************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Thu Jan 16 08:14:26 2020 Host name : nazare094.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/HCl/DZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=1.0 Atoms=1 H 0.0000000 0.0000000000 0.000 Charge=17.0 Atoms=1 Cl 0.00000000 0.0000000000 1.600 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 1.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 1 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" Atomic type no. 2 -------------------- Nuclear charge: 17.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 17 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 17 : 0.00000000 0.00000000 0.04482126 Isotope 1 1 : 0.00000000 0.00000000 -1.55517874 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- H 1.007825 Cl 34.968853 Total mass: 35.976678 amu Natural abundance: 75.759 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- H 1 1.0000 7 5 [4s1p|2s1p] Cl 1 17.0000 42 19 [12s8p1d|4s3p1d] ---------------------------------------------------------------------- total: 2 18.0000 49 24 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 H : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.5551787411 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0448212589 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 H z 3 2 Cl z 6 Symmetry B1 ( 2) 3 H x 1 4 Cl x 4 Symmetry B2 ( 3) 5 H y 2 6 Cl y 5 Interatomic separations (in Angstrom): -------------------------------------- H Cl ------ ------ H : 0.000000 Cl : 0.846684 0.000000 Max interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: Cl H 0.846684 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 0.702243 0.000000 1.000000 0.000000 IC 0.702243 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 719663.56 MHz ( 24.005392 cm-1) @ Nuclear repulsion energy : 10.625000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 13 5 5 1 Symmetry A1 ( 1) 1 H s 1 2 H s 2 3 H pz 5 4 Cl s 6 5 Cl s 7 6 Cl s 8 7 Cl s 9 8 Cl pz 12 9 Cl pz 15 10 Cl pz 18 11 Cl dxx 19 12 Cl dyy 22 13 Cl dzz 24 Symmetry B1 ( 2) 14 H px 3 15 Cl px 10 16 Cl px 13 17 Cl px 16 18 Cl dxz 21 Symmetry B2 ( 3) 19 H py 4 20 Cl py 11 21 Cl py 14 22 Cl py 17 23 Cl dyz 23 Symmetry A2 ( 4) 24 Cl dxy 20 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z -0.79321734 -2.01615724 -6.72517667 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 10804 ( 23.9% ) HERMIT - Megabytes written: 0.131 Total CPU time used in HERMIT: 0.07 seconds Total wall time used in HERMIT: 0.04 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 9 3 3 1 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -104.884812 -10.706323 -8.075391 -2.609830 -0.666014 -0.253254 -0.222224 -0.044792 -0.013508 Huckel EWMO eigenvalues for symmetry : 2 -8.072200 -0.506400 -0.055556 Huckel EWMO eigenvalues for symmetry : 3 -8.072200 -0.506400 -0.055556 Huckel EWMO eigenvalues for symmetry : 4 -0.055556 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Thu Jan 16 08:14:27 2020 Host name : nazare094.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 18 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 24 | 13 5 5 1 @ Number of basis functions 24 | 13 5 5 1 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 5 2 2 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -459.570308993 1.84D+00 -4.60D+02 5 2 2 0 Virial theorem: -V/T = 2.000760 @ MULPOP H 0.16; Cl -0.16; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -459.782269692 3.44D-01 -2.12D-01 5 2 2 0 Virial theorem: -V/T = 1.995965 @ MULPOP H -0.25; Cl 0.25; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -459.793211127 9.24D-02 -1.09D-02 5 2 2 0 Virial theorem: -V/T = 1.996763 @ MULPOP H -0.24; Cl 0.24; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -459.794152618 1.66D-02 -9.41D-04 5 2 2 0 Virial theorem: -V/T = 1.996612 @ MULPOP H -0.23; Cl 0.23; ----------------------------------------------------------------------------- @ 5 -459.794191650 1.64D-03 -3.90D-05 5 2 2 0 Virial theorem: -V/T = 1.996600 @ MULPOP H -0.23; Cl 0.23; ----------------------------------------------------------------------------- @ 6 -459.794191951 2.18D-04 -3.01D-07 5 2 2 0 Virial theorem: -V/T = 1.996605 @ MULPOP H -0.23; Cl 0.23; ----------------------------------------------------------------------------- @ 7 -459.794191955 2.59D-05 -3.73D-09 5 2 2 0 Virial theorem: -V/T = 1.996605 @ MULPOP H -0.23; Cl 0.23; ----------------------------------------------------------------------------- @ 8 -459.794191955 2.66D-06 -4.94D-11 5 2 2 0 Virial theorem: -V/T = 1.996605 @ MULPOP H -0.23; Cl 0.23; ----------------------------------------------------------------------------- @ 9 -459.794191955 5.22D-07 -8.53D-13 5 2 2 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -459.794191955124 5.22D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Number of electrons : 18 Orbital occupations : 5 2 2 0 Sym Hartree-Fock orbital energies 1 A1 -104.82029197 -10.57060741 -8.04566472 -1.24483116 -0.69319634 0.21222929 0.48782825 0.75967123 0.97077075 1.09489482 1.72139322 3.32447353 4.15812113 2 B1 -8.02997081 -0.48551003 0.73010967 0.88157687 2.00894764 3 B2 -8.02997081 -0.48551003 0.73010967 0.88157687 2.00894764 4 A2 0.97077075 E(LUMO) : 0.21222929 au (symmetry 1) - E(HOMO) : -0.48551003 au (symmetry 2) ------------------------------------------ gap : 0.69773932 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.025 0.006 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -459.794191955124 @ Nuclear repulsion: 10.625000000000 @ Electronic energy: -470.419191955124 @ Final gradient norm: 0.000000521668 Date and time (Linux) : Thu Jan 16 08:14:27 2020 Host name : nazare094.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 16Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :s 0.0001 0.0035 0.0102 -0.7368 -0.7123 -0.0745 -1.2318 2 H :s 0.0000 0.0008 -0.0059 0.3449 0.3173 2.5216 0.1236 3 H :pz 0.0001 0.0014 0.0027 -0.0902 -0.0501 0.0035 0.1531 4 Cl :s -1.0000 -0.0001 -0.0003 0.0095 0.0034 0.0320 -0.0328 5 Cl :s -0.0002 1.0016 -0.0124 0.0720 0.0288 0.1866 -0.2115 6 Cl :s -0.0008 0.0117 0.0022 -0.7544 0.4617 -0.0033 -0.2535 7 Cl :s -0.0003 -0.0028 -0.0004 0.1189 0.2106 -1.9921 1.1726 8 Cl :pz 0.0001 -0.0109 -0.9990 -0.0541 -0.0397 -0.0064 0.0768 9 Cl :pz 0.0000 -0.0011 0.0013 0.1400 0.7308 0.1683 0.4071 10 Cl :pz 0.0000 0.0023 0.0013 -0.0904 -0.1361 0.7754 -1.5052 11 Cl :dxx 0.0003 -0.0031 -0.0010 0.0065 0.0169 0.0436 0.1038 12 Cl :dyy 0.0003 -0.0031 -0.0010 0.0065 0.0169 0.0436 0.1038 13 Cl :dzz 0.0002 -0.0028 -0.0005 -0.0052 -0.0296 0.0297 -0.2308 Orbital 8 9 10 11 12 13 1 H :s -0.0579 -0.0000 -0.1460 1.5617 -0.2748 8.2055 2 H :s -0.2202 0.0000 -2.3081 -0.5912 -1.0471 -4.1711 3 H :pz 0.1260 -0.0000 -0.2805 -0.9268 -0.2721 2.5767 4 Cl :s -0.1228 0.0000 -0.1988 0.1164 -0.0212 -0.3337 5 Cl :s -0.7889 0.0000 -1.3059 0.7704 0.5119 -2.1710 6 Cl :s -1.7783 0.0000 -3.0276 1.4081 3.5102 -4.0579 7 Cl :s 2.7677 -0.0000 6.0585 -2.0960 1.7653 2.1897 8 Cl :pz -0.0992 -0.0000 0.0513 -0.1376 -0.0449 1.1254 9 Cl :pz -1.2159 -0.0000 0.7617 -0.1569 -0.0805 5.1122 10 Cl :pz 1.1876 0.0000 -1.8930 0.8235 -0.5437 -2.2303 11 Cl :dxx -0.0412 -0.5000 -0.3039 0.2888 -1.1551 0.1305 12 Cl :dyy -0.0412 0.5000 -0.3039 0.2888 -1.1551 0.1305 13 Cl :dzz -0.3767 0.0000 0.0198 -0.4630 -1.0492 -1.3184 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 1 H :px 0.0003 -0.0360 0.1518 -0.2414 1.4420 2 Cl :px 1.0000 0.0030 0.1713 0.0678 -0.1481 3 Cl :px -0.0014 -0.9711 1.6628 0.5852 -0.8611 4 Cl :px -0.0002 -0.0136 -1.9950 -0.4974 0.2413 5 Cl :dxz -0.0005 0.0217 -0.1290 0.8180 1.0187 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 1 H :py 0.0003 -0.0360 0.1518 -0.2414 1.4420 2 Cl :py 1.0000 0.0030 0.1713 0.0678 -0.1481 3 Cl :py -0.0014 -0.9711 1.6628 0.5852 -0.8611 4 Cl :py -0.0002 -0.0136 -1.9950 -0.4974 0.2413 5 Cl :dyz -0.0005 0.0217 -0.1290 0.8180 1.0187 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 1 Cl :dxy 1.0000 Total CPU time used in SIRIUS : 0.05 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Thu Jan 16 08:14:27 2020 Host name : nazare094.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 52 Number of t2 amplitudes : 2653 Total number of amplitudes in ccsd : 2705 Iter. 1: Coupled cluster MP2 energy : -459.9474097912566890 Iter. 1: Coupled cluster CC2 energy : -459.9474093773686150 Iter. 2: Coupled cluster CC2 energy : -459.9477626310523988 Iter. 3: Coupled cluster CC2 energy : -459.9477681551357477 Iter. 4: Coupled cluster CC2 energy : -459.9477643758468730 Iter. 5: Coupled cluster CC2 energy : -459.9477644746964415 Iter. 6: Coupled cluster CC2 energy : -459.9477645185461938 Iter. 7: Coupled cluster CC2 energy : -459.9477645154378820 CC2 energy converged to within 0.10D-07 is -459.947764515438 Final 2-norm of the CC vector function: 3.64680513D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -459.7941919551 Total MP2 energy: -459.9474097913 Total CC2 energy: -459.9477645154 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2705 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 50 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6051950492 16.4681950068 2 0.8179151836 22.2566043129 3 0.8507227239 23.1493428970 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.342569466199279 @@ 1 2 -459.129849331806952 @@ 1 3 -459.097041791508275 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1542 % Double Excitation Contribution : 2.8458 % ||T1||/||T2|| : 5.8429 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.981362 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | 0.036362 | | 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.067288 | | 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | 0.037019 | | 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.046102 | | 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.046558 | | 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | 0.037019 | | 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.046102 | | 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.046558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.197134 Printed all double excitations greater than 0.033739 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.2566 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8886 % Double Excitation Contribution : 2.1114 % ||T1||/||T2|| : 6.8090 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 34 | | 0.904314 | | 2 2 | 2 2 | 45 | | -0.199771 | | 3 3 | 2 2 | 51 | | -0.199772 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 4 | 34 26 | 587 | 0.029583 | | 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | -0.047632 | | 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | 0.036556 | | 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | 0.036556 | | 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | -0.029392 | | 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | -0.029392 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.197877 Printed all double excitations greater than 0.029061 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7441 % Double Excitation Contribution : 1.2559 % ||T1||/||T2|| : 8.8670 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 44 | | -0.700070 | | 3 3 | 1 2 | 50 | | 0.700072 | +-----------------------------------------------------------------------------+ | 4 2 3 1 | 1 1 2 4 | 33 10 | 1916 | 0.025784 | | 4 3 2 1 | 1 1 2 4 | 17 10 | 2085 | -0.025783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.198740 Printed all double excitations greater than 0.022413 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5358 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 50 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5835276900 15.8785961704 2 0.7204681540 19.6049357509 3 0.7679530305 20.8970649689 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.364236825413514 @@ 1 2 -459.227296361388142 @@ 1 3 -459.179811484910999 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1887 % Double Excitation Contribution (+/-): 0.2094 % / 0.6019 % ||T1||/||T2|| : 11.0570 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.973511 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | -0.026503 | | 2 1 2 1 | 1 1 2 5 | 44 33 | (+) 979 | -0.019633 | | 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.022113 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.021824 | | 3 1 3 1 | 1 1 2 5 | 50 33 | (+) 1258 | -0.019633 | | 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.022113 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.021824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.199187 Printed all double excitations greater than 0.018015 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5702 % Double Excitation Contribution (+/-): 0.0936 % / 0.3362 % ||T1||/||T2|| : 15.2212 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 34 | | 0.910602 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.014553 | | 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.013710 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.016690 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.016690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9111 Printed all single excitations greater than 0.199570 Printed all double excitations greater than 0.013111 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7331 % Double Excitation Contribution (+/-): 0.0848 % / 0.1822 % ||T1||/||T2|| : 19.3293 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 34 | | 0.266966 | | 1 1 | 3 5 | 35 | | 0.210923 | | 2 2 | 1 2 | 44 | | 0.655579 | | 3 3 | 1 2 | 50 | | 0.655581 | +-----------------------------------------------------------------------------+ | 1 2 2 1 | 4 1 2 4 | 27 10 | (-) 1739 | 0.010375 | | 4 2 3 1 | 1 1 2 4 | 33 10 | (-) 1916 | -0.010375 | | 4 3 2 1 | 1 1 2 4 | 17 10 | (-) 2085 | -0.010375 | | 1 3 3 1 | 4 1 2 4 | 29 10 | (-) 2355 | -0.010375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.199733 Printed all double excitations greater than 0.010333 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2310 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4169474070 11.3457160869 2 0.6228965343 16.9498769171 3 0.8597239915 23.3942798483 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.530817108450890 @@ 2 2 -459.324867981165198 @@ 2 3 -459.088040523900133 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9537 % Double Excitation Contribution : 2.0463 % ||T1||/||T2|| : 6.9187 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.986201 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | -0.039300 | | 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.054977 | | 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | -0.032274 | | 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.045348 | | 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.033813 | | 1 2 2 2 | 1 2 2 1 | 24 42 | 1377 | 0.029494 | | 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | -0.029494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.197943 Printed all double excitations greater than 0.028610 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5164 % Double Excitation Contribution : 1.4836 % ||T1||/||T2|| : 8.1489 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 25 | | 0.977429 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 6 3 3 | 9 22 | 702 | 0.025622 | | 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.028835 | | 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.042852 | | 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | 0.028895 | | 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | -0.028895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.198511 Printed all double excitations greater than 0.024360 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9766 % Double Excitation Contribution : 2.0234 % ||T1||/||T2|| : 6.9586 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 2 | 26 | | 0.978955 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.041725 | | 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | -0.037073 | | 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.029795 | | 1 2 2 2 | 8 1 2 1 | 31 41 | 1351 | 0.028562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.197966 Printed all double excitations greater than 0.028449 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4587 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4018065243 10.9337117116 2 0.5706852110 15.5291345391 3 0.8304451686 22.5975625470 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.545957991108537 @@ 2 2 -459.377079304451684 @@ 2 3 -459.117319346879242 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3617 % Double Excitation Contribution (+/-): 0.1795 % / 0.4588 % ||T1||/||T2|| : 12.4766 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.986778 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | 0.019162 | | 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.025720 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | -0.019573 