 2 2 -7.739547228893138 @@ 2 3 -7.574659395114562 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2290 % Double Excitation Contribution : 9.7710 % ||T1||/||T2|| : 3.0388 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.879846 | | 2 1 | 2 1 | 2 | | -0.352899 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.124023 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.167504 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.132477 | | 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.128696 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.066298 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.072500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.189978 Printed all double excitations greater than 0.062517 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8699 % Double Excitation Contribution : 9.1301 % ||T1||/||T2|| : 3.1548 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.364444 | | 2 1 | 2 1 | 2 | | 0.879228 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076557 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.124625 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.149573 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.148700 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.128925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.190651 Printed all double excitations greater than 0.060432 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2459 % Double Excitation Contribution : 8.7541 % ||T1||/||T2|| : 3.2285 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.951453 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.111700 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.162083 | | 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.149598 | | 2 1 1 1 | 2 7 1 1 | 2 7 | 26 | 0.145587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.191045 Printed all double excitations greater than 0.059174 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= 0.439386 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.168673 4.589819 2 0.274499 7.469486 3 0.439386 11.956312 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 -7.574659395114562 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2290 % Double Excitation Contribution : 9.7710 % ||T1||/||T2|| : 3.0388 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.879846 | | 2 1 | 2 1 | 2 | | -0.352899 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.124023 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.167504 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.132477 | | 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.128696 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.066298 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.072500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.189978 Printed all double excitations greater than 0.062517 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8699 % Double Excitation Contribution : 9.1301 % ||T1||/||T2|| : 3.1548 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.364444 | | 2 1 | 2 1 | 2 | | 0.879228 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076557 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.124625 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.149573 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.148700 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.128925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.190651 Printed all double excitations greater than 0.060432 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2459 % Double Excitation Contribution : 8.7541 % ||T1||/||T2|| : 3.2285 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.951453 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.111700 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.162083 | | 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.149598 | | 2 1 1 1 | 2 7 1 1 | 2 7 | 26 | 0.145587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.191045 Printed all double excitations greater than 0.059174 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= 0.274499 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.168673 4.589819 2 0.274499 7.469486 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.739547228893138 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2290 % Double Excitation Contribution : 9.7710 % ||T1||/||T2|| : 3.0388 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.879846 | | 2 1 | 2 1 | 2 | | -0.352899 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.124023 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.167504 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.132477 | | 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.128696 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.066298 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.072500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.189978 Printed all double excitations greater than 0.062517 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8699 % Double Excitation Contribution : 9.1301 % ||T1||/||T2|| : 3.1548 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.364444 | | 2 1 | 2 1 | 2 | | 0.879228 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076557 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.124625 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.149573 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.148700 | | 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.128925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.190651 Printed all double excitations greater than 0.060432 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.168673 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.168673 4.589819 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.845373025474761 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2290 % Double Excitation Contribution : 9.7710 % ||T1||/||T2|| : 3.0388 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.879846 | | 2 1 | 2 1 | 2 | | -0.352899 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.124023 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.167504 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.132477 | | 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.128696 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.066298 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.072500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.189978 Printed all double excitations greater than 0.062517 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 84 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= 0.396791 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1545992940 4.2068607880 2 0.2661022275 7.2410099523 3 0.3967914131 10.7972435925 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.859446488891622 @@ 2 2 -7.747943555378113 @@ 2 3 -7.617254369824115 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1942 % Double Excitation Contribution (+/-): 0.0000 % / 1.8058 % ||T1||/||T2|| : 7.3741 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.866508 | | 2 1 | 2 1 | 2 | | -0.446224 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.051904 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.073026 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.055816 | | 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.058245 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030216 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.028826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198186 Printed all double excitations greater than 0.026876 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8919 % Double Excitation Contribution (+/-): 0.0000 % / 2.1081 % ||T1||/||T2|| : 6.8143 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.465351 | | 2 1 | 2 1 | 2 | | 0.856178 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031783 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046821 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.033233 | | 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.036442 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.053851 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.073140 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.057298 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.056172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.197881 Printed all double excitations greater than 0.029039 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0988 % Double Excitation Contribution (+/-): 0.0000 % / 1.9012 % ||T1||/||T2|| : 7.1832 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | -0.214845 | | 2 1 | 3 1 | 3 | | -0.963500 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031049 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.029781 | | 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.062404 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.072643 | | 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.056279 | | 2 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | 0.050839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.198090 Printed all double excitations greater than 0.027577 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= 0.396791 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154599 4.206861 2 0.266102 7.241010 3 0.396791 10.797244 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 -7.617254369824115 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1942 % Double Excitation Contribution (+/-): 0.0000 % / 1.8058 % ||T1||/||T2|| : 7.3741 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.866508 | | 2 1 | 2 1 | 2 | | -0.446224 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.051904 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.073026 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.055816 | | 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.058245 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030216 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.028826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198186 Printed all double excitations greater than 0.026876 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8919 % Double Excitation Contribution (+/-): 0.0000 % / 2.1081 % ||T1||/||T2|| : 6.8143 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.465351 | | 2 1 | 2 1 | 2 | | 0.856178 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031783 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046821 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.033233 | | 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.036442 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.053851 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.073140 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.057298 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.056172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.197881 Printed all double excitations greater than 0.029039 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0988 % Double Excitation Contribution (+/-): 0.0000 % / 1.9012 % ||T1||/||T2|| : 7.1832 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | -0.214845 | | 2 1 | 3 1 | 3 | | -0.963500 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031049 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.029781 | | 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.062404 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.072643 | | 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.056279 | | 2 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | 0.050839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.198090 Printed all double excitations greater than 0.027577 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= 0.266102 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154599 4.206861 2 0.266102 7.241010 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.747943555378113 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1942 % Double Excitation Contribution (+/-): 0.0000 % / 1.8058 % ||T1||/||T2|| : 7.3741 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.866508 | | 2 1 | 2 1 | 2 | | -0.446224 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.051904 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.073026 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.055816 | | 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.058245 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030216 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.028826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198186 Printed all double excitations greater than 0.026876 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8919 % Double Excitation Contribution (+/-): 0.0000 % / 2.1081 % ||T1||/||T2|| : 6.8143 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.465351 | | 2 1 | 2 1 | 2 | | 0.856178 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031783 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046821 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.033233 | | 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.036442 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.053851 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.073140 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.057298 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.056172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.197881 Printed all double excitations greater than 0.029039 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.154599 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154599 4.206861 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.859446488891622 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1942 % Double Excitation Contribution (+/-): 0.0000 % / 1.8058 % ||T1||/||T2|| : 7.3741 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.866508 | | 2 1 | 2 1 | 2 | | -0.446224 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.051904 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.073026 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.055816 | | 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.058245 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030216 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.028826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198186 Printed all double excitations greater than 0.026876 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 44 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= 0.439386 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1686727574 4.5898192082 2 0.2744985540 7.4694856183 3 0.4393863878 11.9563118148 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.845373025474761 @@ 3 2 -7.739547228893138 @@ 3 3 -7.574659395114563 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2290 % Double Excitation Contribution : 9.7710 % ||T1||/||T2|| : 3.0388 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.879846 | | 3 1 | 2 1 | 2 | | -0.352899 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.124023 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.167504 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.132477 | | 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.128696 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.066298 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.072500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.189978 Printed all double excitations greater than 0.062517 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8699 % Double Excitation Contribution : 9.1301 % ||T1||/||T2|| : 3.1548 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.364444 | | 3 1 | 2 1 | 2 | | 0.879228 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076557 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.124625 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.149573 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.148700 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.128925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.190651 Printed all double excitations greater than 0.060432 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2459 % Double Excitation Contribution : 8.7541 % ||T1||/||T2|| : 3.2285 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.951453 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.111700 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.162083 | | 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.149598 | | 3 1 1 1 | 2 7 1 1 | 2 7 | 26 | 0.145587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.191045 Printed all double excitations greater than 0.059174 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= 0.439386 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.168673 4.589819 2 0.274499 7.469486 3 0.439386 11.956312 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 -7.574659395114562 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2290 % Double Excitation Contribution : 9.7710 % ||T1||/||T2|| : 3.0388 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.879846 | | 3 1 | 2 1 | 2 | | -0.352899 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.124023 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.167504 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.132477 | | 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.128696 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.066298 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.072500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.189978 Printed all double excitations greater than 0.062517 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8699 % Double Excitation Contribution : 9.1301 % ||T1||/||T2|| : 3.1548 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.364444 | | 3 1 | 2 1 | 2 | | 0.879228 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076557 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.124625 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.149573 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.148700 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.128925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.190651 Printed all double excitations greater than 0.060432 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2459 % Double Excitation Contribution : 8.7541 % ||T1||/||T2|| : 3.2285 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.951453 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.111700 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.162083 | | 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.149598 | | 3 1 1 1 | 2 7 1 1 | 2 7 | 26 | 0.145587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.191045 Printed all double excitations greater than 0.059174 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= 0.274499 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.168673 4.589819 2 0.274499 7.469486 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.739547228893138 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2290 % Double Excitation Contribution : 9.7710 % ||T1||/||T2|| : 3.0388 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.879846 | | 3 1 | 2 1 | 2 | | -0.352899 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.124023 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.167504 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.132477 | | 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.128696 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.066298 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.072500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.189978 Printed all double excitations greater than 0.062517 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8699 % Double Excitation Contribution : 9.1301 % ||T1||/||T2|| : 3.1548 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.364444 | | 3 1 | 2 1 | 2 | | 0.879228 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076557 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.124625 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.149573 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.148700 | | 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.128925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.190651 Printed all double excitations greater than 0.060432 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.168673 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.168673 4.589819 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.845373025474761 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2290 % Double Excitation Contribution : 9.7710 % ||T1||/||T2|| : 3.0388 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.879846 | | 3 1 | 2 1 | 2 | | -0.352899 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.124023 