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.022221 | | 2 2 1 2 | 1 1 5 1 | 13 41 | (+) 1333 | 0.017525 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.199361 Printed all double excitations greater than 0.015979 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6518 % Double Excitation Contribution (+/-): 0.0755 % / 0.2727 % ||T1||/||T2|| : 16.9169 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 25 | | 0.973417 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | 0.012199 | | 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | 0.013190 | | 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | 0.013911 | | 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | -0.013911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.199651 Printed all double excitations greater than 0.011802 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.5976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4789 % Double Excitation Contribution (+/-): 0.1261 % / 0.3951 % ||T1||/||T2|| : 13.8161 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 2 | 26 | | 0.972139 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.021147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.199478 Printed all double excitations greater than 0.014438 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2310 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 Start vector guessed from diagonal ... selected element no. 28 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4169474070 11.3457160869 2 0.6228965343 16.9498769171 3 0.8597239915 23.3942798483 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.530817108450890 @@ 3 2 -459.324867981165198 @@ 3 3 -459.088040523900133 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9537 % Double Excitation Contribution : 2.0463 % ||T1||/||T2|| : 6.9187 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.986201 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | -0.029494 | | 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.033813 | | 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.039300 | | 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.045348 | | 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.054977 | | 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | -0.032274 | | 1 2 3 2 | 4 2 2 2 | 29 45 | 1481 | -0.029494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.197943 Printed all double excitations greater than 0.028610 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5164 % Double Excitation Contribution : 1.4836 % ||T1||/||T2|| : 8.1489 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 27 | | 0.977429 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 6 3 3 | 9 22 | 702 | 0.025622 | | 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | -0.028895 | | 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.028835 | | 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.042852 | | 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | -0.028895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.198511 Printed all double excitations greater than 0.024360 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9766 % Double Excitation Contribution : 2.0234 % ||T1||/||T2|| : 6.9586 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 2 | 28 | | 0.978955 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | -0.037073 | | 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.029795 | | 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | 0.041725 | | 1 2 3 2 | 5 1 2 2 | 30 44 | 1449 | 0.028562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.197966 Printed all double excitations greater than 0.028449 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4587 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 Start vector guessed from diagonal ... selected element no. 28 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4018065243 10.9337117116 2 0.5706852110 15.5291345391 3 0.8304451686 22.5975625470 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.545957991108537 @@ 3 2 -459.377079304451684 @@ 3 3 -459.117319346879242 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3617 % Double Excitation Contribution (+/-): 0.1795 % / 0.4588 % ||T1||/||T2|| : 12.4766 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.986778 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.019162 | | 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.022221 | | 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.025720 | | 1 2 3 2 | 1 1 1 2 | 18 44 | (+) 1437 | 0.017525 | | 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | 0.019573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.199361 Printed all double excitations greater than 0.015979 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6518 % Double Excitation Contribution (+/-): 0.0755 % / 0.2727 % ||T1||/||T2|| : 16.9169 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 27 | | 0.973417 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | 0.012199 | | 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | -0.013911 | | 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | 0.013190 | | 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | -0.013911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.199651 Printed all double excitations greater than 0.011802 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.5976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4789 % Double Excitation Contribution (+/-): 0.1261 % / 0.3951 % ||T1||/||T2|| : 13.8161 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 2 | 28 | | 0.972139 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | -0.021147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.199478 Printed all double excitations greater than 0.014438 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1990 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 10 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8500904626 23.1321381917 2 0.8507226527 23.1493409596 3 0.9317850474 25.3551609256 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.097674052812238 @@ 4 2 -459.097041862706021 @@ 4 3 -459.015979468047476 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.1321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6034 % Double Excitation Contribution : 1.3966 % ||T1||/||T2|| : 8.4025 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | -0.697599 | | 3 2 | 1 2 | 9 | | 0.697599 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.025716 | | 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.025716 | | 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.025716 | | 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.025716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.198598 Printed all double excitations greater than 0.023636 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5918 % Double Excitation Contribution : 1.4082 % ||T1||/||T2|| : 8.3674 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.699574 | | 3 2 | 1 2 | 9 | | 0.699487 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.025762 | | 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | -0.025765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.198587 Printed all double excitations greater than 0.023733 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.3552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6662 % Double Excitation Contribution : 1.3338 % ||T1||/||T2|| : 8.6007 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 16 | | -0.698066 | | 3 2 | 2 2 | 10 | | 0.698059 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 2 2 2 4 | 27 11 | 357 | 0.026945 | | 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | -0.026945 | | 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | 0.026945 | | 3 1 1 2 | 2 6 4 2 | 11 29 | 935 | 0.026945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.198662 Printed all double excitations greater than 0.023098 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3963 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 10 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8129708452 22.1220620207 2 0.8525912419 23.2001878577 3 0.8906689440 24.2363348388 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.134793670219040 @@ 4 2 -459.095173273526711 @@ 4 3 -459.057095571446382 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.1221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6339 % Double Excitation Contribution (+/-): 0.0895 % / 0.2766 % ||T1||/||T2|| : 16.4970 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.700633 | | 3 2 | 1 2 | 9 | | 0.700636 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.012200 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.012200 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.199634 Printed all double excitations greater than 0.012101 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.2002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5830 % Double Excitation Contribution (+/-): 0.0879 % / 0.3291 % ||T1||/||T2|| : 15.4542 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | -0.701438 | | 3 2 | 1 2 | 9 | | 0.701438 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 10 10 | (-) 307 | 0.010181 | | 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | -0.003664 | | 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | -0.008864 | | 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | -0.003664 | | 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | -0.003753 | | 3 2 1 1 | 1 1 4 5 | 10 13 | (+) 406 | 0.003128 | | 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | -0.005432 | | 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | -0.003753 | | 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | 0.006939 | | 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | -0.005432 | | 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | -0.008864 | | 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | 0.006939 | | 1 2 3 1 | 7 1 1 4 | 24 10 | (-) 321 | -0.004054 | | 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | 0.007931 | | 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | 0.003068 | | 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | -0.007386 | | 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | -0.004934 | | 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | -0.005511 | | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.007386 | | 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | -0.004281 | | 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | 0.006281 | | 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | -0.002857 | | 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | -0.006281 | | 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.006012 | | 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | 0.004175 | | 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | -0.003275 | | 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | 0.004877 | | 1 2 3 1 | 8 2 2 5 | 33 14 | (-) 462 | 0.003275 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | 0.005511 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.007386 | | 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | -0.006281 | | 3 1 1 2 | 2 2 5 1 | 14 17 | (-) 542 | 0.003275 | | 3 1 1 2 | 1 3 4 2 | 10 26 | (-) 835 | -0.004054 | | 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | 0.006012 | | 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | 0.007931 | | 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | -0.004281 | | 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | 0.003068 | | 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | 0.004175 | | 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | 0.007386 | | 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | -0.006281 | | 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | 0.003275 | | 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | -0.004934 | | 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | 0.004877 | | 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | -0.002857 | | 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | -0.005514 | | 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | -0.004102 | | 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | 0.005135 | | 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | -0.004777 | | 1 1 3 2 | 8 2 2 1 | 33 17 | (-) 561 | -0.009334 | | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.002595 | | 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | -0.008483 | | 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | -0.005427 | | 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | 0.005514 | | 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | -0.005514 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | -0.010831 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.008482 | | 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | -0.007089 | | 1 1 3 2 | 4 4 2 2 | 29 27 | (-) 887 | 0.002884 | | 1 1 3 2 | 7 5 1 2 | 24 28 | (+) 915 | -0.004777 | | 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | -0.005427 | | 1 1 3 2 | 8 5 1 2 | 25 28 | (+) 916 | 0.004587 | | 1 1 3 2 | 1 5 2 2 | 26 28 | (-) 917 | -0.005067 | | 1 1 3 2 | 2 5 2 2 | 27 28 | (-) 918 | 0.004102 | | 1 1 3 2 | 3 5 2 2 | 28 28 | (-) 919 | -0.004057 | | 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | -0.004102 | | 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | -0.005514 | | 1 1 3 2 | 1 6 2 2 | 26 29 | (-) 950 | -0.004101 | | 1 1 3 2 | 2 6 2 2 | 27 29 | (-) 951 | 0.009334 | | 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | -0.004777 | | 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | -0.005135 | | 1 1 3 2 | 8 7 1 2 | 25 30 | (+) 982 | 0.007202 | | 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | -0.007089 | | 1 1 3 2 | 1 7 2 2 | 26 30 | (+) 983 | 0.003047 | | 1 1 3 2 | 1 7 2 2 | 26 30 | (-) 983 | -0.004057 | | 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | 0.004777 | | 1 1 3 2 | 3 7 2 2 | 28 30 | (-) 985 | 0.002626 | | 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | -0.004777 | | 1 1 3 2 | 8 8 1 2 | 25 31 | (-) 1015 | 0.002884 | | 4 1 1 1 | 1 5 2 2 | 2 13 | (-) 1295 | -0.007427 | | 4 1 1 1 | 1 8 3 2 | 3 16 | (-) 1347 | 0.005271 | | 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | 0.003706 | | 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | -0.005511 | | 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | -0.007427 | | 4 1 1 1 | 1 3 3 4 | 3 27 | (+) 1534 | 0.003087 | | 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | 0.010555 | | 4 1 1 1 | 1 4 2 4 | 2 28 | (-) 1550 | 0.002938 | | 4 1 1 1 | 1 6 1 4 | 1 30 | (-) 1583 | -0.002865 | | 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | -0.003641 | | 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | -0.005144 | | 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | 0.005319 | | 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | 0.005271 | | 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | 0.003723 | | 3 1 2 1 | 3 4 1 4 | 8 28 | (-) 1556 | 0.003712 | | 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | -0.005207 | | 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | 0.005472 | | 3 1 2 1 | 1 6 2 4 | 9 30 | (-) 1591 | -0.003195 | | 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | -0.006676 | | 3 1 2 1 | 1 2 2 5 | 9 34 | (-) 1659 | 0.003698 | | 2 1 3 1 | 2 4 1 2 | 13 12 | (-) 1289 | 0.007427 | | 2 1 3 1 | 3 7 1 2 | 14 15 | (-) 1341 | -0.005271 | | 2 1 3 1 | 2 2 2 4 | 16 26 | (+) 1530 | 0.003028 | | 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | 0.004180 | | 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | -0.005377 | | 4 2 1 2 | 1 2 5 2 | 5 45 | (+) 1842 | -0.003028 | | 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | -0.004180 | | 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | -0.003706 | | 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | -0.005511 | | 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | -0.007427 | | 3 2 2 2 | 1 2 2 2 | 9 45 | (+) 1846 | -0.003087 | | 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | -0.003723 | | 3 2 2 2 | 3 3 1 2 | 8 46 | (-) 1862 | -0.003712 | | 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | 0.005144 | | 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | -0.005319 | | 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | 0.005271 | | 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | -0.010555 | | 2 2 3 2 | 3 3 1 2 | 14 46 | (-) 1868 | -0.002937 | | 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | 0.005377 | | 3 3 2 3 | 2 2 1 1 | 7 48 | (-) 1895 | 0.002865 | | 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | 0.006676 | | 3 3 2 3 | 1 3 2 2 | 9 52 | (-) 1965 | -0.003698 | | 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | 0.005207 | | 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | -0.005472 | | 2 3 3 3 | 1 2 2 1 | 15 48 | (-) 1903 | 0.003196 | | 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | 0.003641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.199583 Printed all double excitations greater than 0.002583 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7194 % Double Excitation Contribution (+/-): 0.0596 % / 0.2209 % ||T1||/||T2|| : 18.8530 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 16 | | 0.697314 | | 3 2 | 2 2 | 10 | | 0.697317 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | 0.012694 | | 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | -0.012694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.199719 Printed all double excitations greater than 0.010593 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 52 Number of t2 amplitudes : 2653 Total number of amplitudes in ccsd : 2705 Iter. 1: Coupled cluster RSTAR energy : -459.9477645154378820 Iter. 1: Coupled cluster CCSD energy : -459.9592891493390994 Iter. 2: Coupled cluster CCSD energy : -459.9615962206202653 Iter. 3: Coupled cluster CCSD energy : -459.9616705134401400 Iter. 4: Coupled cluster CCSD energy : -459.9616676029418727 Iter. 5: Coupled cluster CCSD energy : -459.9616655385694344 Iter. 6: Coupled cluster CCSD energy : -459.9616663144414019 Iter. 7: Coupled cluster CCSD energy : -459.9616662801169582 Iter. 8: Coupled cluster CCSD energy : -459.9616662754905860 CCSD energy converged to within 0.10D-07 is -459.961666275491 Final 2-norm of the CC vector function: 5.62752875D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -459.7941919551 Total RSTAR energy: -459.9477645154 Total CCSD energy: -459.9616662755 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2705 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5967591495 16.2386424967 2 0.8079967410 21.9867097586 3 0.8455903495 23.0096838854 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.364907126031767 @@ 1 2 -459.153669534534515 @@ 1 3 -459.116075925957318 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4563 % Double Excitation Contribution : 4.5437 % ||T1||/||T2|| : 4.5835 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.973077 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.083278 | | 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.049038 | | 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.060475 | | 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.049038 | | 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.060475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.195404 Printed all double excitations greater than 0.042632 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8966 % Double Excitation Contribution : 4.1034 % ||T1||/||T2|| : 4.8343 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 34 | | 0.895489 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | -0.069075 | | 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | 0.042670 | | 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | 0.042670 | | 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | -0.044579 | | 1 1 2 2 | 4 2 2 2 | 27 25 | 1754 | -0.043485 | | 4 1 3 2 | 1 2 2 2 | 33 25 | 1931 | 0.043485 | | 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | -0.044579 | | 1 4 3 2 | 2 1 2 2 | 27 17 | 2307 | 0.043485 | | 1 1 3 3 | 4 2 2 2 | 29 27 | 2372 | 0.043485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9066 Printed all single excitations greater than 0.195854 Printed all double excitations greater than 0.040514 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5250 % Double Excitation Contribution : 2.4750 % ||T1||/||T2|| : 6.2773 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 44 | | -0.696406 | | 3 3 | 1 2 | 50 | | 0.696406 | +-----------------------------------------------------------------------------+ | 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | 0.034787 | | 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | -0.034787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.197510 Printed all double excitations greater than 0.031464 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5358 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5763851209 15.6842369770 2 0.7149788053 19.4555629728 3 0.7658928200 20.8410037879 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.385281154617644 @@ 1 2 -459.246687470198538 @@ 1 3 -459.195773455517269 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7976 % Double Excitation Contribution (+/-): 0.2148 % / 0.9875 % ||T1||/||T2|| : 9.0647 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.973556 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | -0.033134 | | 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.024634 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.028993 | | 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.024634 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.028993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.198794 Printed all double excitations greater than 0.021931 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2534 % Double Excitation Contribution (+/-): 0.1048 % / 0.6419 % ||T1||/||T2|| : 11.5296 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 34 | | 0.919530 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.019445 | | 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.019421 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.021293 | | 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.017871 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.021293 | | 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.017871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9208 Printed all single excitations greater than 0.199252 Printed all double excitations greater than 0.017282 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5814 % Double Excitation Contribution (+/-): 0.1094 % / 0.3092 % ||T1||/||T2|| : 15.4235 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 34 | | 0.239294 | | 2 2 | 1 2 | 44 | | 0.662207 | | 3 3 | 1 2 | 50 | | 0.662207 | +-----------------------------------------------------------------------------+ | 1 2 2 1 | 4 1 2 4 | 27 10 | (-) 1739 | 0.012957 | | 4 2 3 1 | 1 1 2 4 | 33 10 | (-) 1916 | -0.012957 | | 4 3 2 1 | 1 1 2 4 | 17 10 | (-) 2085 | -0.012957 | | 1 3 3 1 | 4 1 2 4 | 29 10 | (-) 2355 | -0.012957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.199581 Printed all double excitations greater than 0.012940 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2310 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4140104166 11.2657965130 2 0.6192472712 16.8505754171 3 0.8503195999 23.1383733348 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.547655858893165 @@ 2 2 -459.342419004307317 @@ 2 3 -459.111346675567233 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1197 % Double Excitation Contribution : 2.8803 % ||T1||/||T2|| : 5.8068 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.981937 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | -0.040289 | | 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.066883 | | 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | -0.037100 | | 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.049357 | | 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.044502 | | 1 2 2 2 | 1 2 2 1 | 24 42 | 1377 | 0.035090 | | 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | -0.035090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.197099 Printed all double excitations greater than 0.033943 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8506 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4976 % Double Excitation Contribution : 2.5024 % ||T1||/||T2|| : 6.2420 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 25 | | 0.972716 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.040781 | | 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.059148 | | 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | 0.034231 | | 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | -0.034231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.197482 Printed all double excitations greater than 0.031638 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1048 % Double Excitation Contribution : 3.8952 % ||T1||/||T2|| : 4.9672 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 2 | 26 | | 0.970006 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.058925 | | 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | -0.053153 | | 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.043632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.196066 Printed all double excitations greater than 0.039473 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4587 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3993983712 10.8681825311 2 0.5684201657 15.4674995213 3 0.8228912849 22.3920109153 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.562267904306566 @@ 2 2 -459.393246109798895 @@ 2 3 -459.138774990633806 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1777 % Double Excitation Contribution (+/-): 0.1774 % / 0.6449 % ||T1||/||T2|| : 10.9821 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.985951 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | 0.020184 | | 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.030819 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | -0.019280 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.024956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.199176 Printed all double excitations greater than 0.018136 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4681 % Double Excitation Contribution (+/-): 0.0765 % / 0.4554 % ||T1||/||T2|| : 13.6748 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 25 | | 0.973067 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | 0.015337 | | 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | 0.017615 | | 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | 0.017804 | | 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | -0.017804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.199467 Printed all double excitations greater than 0.014586 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0619 % Double Excitation Contribution (+/-): 0.1414 % / 0.7968 % ||T1||/||T2|| : 10.2760 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 2 | 26 | | 0.971865 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.032416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.199060 Printed all double excitations greater than 0.019371 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2310 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4140104166 11.2657965130 2 0.6192472712 16.8505754171 3 0.8503195999 23.1383733348 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.547655858893165 @@ 3 2 -459.342419004307317 @@ 3 3 -459.111346675567177 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1197 % Double Excitation Contribution : 2.8803 % ||T1||/||T2|| : 5.8068 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.981937 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | -0.035090 | | 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.044502 | | 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.040289 | | 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.049357 | | 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.066883 | | 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | -0.037100 | | 1 2 3 2 | 4 2 2 2 | 29 45 | 1481 | -0.035090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.197099 Printed all double excitations greater than 0.033943 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8506 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4976 % Double Excitation Contribution : 2.5024 % ||T1||/||T2|| : 6.2420 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 27 | | 0.972716 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | -0.034231 | | 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.040781 | | 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.059148 | | 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | -0.034231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.197482 Printed all double excitations greater than 0.031638 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1048 % Double Excitation Contribution : 3.8952 % ||T1||/||T2|| : 4.9672 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 2 | 28 | | 0.970006 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | -0.053153 | | 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.043632 | | 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | 0.058925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.196066 Printed all double excitations greater than 0.039473 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4587 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3993983712 10.8681825311 2 0.5684201657 15.4674995213 3 0.8228912849 22.3920109153 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.562267904306566 @@ 3 2 -459.393246109798895 @@ 3 3 -459.138774990633806 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1777 % Double Excitation Contribution (+/-): 0.1774 % / 0.6449 % ||T1||/||T2|| : 10.9821 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.985951 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.020184 | | 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.024956 | | 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.030819 | | 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | 0.019280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.199176 Printed all double excitations greater than 0.018136 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4681 % Double Excitation Contribution (+/-): 0.0765 % / 0.4554 % ||T1||/||T2|| : 13.6748 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 27 | | 0.973067 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | 0.015337 | | 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | -0.017804 | | 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | 0.017615 | | 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | -0.017804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.199467 Printed all double excitations greater than 0.014586 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0619 % Double Excitation Contribution (+/-): 0.1414 % / 0.7968 % ||T1||/||T2|| : 10.2760 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 2 | 28 | | 0.971865 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | -0.032416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.199060 Printed all double excitations greater than 0.019371 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1990 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8438280409 22.9617290275 2 0.8455902352 23.0096807755 3 0.9262232219 25.2038159551 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.117838234610247 @@ 4 2 -459.116076040243229 @@ 4 3 -459.035443053596680 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.9617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2239 % Double Excitation Contribution : 2.7761 % ||T1||/||T2|| : 5.9179 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | -0.693652 | | 3 2 | 1 2 | 9 | | 0.693652 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | 0.021718 | | 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | -0.011534 | | 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | 0.011534 | | 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | -0.020664 | | 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | -0.008216 | | 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | -0.021718 | | 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | 0.020664 | | 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | 0.008216 | | 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | -0.015916 | | 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.031625 | | 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.031625 | | 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.010085 | | 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | -0.020292 | | 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | 0.020292 | | 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.015475 | | 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | 0.010317 | | 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | 0.011361 | | 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.031625 | | 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | -0.020292 | | 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.015475 | | 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | 0.015916 | | 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | -0.010085 | | 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | -0.010317 | | 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.031625 | | 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | -0.020292 | | 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | -0.011361 | | 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.031345 | | 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | 0.017105 | | 1 1 3 2 | 1 2 2 1 | 26 17 | 554 | -0.009612 | | 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | -0.026130 | | 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.014442 | | 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | -0.031345 | | 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.031345 | | 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.014442 | | 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | 0.017105 | | 1 1 3 2 | 3 4 2 2 | 28 27 | 886 | -0.007850 | | 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | -0.017105 | | 1 1 3 2 | 2 5 2 2 | 27 28 | 918 | -0.009612 | | 1 1 3 2 | 8 5 2 2 | 33 28 | 924 | 0.009612 | | 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | -0.031345 | | 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | 0.017105 | | 1 1 3 2 | 1 6 2 2 | 26 29 | 950 | -0.009612 | | 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | -0.026130 | | 1 1 3 2 | 8 7 1 2 | 25 30 | 982 | 0.007850 | | 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | -0.026130 | | 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | 0.026130 | | 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | -0.022744 | | 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | 0.017937 | | 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | 0.022744 | | 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | -0.021710 | | 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.011520 | | 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.007319 | | 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | 0.014451 | | 4 1 1 1 | 1 2 3 5 | 3 34 | 1653 | -0.006886 | | 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | 0.008407 | | 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | -0.012908 | | 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | -0.017937 | | 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | -0.021710 | | 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | -0.006982 | | 3 1 2 1 | 3 6 1 4 | 8 30 | 1590 | 0.006944 | | 3 1 2 1 | 2 6 2 4 | 10 30 | 1592 | 0.006828 | | 3 1 2 1 | 3 7 1 4 | 8 31 | 1607 | -0.007240 | | 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | 0.014451 | | 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | 0.022744 | | 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | -0.017937 | | 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | 0.022744 | | 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | 0.021710 | | 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | 0.006982 | | 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | -0.008407 | | 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | 0.012908 | | 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | -0.017937 | | 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | 0.021710 | | 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | 0.011520 | | 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.007319 | | 3 3 2 3 | 3 3 1 1 | 8 49 | 1913 | 0.007240 | | 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | -0.014451 | | 2 3 3 3 | 3 2 1 1 | 14 48 | 1902 | -0.006944 | | 2 3 3 3 | 2 2 2 1 | 16 48 | 1904 | -0.006828 | | 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | -0.014451 | | 2 3 3 3 | 1 3 2 2 | 15 52 | 1971 | 0.006886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.197204 Printed all double excitations greater than 0.006665 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2190 % Double Excitation Contribution : 2.7810 % ||T1||/||T2|| : 5.9125 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.695313 | | 3 2 | 1 2 | 9 | | 0.695312 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.034732 | | 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.034732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.197199 Printed all double excitations greater than 0.033353 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.2038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4832 % Double Excitation Contribution : 2.5168 % ||T1||/||T2|| : 6.2236 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 16 | | -0.695011 | | 3 2 | 2 2 | 10 | | 0.695011 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 2 2 2 4 | 27 11 | 357 | 0.033745 | | 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | -0.033745 | | 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | 0.033745 | | 3 1 1 2 | 2 6 4 2 | 11 29 | 935 | 0.033745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.197467 Printed all double excitations greater than 0.031729 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3963 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8091851704 22.0190485681 2 0.8450664408 22.9954276042 3 0.8871848975 24.1415291101 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.152481105116408 @@ 4 2 -459.116599834665124 @@ 4 3 -459.074481378028281 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.0190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3806 % Double Excitation Contribution (+/-): 0.0954 % / 0.5240 % ||T1||/||T2|| : 12.6669 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.700219 | | 3 2 | 1 2 | 9 | | 0.700219 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | -0.010204 | | 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | 0.005636 | | 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | -0.004710 | | 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | -0.005636 | | 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | 0.009576 | | 3 2 1 1 | 3 1 5 5 | 15 13 | (-) 411 | 0.003968 | | 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | 0.004710 | | 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | 0.010204 | | 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | -0.009576 | | 3 2 1 1 | 1 3 5 5 | 13 15 | (-) 475 | -0.003968 | | 1 2 3 1 | 7 1 1 4 | 24 10 | (-) 321 | -0.005217 | | 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | 0.010203 | | 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | 0.005009 | | 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | -0.007818 | | 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | -0.006544 | | 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | -0.005428 | | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.015407 | | 1 2 3 1 | 7 2 1 4 | 24 11 | (-) 354 | 0.003587 | | 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | -0.003252 | | 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | -0.005997 | | 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | -0.003193 | | 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | 0.007158 | | 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | -0.004672 | | 1 2 3 1 | 8 1 2 5 | 33 13 | (+) 429 | 0.004302 | | 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | -0.010103 | | 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.007540 | | 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | 0.004967 | | 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | -0.003980 | | 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | 0.005471 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | -0.005428 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.015407 | | 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | 0.003252 | | 3 1 1 2 | 1 2 5 1 | 13 17 | (+) 541 | 0.004302 | | 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | 0.010103 | | 3 1 1 2 | 1 3 4 2 | 10 26 | (-) 835 | 0.005217 | | 3 1 1 2 | 2 3 4 2 | 11 26 | (-) 836 | -0.003587 | | 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.007540 | | 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.010203 | | 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.005997 | | 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | -0.005009 | | 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | 0.003193 | | 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | -0.004967 | | 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | -0.007818 | | 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | 0.007158 | | 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | -0.003980 | | 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | 0.006544 | | 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | -0.005471 | | 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | 0.004672 | | 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | -0.006600 | | 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | -0.004320 | | 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | 0.004802 | | 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | -0.005251 | | 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.007440 | | 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | -0.015603 | | 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | 0.006600 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.007440 | | 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | 0.008795 | | 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | -0.004145 | | 1 1 3 2 | 2 5 2 2 | 27 28 | (-) 918 | -0.004327 | | 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | 0.004320 | | 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | -0.011115 | | 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | -0.015603 | | 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | 0.008795 | | 1 1 3 2 | 1 6 2 2 | 26 29 | (+) 950 | -0.009178 | | 1 1 3 2 | 1 6 2 2 | 26 29 | (-) 950 | -0.004327 | | 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | -0.012918 | | 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | 0.004802 | | 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | 0.004145 | | 1 1 3 2 | 2 7 2 2 | 27 30 | (+) 984 | 0.009804 | | 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | -0.012918 | | 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | 0.005251 | | 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | 0.003860 | | 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | -0.004379 | | 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | -0.011576 | | 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | 0.011556 | | 4 1 1 1 | 1 4 2 4 | 2 28 | (-) 1550 | 0.003749 | | 4 1 1 1 | 1 4 3 4 | 3 28 | (-) 1551 | -0.003379 | | 4 1 1 1 | 1 6 1 4 | 1 30 | (-) 1583 | -0.004273 | | 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | -0.003936 | | 3 1 2 1 | 3 3 1 4 | 8 27 | (-) 1539 | -0.003902 | | 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | -0.005695 | | 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | 0.007179 | | 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | 0.009026 | | 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | 0.005577 | | 3 1 2 1 | 3 4 1 4 | 8 28 | (-) 1556 | 0.004271 | | 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | -0.005058 | | 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | 0.005937 | | 3 1 2 1 | 2 6 2 4 | 10 30 | (-) 1592 | -0.003583 | | 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | -0.007115 | | 3 1 2 1 | 1 2 2 5 | 9 34 | (-) 1659 | 0.003499 | | 2 1 3 1 | 2 2 2 4 | 16 26 | (-) 1530 | -0.003349 | | 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | 0.004746 | | 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | -0.005538 | | 4 2 1 2 | 1 2 5 2 | 5 45 | (-) 1842 | -0.003349 | | 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.004746 | | 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | 0.003860 | | 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | 0.004379 | | 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | 0.011576 | | 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | 0.005577 | | 3 2 2 2 | 3 3 1 2 | 8 46 | (-) 1862 | 0.004271 | | 2 2 3 2 | 3 2 1 2 | 14 45 | (-) 1851 | -0.003902 | | 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | -0.005695 | | 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | 0.007179 | | 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | -0.009026 | | 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | 0.011556 | | 2 2 3 2 | 3 3 1 2 | 14 46 | (-) 1868 | 0.003749 | | 2 2 3 2 | 1 3 2 2 | 15 46 | (-) 1869 | -0.003379 | | 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | -0.005538 | | 3 3 2 3 | 2 2 1 1 | 7 48 | (-) 1895 | -0.004273 | | 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | -0.007115 | | 3 3 2 3 | 1 3 2 2 | 9 52 | (-) 1965 | 0.003499 | | 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.005058 | | 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | 0.005937 | | 2 3 3 3 | 2 2 2 1 | 16 48 | (-) 1904 | -0.003583 | | 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | -0.003936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.199380 Printed all double excitations greater than 0.003148 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9954 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1413 % Double Excitation Contribution (+/-): 0.1281 % / 0.7306 % ||T1||/||T2|| : 10.7449 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | -0.701120 | | 3 2 | 1 2 | 9 | | 0.701120 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | -0.019776 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.019776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.199139 Printed all double excitations greater than 0.018533 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.1415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4893 % Double Excitation Contribution (+/-): 0.0669 % / 0.4438 % ||T1||/||T2|| : 13.9572 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 16 | | 0.697567 | | 3 2 | 2 2 | 10 | | 0.697567 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | 0.017451 | | 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | -0.017451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.199489 Printed all double excitations greater than 0.014293 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 52 Number of t2 amplitudes : 2653 Total number of amplitudes in ccsd : 2705 Iter. 1: Coupled cluster RSTAR energy : -459.9616662754905860 Iter. 1: Coupled cluster CC3 energy : -459.9637571601087984 Iter. 2: Coupled cluster CC3 energy : -459.9638865191453192 Iter. 3: Coupled cluster CC3 energy : -459.9639071364890128 Iter. 4: Coupled cluster CC3 energy : -459.9639069886789002 Iter. 5: Coupled cluster CC3 energy : -459.9639070477528549 Iter. 6: Coupled cluster CC3 energy : -459.9639070302874302 Iter. 7: Coupled cluster CC3 energy : -459.9639070166743409 Iter. 8: Coupled cluster CC3 energy : -459.9639070159905145 CC3 energy converged to within 0.10D-07 is -459.963907015991 Final 2-norm of the CC vector function: 5.15335275D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -459.7941919551 Total RSTAR energy: -459.9616662755 Total CC3 energy: -459.9639070160 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2705 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.845590 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5956537423 16.2085628373 2 0.8066725061 21.9506754953 3 0.8433606250 22.9490099940 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.368253273709684 @@ 1 2 -459.157234509884290 @@ 1 3 -459.120546391004439 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8467 % Double Excitation Contribution : 5.1533 % ||T1||/||T2|| : 4.2901 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.969921 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.088565 | | 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.053601 | | 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.064675 | | 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.053601 | | 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.064675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.194779 Printed all double excitations greater than 0.045402 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5510 % Double Excitation Contribution : 4.4490 % ||T1||/||T2|| : 4.6343 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 34 | | 0.892764 | | 2 2 | 1 2 | 44 | | 0.196904 | | 3 3 | 1 2 | 50 | | 0.196904 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | -0.072303 | | 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | 0.044133 | | 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | 0.044133 | | 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | -0.046312 | | 1 1 2 2 | 4 2 2 2 | 27 25 | 1754 | -0.045218 | | 4 1 3 2 | 1 2 2 2 | 33 25 | 1931 | 0.045218 | | 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | -0.046312 | | 1 4 3 2 | 2 1 2 2 | 27 17 | 2307 | 0.045218 | | 1 1 3 3 | 4 2 2 2 | 29 27 | 2372 | 0.045218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9467 Printed all single excitations greater than 0.195500 Printed all double excitations greater than 0.042185 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1636 % Double Excitation Contribution : 2.8364 % ||T1||/||T2|| : 5.8528 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 44 | | -0.695017 | | 3 3 | 1 2 | 50 | | 0.695017 | +-----------------------------------------------------------------------------+ | 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | 0.046416 | | 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | -0.046416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.197143 