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.167504 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.132477 | | 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.128696 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.066298 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.072500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.189978 Printed all double excitations greater than 0.062517 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 84 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= 0.396791 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1545992940 4.2068607880 2 0.2661022275 7.2410099523 3 0.3967914131 10.7972435925 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.859446488891622 @@ 3 2 -7.747943555378113 @@ 3 3 -7.617254369824116 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1942 % Double Excitation Contribution (+/-): 0.0000 % / 1.8058 % ||T1||/||T2|| : 7.3741 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.866508 | | 3 1 | 2 1 | 2 | | -0.446224 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.051904 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.073026 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.055816 | | 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.058245 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030216 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.028826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198186 Printed all double excitations greater than 0.026876 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8919 % Double Excitation Contribution (+/-): 0.0000 % / 2.1081 % ||T1||/||T2|| : 6.8143 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.465351 | | 3 1 | 2 1 | 2 | | 0.856178 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031783 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046821 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.033233 | | 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.036442 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.053851 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.073140 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.057298 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.056172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.197881 Printed all double excitations greater than 0.029039 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0988 % Double Excitation Contribution (+/-): 0.0000 % / 1.9012 % ||T1||/||T2|| : 7.1832 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | -0.214845 | | 3 1 | 3 1 | 3 | | -0.963500 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031049 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.029781 | | 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.062404 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.072643 | | 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.056279 | | 3 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | 0.050839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.198090 Printed all double excitations greater than 0.027577 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= 0.396791 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154599 4.206861 2 0.266102 7.241010 3 0.396791 10.797244 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 -7.617254369824116 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1942 % Double Excitation Contribution (+/-): 0.0000 % / 1.8058 % ||T1||/||T2|| : 7.3741 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.866508 | | 3 1 | 2 1 | 2 | | -0.446224 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.051904 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.073026 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.055816 | | 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.058245 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030216 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.028826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198186 Printed all double excitations greater than 0.026876 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8919 % Double Excitation Contribution (+/-): 0.0000 % / 2.1081 % ||T1||/||T2|| : 6.8143 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.465351 | | 3 1 | 2 1 | 2 | | 0.856178 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031783 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046821 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.033233 | | 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.036442 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.053851 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.073140 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.057298 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.056172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.197881 Printed all double excitations greater than 0.029039 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0988 % Double Excitation Contribution (+/-): 0.0000 % / 1.9012 % ||T1||/||T2|| : 7.1832 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | -0.214845 | | 3 1 | 3 1 | 3 | | -0.963500 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031049 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.029781 | | 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.062404 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.072643 | | 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.056279 | | 3 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | 0.050839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.198090 Printed all double excitations greater than 0.027577 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= 0.266102 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154599 4.206861 2 0.266102 7.241010 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.747943555378113 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1942 % Double Excitation Contribution (+/-): 0.0000 % / 1.8058 % ||T1||/||T2|| : 7.3741 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.866508 | | 3 1 | 2 1 | 2 | | -0.446224 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.051904 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.073026 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.055816 | | 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.058245 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030216 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.028826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198186 Printed all double excitations greater than 0.026876 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8919 % Double Excitation Contribution (+/-): 0.0000 % / 2.1081 % ||T1||/||T2|| : 6.8143 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.465351 | | 3 1 | 2 1 | 2 | | 0.856178 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031783 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046821 