Printed all double excitations greater than 0.033684 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= 0.843361 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.595654 16.208571 2 0.806674 21.950707 3 0.843363 22.949061 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.120544510164336 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8467 % Double Excitation Contribution : 5.1533 % ||T1||/||T2|| : 4.2901 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.969921 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.088565 | | 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.053601 | | 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.064675 | | 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.053601 | | 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.064675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.194779 Printed all double excitations greater than 0.045402 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5510 % Double Excitation Contribution : 4.4490 % ||T1||/||T2|| : 4.6343 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 34 | | 0.892764 | | 2 2 | 1 2 | 44 | | 0.196904 | | 3 3 | 1 2 | 50 | | 0.196904 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | -0.072303 | | 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | 0.044133 | | 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | 0.044133 | | 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | -0.046312 | | 1 1 2 2 | 4 2 2 2 | 27 25 | 1754 | -0.045218 | | 4 1 3 2 | 1 2 2 2 | 33 25 | 1931 | 0.045218 | | 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | -0.046312 | | 1 4 3 2 | 2 1 2 2 | 27 17 | 2307 | 0.045218 | | 1 1 3 3 | 4 2 2 2 | 29 27 | 2372 | 0.045218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9467 Printed all single excitations greater than 0.195500 Printed all double excitations greater than 0.042185 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1636 % Double Excitation Contribution : 2.8364 % ||T1||/||T2|| : 5.8528 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 44 | | -0.695017 | | 3 3 | 1 2 | 50 | | 0.695017 | +-----------------------------------------------------------------------------+ | 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | 0.046416 | | 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | -0.046416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.197143 Printed all double excitations greater than 0.033684 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= 0.806674 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.595677 16.209182 2 0.806698 21.951372 Converged root to diff. -0.000024 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.157208916992317 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8543 % Double Excitation Contribution : 5.1457 % ||T1||/||T2|| : 4.2935 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.969961 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.088495 | | 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.053539 | | 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.064626 | | 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.053539 | | 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.064626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.194786 Printed all double excitations greater than 0.045368 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5546 % Double Excitation Contribution : 4.4454 % ||T1||/||T2|| : 4.6363 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 34 | | 0.892784 | | 2 2 | 1 2 | 44 | | 0.196897 | | 3 3 | 1 2 | 50 | | 0.196897 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | -0.072275 | | 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | 0.044117 | | 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | 0.044117 | | 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | -0.046291 | | 1 1 2 2 | 4 2 2 2 | 27 25 | 1754 | -0.045200 | | 4 1 3 2 | 1 2 2 2 | 33 25 | 1931 | 0.045200 | | 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | -0.046291 | | 1 4 3 2 | 2 1 2 2 | 27 17 | 2307 | 0.045200 | | 1 1 3 3 | 4 2 2 2 | 29 27 | 2372 | 0.045200 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9467 Printed all single excitations greater than 0.195504 Printed all double excitations greater than 0.042168 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.595677 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.595784 16.212114 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.595784 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.595784 16.212114 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.368122772441552 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8984 % Double Excitation Contribution : 5.1016 % ||T1||/||T2|| : 4.3130 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.970187 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.088173 | | 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.053204 | | 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.064346 | | 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.053204 | | 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.064346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.194832 Printed all double excitations greater than 0.045173 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5358 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.765893 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5755861901 15.6624969646 2 0.7140670768 19.4307535776 3 0.7644611621 20.8020463952 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.388320825896130 @@ 1 2 -459.249839939222113 @@ 1 3 -459.199445853901523 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6496 % Double Excitation Contribution (+/-): 0.2402 % / 1.1102 % ||T1||/||T2|| : 8.5472 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.972678 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | -0.035284 | | 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.026707 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.030945 | | 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.026707 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.030945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.198645 Printed all double excitations greater than 0.023241 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2009 % Double Excitation Contribution (+/-): 0.1104 % / 0.6886 % ||T1||/||T2|| : 11.1420 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 34 | | 0.917675 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.020104 | | 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.020160 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.021887 | | 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.018585 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.021887 | | 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.018585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9190 Printed all single excitations greater than 0.199199 Printed all double excitations greater than 0.017878 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8020 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5569 % Double Excitation Contribution (+/-): 0.1144 % / 0.3288 % ||T1||/||T2|| : 14.9888 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 34 | | 0.242261 | | 2 2 | 1 2 | 44 | | 0.661865 | | 3 3 | 1 2 | 50 | | 0.661865 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.005149 | | 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.007226 | | 1 1 1 1 | 3 2 5 4 | 35 26 | (-) 621 | 0.003614 | | 1 1 1 1 | 3 3 5 4 | 35 27 | (-) 622 | 0.002687 | | 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | -0.005176 | | 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | -0.002995 | | 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.006253 | | 1 1 1 1 | 6 2 5 5 | 38 34 | (-) 737 | -0.003249 | | 1 1 1 1 | 6 3 5 5 | 38 35 | (-) 738 | -0.002690 | | 2 1 2 1 | 1 1 2 4 | 44 25 | (+) 971 | 0.006082 | | 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.003387 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (+) 1016 | 0.004095 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.003752 | | 2 1 2 1 | 1 3 2 4 | 44 27 | (+) 973 | 0.003213 | | 2 1 2 1 | 2 3 2 4 | 45 27 | (-) 1017 | 0.003843 | | 2 1 2 1 | 1 4 2 4 | 44 28 | (+) 974 | -0.004061 | | 2 1 2 1 | 1 4 2 4 | 44 28 | (-) 974 | -0.002768 | | 2 1 2 1 | 1 5 2 4 | 44 29 | (+) 975 | 0.003181 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (+) 1023 | -0.006171 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.006594 | | 2 1 2 1 | 1 2 2 5 | 44 34 | (-) 980 | -0.005900 | | 2 1 2 1 | 2 2 2 5 | 45 34 | (+) 1024 | 0.006178 | | 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.008587 | | 2 1 2 1 | 3 2 2 5 | 46 34 | (+) 1069 | 0.002663 | | 2 1 2 1 | 1 3 2 5 | 44 35 | (+) 981 | -0.005653 | | 2 1 2 1 | 1 3 2 5 | 44 35 | (-) 981 | 0.005391 | | 2 1 2 1 | 2 3 2 5 | 45 35 | (-) 1025 | -0.004878 | | 2 1 2 1 | 1 4 2 5 | 44 36 | (+) 982 | 0.003414 | | 2 1 2 1 | 2 4 2 5 | 45 36 | (+) 1026 | -0.003822 | | 2 1 2 1 | 2 5 2 5 | 45 37 | (+) 1027 | -0.006327 | | 2 1 2 1 | 2 6 2 5 | 45 38 | (+) 1028 | 0.004752 | | 3 1 3 1 | 1 1 2 4 | 50 25 | (+) 1250 | 0.006082 | | 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.003387 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (+) 1301 | 0.004095 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.003752 | | 3 1 3 1 | 1 3 2 4 | 50 27 | (+) 1252 | 0.003213 | | 3 1 3 1 | 2 3 2 4 | 51 27 | (-) 1302 | 0.003843 | | 3 1 3 1 | 1 4 2 4 | 50 28 | (+) 1253 | 0.004061 | | 3 1 3 1 | 1 4 2 4 | 50 28 | (-) 1253 | 0.002768 | | 3 1 3 1 | 1 5 2 4 | 50 29 | (+) 1254 | 0.003181 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (+) 1308 | -0.006171 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.006594 | | 3 1 3 1 | 1 2 2 5 | 50 34 | (-) 1259 | -0.005900 | | 3 1 3 1 | 2 2 2 5 | 51 34 | (+) 1309 | 0.006178 | | 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.008587 | | 3 1 3 1 | 3 2 2 5 | 52 34 | (+) 1360 | 0.002663 | | 3 1 3 1 | 1 3 2 5 | 50 35 | (+) 1260 | -0.005653 | | 3 1 3 1 | 1 3 2 5 | 50 35 | (-) 1260 | 0.005391 | | 3 1 3 1 | 2 3 2 5 | 51 35 | (-) 1310 | -0.004878 | | 3 1 3 1 | 1 4 2 5 | 50 36 | (+) 1261 | -0.003414 | | 3 1 3 1 | 2 4 2 5 | 51 36 | (+) 1311 | 0.003822 | | 3 1 3 1 | 2 5 2 5 | 51 37 | (+) 1312 | -0.006327 | | 3 1 3 1 | 2 6 2 5 | 51 38 | (+) 1313 | 0.004752 | | 2 2 2 2 | 3 1 2 2 | 46 44 | (-) 1079 | 0.003826 | | 3 2 3 2 | 1 1 2 2 | 50 44 | (+) 1269 | -0.012646 | | 3 2 3 2 | 2 1 2 2 | 51 44 | (+) 1319 | -0.003907 | | 3 2 3 2 | 1 2 2 2 | 50 45 | (+) 1270 | -0.003907 | | 3 2 3 2 | 2 2 2 2 | 51 45 | (+) 1320 | 0.007233 | | 3 3 3 3 | 3 1 2 2 | 52 50 | (-) 1376 | 0.003826 | | 2 2 1 1 | 2 1 4 4 | 11 10 | (-) 1443 | 0.003168 | | 2 2 1 1 | 2 1 5 4 | 14 10 | (+) 1479 | 0.002772 | | 2 2 1 1 | 2 1 5 4 | 14 10 | (-) 1479 | 0.008773 | | 2 2 1 1 | 1 2 5 4 | 13 11 | (-) 1467 | -0.005560 | | 2 2 1 1 | 2 1 5 5 | 14 13 | (-) 1482 | -0.008221 | | 2 2 1 1 | 3 1 5 5 | 15 13 | (-) 1496 | -0.003393 | | 1 2 2 1 | 1 1 2 4 | 24 10 | (-) 1664 | 0.003322 | | 1 2 2 1 | 2 1 2 4 | 25 10 | (-) 1688 | -0.009214 | | 1 2 2 1 | 3 1 2 4 | 26 10 | (-) 1713 | -0.004367 | | 1 2 2 1 | 4 1 2 4 | 27 10 | (-) 1739 | 0.013173 | | 1 2 2 1 | 5 1 2 4 | 28 10 | (-) 1766 | 0.005613 | | 1 2 2 1 | 2 2 2 4 | 25 11 | (-) 1689 | -0.004738 | | 1 2 2 1 | 2 1 2 5 | 25 13 | (-) 1691 | 0.006570 | | 1 2 2 1 | 3 1 2 5 | 26 13 | (-) 1716 | 0.002865 | | 1 2 2 1 | 4 1 2 5 | 27 13 | (-) 1742 | -0.009053 | | 1 2 2 1 | 6 1 2 5 | 29 13 | (-) 1797 | 0.004540 | | 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.004721 | | 1 2 2 1 | 2 2 2 5 | 25 14 | (-) 1692 | 0.005558 | | 1 2 2 1 | 5 2 2 5 | 28 14 | (-) 1770 | -0.004957 | | 1 2 2 1 | 4 3 2 5 | 27 15 | (-) 1744 | 0.002772 | | 4 2 3 1 | 1 1 2 4 | 33 10 | (+) 1916 | -0.004061 | | 4 2 3 1 | 1 1 2 4 | 33 10 | (-) 1916 | -0.013173 | | 4 2 3 1 | 1 1 2 5 | 33 13 | (+) 1919 | 0.003414 | | 4 2 3 1 | 1 1 2 5 | 33 13 | (-) 1919 | 0.009053 | | 4 2 3 1 | 1 2 2 5 | 33 14 | (+) 1920 | -0.003822 | | 4 2 3 1 | 1 3 2 5 | 33 15 | (-) 1921 | -0.002772 | | 1 1 2 2 | 4 2 2 2 | 27 25 | (-) 1754 | -0.003283 | | 1 1 2 2 | 5 2 2 2 | 28 25 | (-) 1781 | 0.002920 | | 1 1 2 2 | 5 4 2 2 | 28 27 | (-) 1783 | -0.004060 | | 4 1 3 2 | 1 2 2 2 | 33 25 | (-) 1931 | 0.003283 | | 4 1 3 2 | 1 4 2 2 | 33 27 | (+) 1933 | -0.011490 | | 4 1 3 2 | 1 5 2 2 | 33 28 | (-) 1934 | -0.004060 | | 3 3 1 1 | 2 1 4 4 | 11 10 | (-) 2004 | 0.003168 | | 3 3 1 1 | 2 1 5 4 | 14 10 | (+) 2040 | 0.002772 | | 3 3 1 1 | 2 1 5 4 | 14 10 | (-) 2040 | 0.008773 | | 3 3 1 1 | 1 2 5 4 | 13 11 | (-) 2028 | -0.005560 | | 3 3 1 1 | 2 1 5 5 | 14 13 | (-) 2043 | -0.008221 | | 3 3 1 1 | 3 1 5 5 | 15 13 | (-) 2057 | -0.003393 | | 4 3 2 1 | 1 1 2 4 | 17 10 | (+) 2085 | -0.004061 | | 4 3 2 1 | 1 1 2 4 | 17 10 | (-) 2085 | -0.013173 | | 4 3 2 1 | 1 1 2 5 | 17 13 | (+) 2088 | 0.003414 | | 4 3 2 1 | 1 1 2 5 | 17 13 | (-) 2088 | 0.009053 | | 4 3 2 1 | 1 2 2 5 | 17 14 | (+) 2089 | -0.003822 | | 4 3 2 1 | 1 3 2 5 | 17 15 | (-) 2090 | -0.002772 | | 1 3 3 1 | 1 1 2 4 | 26 10 | (-) 2274 | 0.003322 | | 1 3 3 1 | 2 1 2 4 | 27 10 | (-) 2300 | -0.009214 | | 1 3 3 1 | 3 1 2 4 | 28 10 | (-) 2327 | -0.004367 | | 1 3 3 1 | 4 1 2 4 | 29 10 | (-) 2355 | -0.013173 | | 1 3 3 1 | 5 1 2 4 | 30 10 | (-) 2384 | 0.005613 | | 1 3 3 1 | 2 2 2 4 | 27 11 | (-) 2301 | -0.004738 | | 1 3 3 1 | 2 1 2 5 | 27 13 | (-) 2303 | 0.006569 | | 1 3 3 1 | 3 1 2 5 | 28 13 | (-) 2330 | 0.002865 | | 1 3 3 1 | 4 1 2 5 | 29 13 | (-) 2358 | 0.009053 | | 1 3 3 1 | 6 1 2 5 | 31 13 | (-) 2417 | 0.004540 | | 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.004721 | | 1 3 3 1 | 2 2 2 5 | 27 14 | (-) 2304 | 0.005558 | | 1 3 3 1 | 5 2 2 5 | 30 14 | (-) 2388 | -0.004957 | | 1 3 3 1 | 4 3 2 5 | 29 15 | (-) 2360 | -0.002772 | | 1 4 3 2 | 2 1 2 2 | 27 17 | (-) 2307 | -0.003283 | | 1 4 3 2 | 5 1 2 2 | 30 17 | (-) 2391 | 0.004060 | | 1 1 3 3 | 4 2 2 2 | 29 27 | (-) 2372 | 0.003283 | | 1 1 3 3 | 5 2 2 2 | 30 27 | (-) 2401 | 0.002920 | | 1 1 3 3 | 5 4 2 2 | 30 29 | (-) 2403 | 0.004060 | | 3 4 2 1 | 1 1 2 4 | 9 4 | (-) 2540 | 0.002768 | | 2 4 3 1 | 1 1 2 4 | 15 4 | (-) 2609 | 0.002768 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.199556 Printed all double excitations greater than 0.002663 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= 0.764461 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.575585 15.662476 2 0.714067 19.430761 3 0.764462 20.802064 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.199445219267375 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6496 % Double Excitation Contribution (+/-): 0.2402 % / 1.1102 % ||T1||/||T2|| : 8.5472 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.972679 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | -0.035284 | | 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.026707 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.030945 | | 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.026707 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.030945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.198645 Printed all double excitations greater than 0.023241 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2009 % Double Excitation Contribution (+/-): 0.1104 % / 0.6886 % ||T1||/||T2|| : 11.1420 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 34 | | 0.917677 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.020104 | | 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.020160 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.021887 | | 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.018585 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.021887 | | 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.018585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9190 Printed all single excitations greater than 0.199199 Printed all double excitations greater than 0.017878 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5569 % Double Excitation Contribution (+/-): 0.1144 % / 0.3288 % ||T1||/||T2|| : 14.9889 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 34 | | 0.242259 | | 2 2 | 1 2 | 44 | | 0.661866 | | 3 3 | 1 2 | 50 | | 0.661866 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.005149 | | 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.007226 | | 1 1 1 1 | 3 2 5 4 | 35 26 | (-) 621 | 0.003614 | | 1 1 1 1 | 3 3 5 4 | 35 27 | (-) 622 | 0.002687 | | 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | -0.005176 | | 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | -0.002995 | | 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.006253 | | 1 1 1 1 | 6 2 5 5 | 38 34 | (-) 737 | -0.003249 | | 1 1 1 1 | 6 3 5 5 | 38 35 | (-) 738 | -0.002690 | | 2 1 2 1 | 1 1 2 4 | 44 25 | (+) 971 | 0.006082 | | 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.003387 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (+) 1016 | 0.004095 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.003752 | | 2 1 2 1 | 1 3 2 4 | 44 27 | (+) 973 | 0.003213 | | 2 1 2 1 | 2 3 2 4 | 45 27 | (-) 1017 | 0.003843 | | 2 1 2 1 | 1 4 2 4 | 44 28 | (+) 974 | -0.004061 | | 2 1 2 1 | 1 4 2 4 | 44 28 | (-) 974 | -0.002768 | | 2 1 2 1 | 1 5 2 4 | 44 29 | (+) 975 | 0.003181 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (+) 1023 | -0.006171 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.006594 | | 2 1 2 1 | 1 2 2 5 | 44 34 | (-) 980 | -0.005900 | | 2 1 2 1 | 2 2 2 5 | 45 34 | (+) 1024 | 0.006178 | | 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.008587 | | 2 1 2 1 | 3 2 2 5 | 46 34 | (+) 1069 | 0.002663 | | 2 1 2 1 | 1 3 2 5 | 44 35 | (+) 981 | -0.005653 | | 2 1 2 1 | 1 3 2 5 | 44 35 | (-) 981 | 0.005391 | | 2 1 2 1 | 2 3 2 5 | 45 35 | (-) 1025 | -0.004878 | | 2 1 2 1 | 1 4 2 5 | 44 36 | (+) 982 | 0.003414 | | 2 1 2 1 | 2 4 2 5 | 45 36 | (+) 1026 | -0.003822 | | 2 1 2 1 | 2 5 2 5 | 45 37 | (+) 1027 | -0.006327 | | 2 1 2 1 | 2 6 2 5 | 45 38 | (+) 1028 | 0.004752 | | 3 1 3 1 | 1 1 2 4 | 50 25 | (+) 1250 | 0.006082 | | 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.003387 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (+) 1301 | 0.004095 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.003752 | | 3 1 3 1 | 1 3 2 4 | 50 27 | (+) 1252 | 0.003213 | | 3 1 3 1 | 2 3 2 4 | 51 27 | (-) 1302 | 0.003843 | | 3 1 3 1 | 1 4 2 4 | 50 28 | (+) 1253 | 0.004061 | | 3 1 3 1 | 1 4 2 4 | 50 28 | (-) 1253 | 0.002768 | | 3 1 3 1 | 1 5 2 4 | 50 29 | (+) 1254 | 0.003181 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (+) 1308 | -0.006171 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.006594 | | 3 1 3 1 | 1 2 2 5 | 50 34 | (-) 1259 | -0.005900 | | 3 1 3 1 | 2 2 2 5 | 51 34 | (+) 1309 | 0.006178 | | 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.008587 | | 3 1 3 1 | 3 2 2 5 | 52 34 | (+) 1360 | 0.002663 | | 3 1 3 1 | 1 3 2 5 | 50 35 | (+) 1260 | -0.005653 | | 3 1 3 1 | 1 3 2 5 | 50 35 | (-) 1260 | 0.005391 | | 3 1 3 1 | 2 3 2 5 | 51 35 | (-) 1310 | -0.004878 | | 3 1 3 1 | 1 4 2 5 | 50 36 | (+) 1261 | -0.003414 | | 3 1 3 1 | 2 4 2 5 | 51 36 | (+) 1311 | 0.003822 | | 3 1 3 1 | 2 5 2 5 | 51 37 | (+) 1312 | -0.006327 | | 3 1 3 1 | 2 6 2 5 | 51 38 | (+) 1313 | 0.004752 | | 2 2 2 2 | 3 1 2 2 | 46 44 | (-) 1079 | 0.003826 | | 3 2 3 2 | 1 1 2 2 | 50 44 | (+) 1269 | -0.012646 | | 3 2 3 2 | 2 1 2 2 | 51 44 | (+) 1319 | -0.003907 | | 3 2 3 2 | 1 2 2 2 | 50 45 | (+) 1270 | -0.003907 | | 3 2 3 2 | 2 2 2 2 | 51 45 | (+) 1320 | 0.007233 | | 3 3 3 3 | 3 1 2 2 | 52 50 | (-) 1376 | 0.003826 | | 2 2 1 1 | 2 1 4 4 | 11 10 | (-) 1443 | 0.003168 | | 2 2 1 1 | 2 1 5 4 | 14 10 | (+) 1479 | 0.002772 | | 2 2 1 1 | 2 1 5 4 | 14 10 | (-) 1479 | 0.008773 | | 2 2 1 1 | 1 2 5 4 | 13 11 | (-) 1467 | -0.005560 | | 2 2 1 1 | 2 1 5 5 | 14 13 | (-) 1482 | -0.008221 | | 2 2 1 1 | 3 1 5 5 | 15 13 | (-) 1496 | -0.003393 | | 1 2 2 1 | 1 1 2 4 | 24 10 | (-) 1664 | 0.003322 | | 1 2 2 1 | 2 1 2 4 | 25 10 | (-) 1688 | -0.009214 | | 1 2 2 1 | 3 1 2 4 | 26 10 | (-) 1713 | -0.004367 | | 1 2 2 1 | 4 1 2 4 | 27 10 | (-) 1739 | 0.013173 | | 1 2 2 1 | 5 1 2 4 | 28 10 | (-) 1766 | 0.005613 | | 1 2 2 1 | 2 2 2 4 | 25 11 | (-) 1689 | -0.004738 | | 1 2 2 1 | 2 1 2 5 | 25 13 | (-) 1691 | 0.006569 | | 1 2 2 1 | 3 1 2 5 | 26 13 | (-) 1716 | 0.002865 | | 1 2 2 1 | 4 1 2 5 | 27 13 | (-) 1742 | -0.009053 | | 1 2 2 1 | 6 1 2 5 | 29 13 | (-) 1797 | 0.004540 | | 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.004721 | | 1 2 2 1 | 2 2 2 5 | 25 14 | (-) 1692 | 0.005558 | | 1 2 2 1 | 5 2 2 5 | 28 14 | (-) 1770 | -0.004957 | | 1 2 2 1 | 4 3 2 5 | 27 15 | (-) 1744 | 0.002772 | | 4 2 3 1 | 1 1 2 4 | 33 10 | (+) 1916 | -0.004061 | | 4 2 3 1 | 1 1 2 4 | 33 10 | (-) 1916 | -0.013173 | | 4 2 3 1 | 1 1 2 5 | 33 13 | (+) 1919 | 0.003414 | | 4 2 3 1 | 1 1 2 5 | 33 13 | (-) 1919 | 0.009053 | | 4 2 3 1 | 1 2 2 5 | 33 14 | (+) 1920 | -0.003822 | | 4 2 3 1 | 1 3 2 5 | 33 15 | (-) 1921 | -0.002772 | | 1 1 2 2 | 4 2 2 2 | 27 25 | (-) 1754 | -0.003283 | | 1 1 2 2 | 5 2 2 2 | 28 25 | (-) 1781 | 0.002920 | | 1 1 2 2 | 5 4 2 2 | 28 27 | (-) 1783 | -0.004060 | | 4 1 3 2 | 1 2 2 2 | 33 25 | (-) 1931 | 0.003283 | | 4 1 3 2 | 1 4 2 2 | 33 27 | (+) 1933 | -0.011490 | | 4 1 3 2 | 1 5 2 2 | 33 28 | (-) 1934 | -0.004060 | | 3 3 1 1 | 2 1 4 4 | 11 10 | (-) 2004 | 0.003168 | | 3 3 1 1 | 2 1 5 4 | 14 10 | (+) 2040 | 0.002772 | | 3 3 1 1 | 2 1 5 4 | 14 10 | (-) 2040 | 0.008773 | | 3 3 1 1 | 1 2 5 4 | 13 11 | (-) 2028 | -0.005560 | | 3 3 1 1 | 2 1 5 5 | 14 13 | (-) 2043 | -0.008221 | | 3 3 1 1 | 3 1 5 5 | 15 13 | (-) 2057 | -0.003393 | | 4 3 2 1 | 1 1 2 4 | 17 10 | (+) 2085 | -0.004061 | | 4 3 2 1 | 1 1 2 4 | 17 10 | (-) 2085 | -0.013173 | | 4 3 2 1 | 1 1 2 5 | 17 13 | (+) 2088 | 0.003414 | | 4 3 2 1 | 1 1 2 5 | 17 13 | (-) 2088 | 0.009053 | | 4 3 2 1 | 1 2 2 5 | 17 14 | (+) 2089 | -0.003822 | | 4 3 2 1 | 1 3 2 5 | 17 15 | (-) 2090 | -0.002772 | | 1 3 3 1 | 1 1 2 4 | 26 10 | (-) 2274 | 0.003322 | | 1 3 3 1 | 2 1 2 4 | 27 10 | (-) 2300 | -0.009214 | | 1 3 3 1 | 3 1 2 4 | 28 10 | (-) 2327 | -0.004367 | | 1 3 3 1 | 4 1 2 4 | 29 10 | (-) 2355 | -0.013173 | | 1 3 3 1 | 5 1 2 4 | 30 10 | (-) 2384 | 0.005613 | | 1 3 3 1 | 2 2 2 4 | 27 11 | (-) 2301 | -0.004738 | | 1 3 3 1 | 2 1 2 5 | 27 13 | (-) 2303 | 0.006569 | | 1 3 3 1 | 3 1 2 5 | 28 13 | (-) 2330 | 0.002865 | | 1 3 3 1 | 4 1 2 5 | 29 13 | (-) 2358 | 0.009053 | | 1 3 3 1 | 6 1 2 5 | 31 13 | (-) 2417 | 0.004540 | | 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.004721 | | 1 3 3 1 | 2 2 2 5 | 27 14 | (-) 2304 | 0.005558 | | 1 3 3 1 | 5 2 2 5 | 30 14 | (-) 2388 | -0.004957 | | 1 3 3 1 | 4 3 2 5 | 29 15 | (-) 2360 | -0.002772 | | 1 4 3 2 | 2 1 2 2 | 27 17 | (-) 2307 | -0.003283 | | 1 4 3 2 | 5 1 2 2 | 30 17 | (-) 2391 | 0.004060 | | 1 1 3 3 | 4 2 2 2 | 29 27 | (-) 2372 | 0.003283 | | 1 1 3 3 | 5 2 2 2 | 30 27 | (-) 2401 | 0.002920 | | 1 1 3 3 | 5 4 2 2 | 30 29 | (-) 2403 | 0.004060 | | 3 4 2 1 | 1 1 2 4 | 9 4 | (-) 2540 | 0.002768 | | 2 4 3 1 | 1 1 2 4 | 15 4 | (-) 2609 | 0.002768 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.199556 Printed all double excitations greater than 0.002663 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= 0.714067 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.575604 15.662991 2 0.714092 19.431445 Converged root to diff. -0.000025 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.249814534061215 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6519 % Double Excitation Contribution (+/-): 0.2397 % / 1.1084 % ||T1||/||T2|| : 8.5545 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.972695 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | -0.035254 | | 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.026672 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.030921 | | 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.026672 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.030921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.198647 Printed all double excitations greater than 0.023221 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2017 % Double Excitation Contribution (+/-): 0.1103 % / 0.6880 % ||T1||/||T2|| : 11.1474 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 34 | | 0.917687 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.020094 | | 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.020150 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.021879 | | 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.018576 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.021879 | | 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.018576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9190 Printed all single excitations greater than 0.199200 Printed all double excitations greater than 0.017870 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.575604 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.575661 15.664546 Converged root to diff. -0.000057 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.388245527404194 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6588 % Double Excitation Contribution (+/-): 0.2386 % / 1.1026 % ||T1||/||T2|| : 8.5768 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.972735 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | -0.035163 | | 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.026569 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.030836 | | 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.026569 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.030836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.198654 Printed all double excitations greater than 0.023162 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2310 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.850320 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4129742906 11.2376020897 2 0.6172277389 16.7956211479 3 0.8489395551 23.1008204041 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.550932725413702 @@ 2 2 -459.346679277103476 @@ 2 3 -459.114967460919445 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8162 % Double Excitation Contribution : 3.1838 % ||T1||/||T2|| : 5.5144 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.980344 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | -0.043291 | | 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.070757 | | 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | -0.039007 | | 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.053274 | | 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.047580 | | 1 2 2 2 | 1 2 2 1 | 24 42 | 1377 | 0.035812 | | 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | -0.035812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.196790 Printed all double excitations greater than 0.035686 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3447 % Double Excitation Contribution : 2.6553 % ||T1||/||T2|| : 6.0548 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 25 | | 0.972043 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.041952 | | 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.061823 | | 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | 0.034738 | | 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | -0.034738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.197327 Printed all double excitations greater than 0.032590 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7357 % Double Excitation Contribution : 4.2643 % ||T1||/||T2|| : 4.7382 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 2 | 26 | | 0.967827 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.062068 | | 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | -0.054832 | | 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.044499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.195689 Printed all double excitations greater than 0.041301 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= 0.848940 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.412975 11.237614 2 0.617229 16.795654 3 0.848940 23.100838 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.114966810384942 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8162 % Double Excitation Contribution : 3.1838 % ||T1||/||T2|| : 5.5144 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.980344 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | -0.043291 | | 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.070757 | | 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | -0.039007 | | 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.053274 | | 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.047580 | | 1 2 2 2 | 1 2 2 1 | 24 42 | 1377 | 0.035812 | | 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | -0.035812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.196790 Printed all double excitations greater than 0.035687 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3447 % Double Excitation Contribution : 2.6553 % ||T1||/||T2|| : 6.0548 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 25 | | 0.972043 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.041952 | | 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.061823 | | 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | 0.034738 | | 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | -0.034738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.197327 Printed all double excitations greater than 0.032590 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7357 % Double Excitation Contribution : 4.2643 % ||T1||/||T2|| : 4.7382 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 2 | 26 | | 0.967827 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.062068 | | 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | -0.054832 | | 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.044499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.195689 Printed all double excitations greater than 0.041301 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= 0.617229 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.413092 11.240799 2 0.617426 16.801007 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= 0.617426 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.413092 11.240798 2 0.617426 16.801003 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.346481489373275 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8398 % Double Excitation Contribution : 3.1602 % ||T1||/||T2|| : 5.5356 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.980466 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | -0.043081 | | 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.070438 | | 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | -0.038871 | | 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.052946 | | 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.047343 | | 1 2 2 2 | 1 2 2 1 | 24 42 | 1377 | 0.035757 | | 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | -0.035757 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.196814 Printed all double excitations greater than 0.035554 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3551 % Double Excitation Contribution : 2.6449 % ||T1||/||T2|| : 6.0670 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 25 | | 0.972093 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.041879 | | 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.061651 | | 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | 0.034705 | | 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | -0.034705 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.197337 Printed all double excitations greater than 0.032526 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.413092 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.413186 11.243350 Converged root to diff. -0.000094 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -459.550721501926432 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8575 % Double Excitation Contribution : 3.1425 % ||T1||/||T2|| : 5.5517 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.980557 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | -0.042927 | | 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.070197 | | 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | -0.038775 | | 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.052701 | | 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.047162 | | 1 2 2 2 | 1 2 2 1 | 24 42 | 1377 | 0.035713 | | 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | -0.035713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.196832 Printed all double excitations greater than 0.035454 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4587 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.822891 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3985205761 10.8442965125 2 0.5668717114 15.4253639358 3 0.8218151566 22.3627279768 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.565386439867154 @@ 2 2 -459.397035304621340 @@ 2 3 -459.142091859355446 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0899 % Double Excitation Contribution (+/-): 0.1971 % / 0.7130 % ||T1||/||T2|| : 10.4345 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.985423 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | 0.021677 | | 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.032668 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | -0.020962 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.026901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.199088 Printed all double excitations greater than 0.019080 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4373 % Double Excitation Contribution (+/-): 0.0803 % / 0.4824 % ||T1||/||T2|| : 13.2930 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 25 | | 0.973118 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | 0.015591 | | 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | 0.018276 | | 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | 0.018065 | | 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | -0.018065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.199436 Printed all double excitations greater