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.033233 | | 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.036442 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.053851 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.073140 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.057298 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.056172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.197881 Printed all double excitations greater than 0.029039 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.154599 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154599 4.206861 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.859446488891622 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1942 % Double Excitation Contribution (+/-): 0.0000 % / 1.8058 % ||T1||/||T2|| : 7.3741 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.866508 | | 3 1 | 2 1 | 2 | | -0.446224 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.051904 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.073026 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.055816 | | 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.058245 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030216 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.028826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198186 Printed all double excitations greater than 0.026876 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 26 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= 0.682932 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4245991913 11.5539317295 2 0.5881178927 16.0035019383 3 0.6829321597 18.5835293875 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.589446591610498 @@ 4 2 -7.425927890228476 @@ 4 3 -7.331113623183696 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2171 % Double Excitation Contribution : 10.7829 % ||T1||/||T2|| : 2.8764 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.944548 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.122274 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.162137 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.140586 | | 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | 0.131859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.944548 Printed all double excitations greater than 0.065675 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7610 % Double Excitation Contribution : 99.2390 % ||T1||/||T2|| : 0.0876 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.087233 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.591838 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.428240 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.261595 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.428240 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.261595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9282 Printed all single excitations greater than 0.017447 Printed all double excitations greater than 0.199238 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5835 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 1 1 | 2 1 | 2 | 0.629852 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.305884 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.629848 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | 0.305888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 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= 0.682932 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.424599 11.553932 2 0.588118 16.003502 3 0.682932 18.583529 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.331113623183696 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2171 % Double Excitation Contribution : 10.7829 % ||T1||/||T2|| : 2.8764 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.944548 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.122274 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.162137 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.140586 | | 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | 0.131859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.944548 Printed all double excitations greater than 0.065675 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7610 % Double Excitation Contribution : 99.2390 % ||T1||/||T2|| : 0.0876 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.087233 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.591838 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.428240 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.261595 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.428240 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.261595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9282 Printed all single excitations greater than 0.017447 Printed all double excitations greater than 0.199238 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5835 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 1 1 | 2 1 | 2 | 0.629852 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.305884 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.629848 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | 0.305888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 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= 0.588118 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.424599 11.553932 2 0.588118 16.003502 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.425927890228477 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2171 % Double Excitation Contribution : 10.7829 % ||T1||/||T2|| : 2.8764 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.944548 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.122274 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.162137 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.140586 | | 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | 0.131859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.944548 Printed all double excitations greater than 0.065675 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7610 % Double Excitation Contribution : 99.2390 % ||T1||/||T2|| : 0.0876 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.087233 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.591838 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.428240 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.261595 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.428240 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.261595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9282 Printed all single excitations greater than 0.087233 Printed all double excitations greater than 0.199238 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.424599 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.424599 11.553932 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.589446591610497 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2171 % Double Excitation Contribution : 10.7829 % ||T1||/||T2|| : 2.8764 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.944548 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.122274 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.162137 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.140586 | | 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | 0.131859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.944548 Printed all double excitations greater than 0.065675 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 51 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= 0.687870 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4252883409 11.5726844438 2 0.5732352462 15.5985245264 3 0.6878695264 18.7178819681 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.588757442022247 @@ 4 2 -7.440810536728748 @@ 4 3 -7.326176256543830 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7817 % Double Excitation Contribution (+/-): 0.0000 % / 2.2183 % ||T1||/||T2|| : 6.6392 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.988846 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.064973 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.085469 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.073051 | | 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | -0.069133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9997 Printed all single excitations greater than 0.197769 Printed all double excitations greater than 0.029788 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5985 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 1 1 | 1 1 | (-) 1 | 0.586967 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.433869 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.278709 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.433887 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.232499 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.278678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 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 : 18.7179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1641 % Double Excitation Contribution (+/-): 0.0000 % / 99.8359 % ||T1||/||T2|| : 0.0405 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.040506 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.628144 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.302798 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.628195 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.302747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.040506 Printed all double excitations greater than 0.199836 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= 0.687870 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.425288 11.572684 2 0.573235 15.598525 3 0.687870 18.717882 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.326176256543831 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7817 % Double Excitation Contribution (+/-): 0.0000 % / 2.2183 % ||T1||/||T2|| : 6.6392 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.988846 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.064973 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.085469 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.073051 | | 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | -0.069133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9997 Printed all single excitations greater than 0.197769 Printed all double excitations greater than 0.029788 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5985 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 1 1 | 1 1 | (-) 1 | 0.586967 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.433869 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.278709 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.433887 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.232499 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.278678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 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 : 18.7179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1641 % Double Excitation Contribution (+/-): 0.0000 % / 99.8359 % ||T1||/||T2|| : 0.0405 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.040506 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.628144 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.302798 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.628195 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.302747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.008101 Printed all double excitations greater than 0.199836 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= 0.573235 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.425288 11.572684 2 0.573235 15.598525 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.440810536728749 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7817 % Double Excitation Contribution (+/-): 0.0000 % / 2.2183 % ||T1||/||T2|| : 6.6392 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.988846 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.064973 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.085469 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.073051 | | 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | -0.069133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9997 Printed all single excitations greater than 0.197769 Printed all double excitations greater than 0.029788 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5985 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 1 1 | 1 1 | (-) 1 | 0.586967 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.433869 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.278709 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.433887 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.232499 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.278678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 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= 0.425288 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.425288 11.572684 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.588757442022247 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7817 % Double Excitation Contribution (+/-): 0.0000 % / 2.2183 % ||T1||/||T2|| : 6.6392 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.988846 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.064973 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.085469 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.073051 | | 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | -0.069133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9997 Printed all single excitations greater than 0.197769 Printed all double excitations greater than 0.029788 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.9827966738 Total MP2 energy: -8.0056426880 Total CC2 energy: -8.0057663008 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1409331 | 3.83499 | 30931.243 | 