than 0.015003 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9628 % Double Excitation Contribution (+/-): 0.1527 % / 0.8845 % ||T1||/||T2|| : 9.7680 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 2 | 26 | | 0.971070 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | -0.020595 | | 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.034015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.198960 Printed all double excitations greater than 0.020368 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= 0.821815 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.398520 10.844292 2 0.566872 15.425381 3 0.821815 22.362729 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.142091816883067 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0899 % Double Excitation Contribution (+/-): 0.1971 % / 0.7130 % ||T1||/||T2|| : 10.4345 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.985423 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | 0.021677 | | 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.032668 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | -0.020962 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.026901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.199088 Printed all double excitations greater than 0.019080 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4373 % Double Excitation Contribution (+/-): 0.0803 % / 0.4824 % ||T1||/||T2|| : 13.2930 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 25 | | 0.973118 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | 0.015591 | | 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | 0.018276 | | 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | 0.018065 | | 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | -0.018065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.199436 Printed all double excitations greater than 0.015003 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9628 % Double Excitation Contribution (+/-): 0.1527 % / 0.8845 % ||T1||/||T2|| : 9.7681 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 2 | 26 | | 0.971070 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | -0.020595 | | 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.034015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.198960 Printed all double excitations greater than 0.020368 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= 0.566872 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.398636 10.847433 2 0.567060 15.430478 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= 0.567060 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.398636 10.847434 2 0.567060 15.430475 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.396847468704550 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0972 % Double Excitation Contribution (+/-): 0.1955 % / 0.7073 % ||T1||/||T2|| : 10.4772 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.985464 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | 0.021564 | | 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.032507 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | -0.020804 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.026728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.199095 Printed all double excitations greater than 0.019003 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4395 % Double Excitation Contribution (+/-): 0.0800 % / 0.4805 % ||T1||/||T2|| : 13.3199 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 25 | | 0.973125 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | 0.015570 | | 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | 0.018236 | | 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | 0.018046 | | 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | -0.018046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.199439 Printed all double excitations greater than 0.014973 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.398636 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.398706 10.849340 Converged root to diff. -0.000070 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -459.565201079813107 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1013 % Double Excitation Contribution (+/-): 0.1946 % / 0.7042 % ||T1||/||T2|| : 10.5008 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.985490 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | 0.021502 | | 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.032423 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | -0.020725 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.026640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.199099 Printed all double excitations greater than 0.018960 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2310 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.850320 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4129742906 11.2376020897 2 0.6172277389 16.7956211479 3 0.8489395551 23.1008204041 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.550932725413702 @@ 3 2 -459.346679277103476 @@ 3 3 -459.114967460919445 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8162 % Double Excitation Contribution : 3.1838 % ||T1||/||T2|| : 5.5144 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.980344 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | -0.035812 | | 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.047580 | | 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.043291 | | 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.053274 | | 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.070757 | | 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | -0.039007 | | 1 2 3 2 | 4 2 2 2 | 29 45 | 1481 | -0.035812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.196790 Printed all double excitations greater than 0.035686 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3447 % Double Excitation Contribution : 2.6553 % ||T1||/||T2|| : 6.0548 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 27 | | 0.972043 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | -0.034738 | | 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.041952 | | 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.061823 | | 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | -0.034738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.197327 Printed all double excitations greater than 0.032590 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7357 % Double Excitation Contribution : 4.2643 % ||T1||/||T2|| : 4.7382 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 2 | 28 | | 0.967827 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | -0.054832 | | 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.044499 | | 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | 0.062068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.195689 Printed all double excitations greater than 0.041301 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= 0.848940 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.412975 11.237614 2 0.617229 16.795654 3 0.848940 23.100838 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.114966810384942 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8162 % Double Excitation Contribution : 3.1838 % ||T1||/||T2|| : 5.5144 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.980344 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | -0.035812 | | 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.047580 | | 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.043291 | | 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.053274 | | 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.070757 | | 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | -0.039007 | | 1 2 3 2 | 4 2 2 2 | 29 45 | 1481 | -0.035812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.196790 Printed all double excitations greater than 0.035687 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3447 % Double Excitation Contribution : 2.6553 % ||T1||/||T2|| : 6.0548 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 27 | | 0.972043 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | -0.034738 | | 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.041952 | | 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.061823 | | 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | -0.034738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.197327 Printed all double excitations greater than 0.032590 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7357 % Double Excitation Contribution : 4.2643 % ||T1||/||T2|| : 4.7382 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 2 | 28 | | 0.967827 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | -0.054832 | | 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.044499 | | 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | 0.062068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.195689 Printed all double excitations greater than 0.041301 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= 0.617229 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.413092 11.240799 2 0.617426 16.801007 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= 0.617426 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.413092 11.240798 2 0.617426 16.801003 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.346481489373275 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8398 % Double Excitation Contribution : 3.1602 % ||T1||/||T2|| : 5.5356 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.980466 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | -0.035757 | | 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.047343 | | 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.043081 | | 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.052946 | | 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.070438 | | 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | -0.038871 | | 1 2 3 2 | 4 2 2 2 | 29 45 | 1481 | -0.035757 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.196814 Printed all double excitations greater than 0.035554 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3551 % Double Excitation Contribution : 2.6449 % ||T1||/||T2|| : 6.0670 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 27 | | 0.972093 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | -0.034705 | | 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.041879 | | 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.061651 | | 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | -0.034705 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.197337 Printed all double excitations greater than 0.032526 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.413092 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.413186 11.243350 Converged root to diff. -0.000094 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -459.550721501926432 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8575 % Double Excitation Contribution : 3.1425 % ||T1||/||T2|| : 5.5517 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.980557 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | -0.035713 | | 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.047162 | | 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.042927 | | 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.052701 | | 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.070197 | | 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | -0.038775 | | 1 2 3 2 | 4 2 2 2 | 29 45 | 1481 | -0.035713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.196832 Printed all double excitations greater than 0.035454 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4587 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.822891 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3985205761 10.8442965125 2 0.5668717114 15.4253639358 3 0.8218151566 22.3627279768 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.565386439867154 @@ 3 2 -459.397035304621284 @@ 3 3 -459.142091859355389 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0899 % Double Excitation Contribution (+/-): 0.1971 % / 0.7130 % ||T1||/||T2|| : 10.4345 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.985423 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.021677 | | 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.026901 | | 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.032668 | | 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | 0.020962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.199088 Printed all double excitations greater than 0.019080 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4373 % Double Excitation Contribution (+/-): 0.0803 % / 0.4824 % ||T1||/||T2|| : 13.2930 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 27 | | 0.973118 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | 0.015591 | | 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | -0.018065 | | 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | 0.018276 | | 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | -0.018065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.199436 Printed all double excitations greater than 0.015003 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9628 % Double Excitation Contribution (+/-): 0.1527 % / 0.8845 % ||T1||/||T2|| : 9.7680 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 2 | 28 | | 0.971070 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.020595 | | 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | -0.034015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.198960 Printed all double excitations greater than 0.020368 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= 0.821815 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.398520 10.844292 2 0.566872 15.425381 3 0.821815 22.362729 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.142091816883067 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0899 % Double Excitation Contribution (+/-): 0.1971 % / 0.7130 % ||T1||/||T2|| : 10.4345 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.985423 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.021677 | | 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.026901 | | 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.032668 | | 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | 0.020962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.199088 Printed all double excitations greater than 0.019080 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4373 % Double Excitation Contribution (+/-): 0.0803 % / 0.4824 % ||T1||/||T2|| : 13.2930 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 27 | | 0.973118 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | 0.015591 | | 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | -0.018065 | | 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | 0.018276 | | 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | -0.018065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.199436 Printed all double excitations greater than 0.015003 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9628 % Double Excitation Contribution (+/-): 0.1527 % / 0.8845 % ||T1||/||T2|| : 9.7681 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 2 | 28 | | 0.971070 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.020595 | | 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | -0.034015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.198960 Printed all double excitations greater than 0.020368 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= 0.566872 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.398636 10.847433 2 0.567060 15.430478 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= 0.567060 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.398636 10.847434 2 0.567060 15.430475 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.396847468704550 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0972 % Double Excitation Contribution (+/-): 0.1955 % / 0.7073 % ||T1||/||T2|| : 10.4772 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.985464 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.021564 | | 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.026728 | | 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.032507 | | 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | 0.020804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.199095 Printed all double excitations greater than 0.019003 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4395 % Double Excitation Contribution (+/-): 0.0800 % / 0.4805 % ||T1||/||T2|| : 13.3199 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 27 | | 0.973125 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | 0.015570 | | 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | -0.018046 | | 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | 0.018236 | | 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | -0.018046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.199439 