96.04 | | ^1A1 | 2 | 0.2499426 | 6.80129 | 54856.070 | 97.28 | | ^1A1 | 3 | 0.2841255 | 7.73145 | 62358.338 | 95.74 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1208389 | 3.28819 | 26521.074 | 99.50 | | ^3A1 | 2 | 0.2165826 | 5.89351 | 47534.388 | 99.40 | | ^3A1 | 3 | 0.2844854 | 7.74124 | 62437.324 | 99.01 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1780635 | 4.84535 | 39080.415 | 95.35 | | ^1B1 | 2 | 0.2833528 | 7.71042 | 62188.746 | 95.89 | | ^1B1 | 3 | 0.4495328 | 12.23241 | 98661.044 | 96.73 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1604450 | 4.36593 | 35213.613 | 99.41 | | ^3B1 | 2 | 0.2729448 | 7.42721 | 59904.467 | 99.16 | | ^3B1 | 3 | 0.4033039 | 10.97446 | 88514.968 | 99.37 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1780635 | 4.84535 | 39080.415 | 95.35 | | ^1B2 | 2 | 0.2833528 | 7.71042 | 62188.746 | 95.89 | | ^1B2 | 3 | 0.4495328 | 12.23241 | 98661.044 | 96.73 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1604450 | 4.36593 | 35213.613 | 99.41 | | ^3B2 | 2 | 0.2729448 | 7.42721 | 59904.467 | 99.16 | | ^3B2 | 3 | 0.4033039 | 10.97446 | 88514.968 | 99.37 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4365578 | 11.87934 | 95813.363 | 95.16 | | ^1A2 | 2 | 0.6947767 | 18.90584 | 152485.868 | 0.25 | | ^1A2 | 3 | 0.8307023 | 22.60456 | 182318.068 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4355349 | 11.85151 | 95588.862 | 99.35 | | ^3A2 | 2 | 0.6940497 | 18.88605 | 152326.296 | 0.00 | | ^3A2 | 3 | 0.8307022 | 22.60456 | 182318.066 | 0.00 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8648331850 2 ^1A1 -7.7558236509 3 ^1A1 -7.7216408055 1 ^3A1 -7.8849273949 2 ^3A1 -7.7891836892 3 ^3A1 -7.7212809168 1 ^1B1 -7.8277028282 2 ^1B1 -7.7224135243 3 ^1B1 -7.5562335051 1 ^3B1 -7.8453212743 2 ^3B1 -7.7328214648 3 ^3B1 -7.6024624296 1 ^1B2 -7.8277028282 2 ^1B2 -7.7224135243 3 ^1B2 -7.5562335051 1 ^3B2 -7.8453212743 2 ^3B2 -7.7328214648 3 ^3B2 -7.6024624296 1 ^1A2 -7.5692084954 2 ^1A2 -7.3109895563 3 ^1A2 -7.1750640505 1 ^3A2 -7.5702313968 2 ^3A2 -7.3117166226 3 ^3A2 -7.1750640607 Total SCF energy: -7.9827966738 Total RSTAR energy: -8.0057663008 Total CCSD energy: -8.0140457777 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1315175 | 3.57877 | 28864.765 | 90.74 | | ^1A1 | 2 | 0.2406301 | 6.54788 | 52812.210 | 92.85 | | ^1A1 | 3 | 0.2771167 | 7.54073 | 60820.085 | 91.37 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1178410 | 3.20662 | 25863.117 | 98.73 | | ^3A1 | 2 | 0.2136334 | 5.81326 | 46887.104 | 98.54 | | ^3A1 | 3 | 0.2767804 | 7.53158 | 60746.281 | 97.70 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1686728 | 4.58982 | 37019.390 | 90.23 | | ^1B1 | 2 | 0.2744985 | 7.46949 | 60245.467 | 90.87 | | ^1B1 | 3 | 0.4393864 | 11.95631 | 96434.163 | 91.25 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1545993 | 4.20686 | 33930.621 | 98.19 | | ^3B1 | 2 | 0.2661022 | 7.24101 | 58402.686 | 97.89 | | ^3B1 | 3 | 0.3967914 | 10.79724 | 87085.646 | 98.10 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1686728 | 4.58982 | 37019.390 | 90.23 | | ^1B2 | 2 | 0.2744985 | 7.46949 | 60245.467 | 90.87 | | ^1B2 | 3 | 0.4393864 | 11.95631 | 96434.163 | 91.25 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1545993 | 4.20686 | 33930.621 | 98.19 | | ^3B2 | 2 | 0.2661022 | 7.24101 | 58402.686 | 97.89 | | ^3B2 | 3 | 0.3967914 | 10.79724 | 87085.646 | 98.10 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4245992 | 11.55393 | 93188.749 | 89.22 | | ^1A2 | 2 | 0.5881179 | 16.00350 | 129076.955 | 0.76 | | ^1A2 | 3 | 0.6829322 | 18.58353 | 149886.281 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4252883 | 11.57268 | 93339.999 | 97.78 | | ^3A2 | 2 | 0.5732352 | 15.59852 | 125810.592 | 0.00 | | ^3A2 | 3 | 0.6878695 | 18.71788 | 150969.908 | 0.16 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8825282300 2 ^1A1 -7.7734156425 3 ^1A1 -7.7369290768 1 ^3A1 -7.8962047433 2 ^3A1 -7.8004124110 3 ^3A1 -7.7372653524 1 ^1B1 -7.8453730263 2 ^1B1 -7.7395472298 3 ^1B1 -7.5746593958 1 ^3B1 -7.8594464912 2 ^3B1 -7.7479435581 3 ^3B1 -7.6172543733 1 ^1B2 -7.8453730263 2 ^1B2 -7.7395472298 3 ^1B2 -7.5746593958 1 ^3B2 -7.8594464912 2 ^3B2 -7.7479435581 3 ^3B2 -7.6172543733 1 ^1A2 -7.5894465923 2 ^1A2 -7.4259278904 3 ^1A2 -7.3311136232 1 ^3A2 -7.5887574452 2 ^3A2 -7.4408105367 3 ^3A2 -7.3261762565 Total SCF energy: -7.9827966738 Total RSTAR energy: -8.0140457777 Total CC3 energy: -8.0140457829 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1315176 | 3.57877 | 28864.768 | 90.74 | | ^1A1 | 2 | 0.2406301 | 6.54788 | 52812.211 | 92.85 | | ^1A1 | 3 | 0.2771167 | 7.54073 | 60820.087 | 91.37 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1178410 | 3.20662 | 25863.118 | 98.73 | | ^3A1 | 2 | 0.2136334 | 5.81326 | 46887.106 | 98.54 | | ^3A1 | 3 | 0.2767804 | 7.53158 | 60746.283 | 97.70 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1686728 | 4.58982 | 37019.391 | 90.23 | | ^1B1 | 2 | 0.2744986 | 7.46949 | 60245.468 | 90.87 | | ^1B1 | 3 | 0.4393864 | 11.95631 | 96434.165 | 91.25 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1545993 | 4.20686 | 33930.623 | 98.19 | | ^3B1 | 2 | 0.2661022 | 7.24101 | 58402.688 | 97.89 | | ^3B1 | 3 | 0.3967914 | 10.79724 | 87085.648 | 98.10 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1686728 | 4.58982 | 37019.391 | 90.23 | | ^1B2 | 2 | 0.2744986 | 7.46949 | 60245.468 | 90.87 | | ^1B2 | 3 | 0.4393864 | 11.95631 | 96434.165 | 91.25 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1545993 | 4.20686 | 33930.623 | 98.19 | | ^3B2 | 2 | 0.2661022 | 7.24101 | 58402.688 | 97.89 | | ^3B2 | 3 | 0.3967914 | 10.79724 | 87085.648 | 98.10 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4245992 | 11.55393 | 93188.750 | 89.22 | | ^1A2 | 2 | 0.5881179 | 16.00350 | 129076.957 | 0.76 | | ^1A2 | 3 | 0.6829322 | 18.58353 | 149886.283 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4252883 | 11.57268 | 93340.001 | 97.78 | | ^3A2 | 2 | 0.5732352 | 15.59852 | 125810.593 | 0.00 | | ^3A2 | 3 | 0.6878695 | 18.71788 | 150969.909 | 0.16 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8825282220 2 ^1A1 -7.7734156437 3 ^1A1 -7.7369290757 1 ^3A1 -7.8962047468 2 ^3A1 -7.8004124053 3 ^3A1 -7.7372653492 1 ^1B1 -7.8453730255 2 ^1B1 -7.7395472289 3 ^1B1 -7.5746593951 1 ^3B1 -7.8594464889 2 ^3B1 -7.7479435554 3 ^3B1 -7.6172543698 1 ^1B2 -7.8453730255 2 ^1B2 -7.7395472289 3 ^1B2 -7.5746593951 1 ^3B2 -7.8594464889 2 ^3B2 -7.7479435554 3 ^3B2 -7.6172543698 1 ^1A2 -7.5894465916 2 ^1A2 -7.4259278902 3 ^1A2 -7.3311136232 1 ^3A2 -7.5887574420 2 ^3A2 -7.4408105367 3 ^3A2 -7.3261762565 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 111.693 15.769 Date and time (Linux) : Wed Oct 9 17:22:00 2019 Host name : nazare079.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 1 minute 52 seconds Total wall time used in DALTON: 15.82 seconds Date and time (Linux) : Wed Oct 9 17:22:00 2019 Host name : nazare079.cluster