Printed all double excitations greater than 0.014973 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.398636 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.398706 10.849340 Converged root to diff. -0.000070 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -459.565201079813107 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1013 % Double Excitation Contribution (+/-): 0.1946 % / 0.7042 % ||T1||/||T2|| : 10.5008 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.985490 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.021502 | | 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.026640 | | 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.032423 | | 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | 0.020725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.199099 Printed all double excitations greater than 0.018960 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1990 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.926223 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8417395504 22.9048983113 2 0.8432849067 22.9469495942 3 0.9242376323 25.1497853136 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.122167465567941 @@ 4 2 -459.120622109309124 @@ 4 3 -459.039669383699106 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.9049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0510 % Double Excitation Contribution : 2.9490 % ||T1||/||T2|| : 5.7367 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | -0.692873 | | 3 2 | 1 2 | 9 | | 0.692873 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | 0.022089 | | 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | -0.012019 | | 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | 0.012019 | | 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | -0.021179 | | 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | -0.008164 | | 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | -0.022089 | | 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | 0.021179 | | 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | 0.008164 | | 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | -0.016364 | | 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.032136 | | 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.032136 | | 1 2 3 1 | 8 2 1 4 | 25 11 | 355 | 0.006882 | | 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.010531 | | 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | -0.020656 | | 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | 0.020656 | | 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.015834 | | 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | 0.010586 | | 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | 0.011511 | | 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.032136 | | 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | -0.020656 | | 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.015834 | | 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | 0.016364 | | 3 1 1 2 | 2 4 4 2 | 11 27 | 869 | -0.006882 | | 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | -0.010531 | | 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | -0.010586 | | 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.032136 | | 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | -0.020656 | | 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | -0.011511 | | 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.032111 | | 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | 0.018293 | | 1 1 3 2 | 1 2 2 1 | 26 17 | 554 | -0.009550 | | 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | -0.026549 | | 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.018557 | | 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | -0.032111 | | 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.032111 | | 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.018557 | | 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | 0.018293 | | 1 1 3 2 | 3 4 2 2 | 28 27 | 886 | -0.008413 | | 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | -0.018293 | | 1 1 3 2 | 2 5 2 2 | 27 28 | 918 | -0.009550 | | 1 1 3 2 | 8 5 2 2 | 33 28 | 924 | 0.009550 | | 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | -0.032111 | | 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | 0.018293 | | 1 1 3 2 | 1 6 2 2 | 26 29 | 950 | -0.009550 | | 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | -0.026549 | | 1 1 3 2 | 8 7 1 2 | 25 30 | 982 | 0.008413 | | 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | -0.026549 | | 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | 0.026549 | | 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | -0.023411 | | 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | 0.018578 | | 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | 0.023411 | | 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | -0.022337 | | 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.011813 | | 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.007723 | | 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | 0.015012 | | 4 1 1 1 | 1 2 3 5 | 3 34 | 1653 | -0.007013 | | 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | 0.008640 | | 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | -0.013343 | | 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | -0.018578 | | 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | -0.022337 | | 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | -0.007374 | | 3 1 2 1 | 3 6 1 4 | 8 30 | 1590 | 0.007322 | | 3 1 2 1 | 2 6 2 4 | 10 30 | 1592 | 0.007166 | | 3 1 2 1 | 3 7 1 4 | 8 31 | 1607 | -0.007504 | | 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | 0.015012 | | 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | 0.023411 | | 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | -0.018578 | | 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | 0.023411 | | 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | 0.022337 | | 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | 0.007374 | | 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | -0.008640 | | 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | 0.013343 | | 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | -0.018578 | | 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | 0.022337 | | 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | 0.011813 | | 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.007723 | | 3 3 2 3 | 3 3 1 1 | 8 49 | 1913 | 0.007504 | | 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | -0.015012 | | 2 3 3 3 | 3 2 1 1 | 14 48 | 1902 | -0.007322 | | 2 3 3 3 | 2 2 2 1 | 16 48 | 1904 | -0.007166 | | 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | -0.015012 | | 2 3 3 3 | 1 3 2 2 | 15 52 | 1971 | 0.007013 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.197029 Printed all double excitations greater than 0.006869 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8373 % Double Excitation Contribution : 3.1627 % ||T1||/||T2|| : 5.5334 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.693846 | | 3 2 | 1 2 | 9 | | 0.693846 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.046764 | | 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.046764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.196812 Printed all double excitations greater than 0.035568 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.1498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3743 % Double Excitation Contribution : 2.6257 % ||T1||/||T2|| : 6.0898 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 16 | | -0.694332 | | 3 2 | 2 2 | 10 | | 0.694332 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 2 2 2 4 | 27 11 | 357 | 0.034346 | | 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | -0.034346 | | 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | 0.034346 | | 3 1 1 2 | 2 6 4 2 | 11 29 | 935 | 0.034346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.197357 Printed all double excitations greater than 0.032408 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.924238 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.841741 22.904938 2 0.843287 22.946999 3 0.924239 25.149829 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.039667793034369 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.9049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0510 % Double Excitation Contribution : 2.9490 % ||T1||/||T2|| : 5.7367 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | -0.692873 | | 3 2 | 1 2 | 9 | | 0.692873 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | 0.022089 | | 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | -0.012019 | | 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | 0.012019 | | 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | -0.021179 | | 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | -0.008164 | | 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | -0.022089 | | 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | 0.021179 | | 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | 0.008164 | | 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | -0.016364 | | 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.032136 | | 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.032136 | | 1 2 3 1 | 8 2 1 4 | 25 11 | 355 | 0.006882 | | 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.010531 | | 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | -0.020656 | | 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | 0.020656 | | 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.015834 | | 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | 0.010586 | | 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | 0.011511 | | 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.032136 | | 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | -0.020656 | | 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.015834 | | 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | 0.016364 | | 3 1 1 2 | 2 4 4 2 | 11 27 | 869 | -0.006882 | | 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | -0.010531 | | 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | -0.010586 | | 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.032136 | | 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | -0.020656 | | 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | -0.011511 | | 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.032111 | | 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | 0.018293 | | 1 1 3 2 | 1 2 2 1 | 26 17 | 554 | -0.009550 | | 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | -0.026549 | | 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.018557 | | 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | -0.032111 | | 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.032111 | | 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.018557 | | 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | 0.018293 | | 1 1 3 2 | 3 4 2 2 | 28 27 | 886 | -0.008413 | | 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | -0.018293 | | 1 1 3 2 | 2 5 2 2 | 27 28 | 918 | -0.009550 | | 1 1 3 2 | 8 5 2 2 | 33 28 | 924 | 0.009550 | | 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | -0.032111 | | 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | 0.018293 | | 1 1 3 2 | 1 6 2 2 | 26 29 | 950 | -0.009550 | | 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | -0.026549 | | 1 1 3 2 | 8 7 1 2 | 25 30 | 982 | 0.008413 | | 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | -0.026549 | | 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | 0.026549 | | 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | -0.023411 | | 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | 0.018578 | | 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | 0.023411 | | 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | -0.022337 | | 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.011813 | | 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.007723 | | 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | 0.015012 | | 4 1 1 1 | 1 2 3 5 | 3 34 | 1653 | -0.007013 | | 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | 0.008640 | | 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | -0.013343 | | 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | -0.018578 | | 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | -0.022337 | | 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | -0.007374 | | 3 1 2 1 | 3 6 1 4 | 8 30 | 1590 | 0.007322 | | 3 1 2 1 | 2 6 2 4 | 10 30 | 1592 | 0.007166 | | 3 1 2 1 | 3 7 1 4 | 8 31 | 1607 | -0.007504 | | 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | 0.015012 | | 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | 0.023411 | | 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | -0.018578 | | 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | 0.023411 | | 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | 0.022337 | | 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | 0.007374 | | 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | -0.008640 | | 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | 0.013343 | | 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | -0.018578 | | 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | 0.022337 | | 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | 0.011813 | | 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.007723 | | 3 3 2 3 | 3 3 1 1 | 8 49 | 1913 | 0.007504 | | 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | -0.015012 | | 2 3 3 3 | 3 2 1 1 | 14 48 | 1902 | -0.007322 | | 2 3 3 3 | 2 2 2 1 | 16 48 | 1904 | -0.007166 | | 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | -0.015012 | | 2 3 3 3 | 1 3 2 2 | 15 52 | 1971 | 0.007013 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.197029 Printed all double excitations greater than 0.006869 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8373 % Double Excitation Contribution : 3.1627 % ||T1||/||T2|| : 5.5334 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.693846 | | 3 2 | 1 2 | 9 | | 0.693846 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.046764 | | 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.046764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.196812 Printed all double excitations greater than 0.035568 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.1498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3743 % Double Excitation Contribution : 2.6257 % ||T1||/||T2|| : 6.0898 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 16 | | -0.694332 | | 3 2 | 2 2 | 10 | | 0.694332 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 2 2 2 4 | 27 11 | 357 | 0.034346 | | 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | -0.034346 | | 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | 0.034346 | | 3 1 1 2 | 2 6 4 2 | 11 29 | 935 | 0.034346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.197357 Printed all double excitations greater than 0.032408 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.843287 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.841805 22.906668 2 0.843363 22.949072 Converged root to diff. -0.000076 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.120544114103325 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.9067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0556 % Double Excitation Contribution : 2.9444 % ||T1||/||T2|| : 5.7414 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | -0.692893 | | 3 2 | 1 2 | 9 | | 0.692893 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | 0.022082 | | 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | -0.012007 | | 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | 0.012007 | | 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | -0.021168 | | 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | -0.008163 | | 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | -0.022082 | | 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | 0.021168 | | 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | 0.008163 | | 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | -0.016355 | | 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.032124 | | 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.032124 | | 1 2 3 1 | 8 2 1 4 | 25 11 | 355 | 0.006879 | | 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.010518 | | 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | -0.020646 | | 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | 0.020646 | | 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.015836 | | 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | 0.010581 | | 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | 0.011509 | | 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.032124 | | 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | -0.020646 | | 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.015836 | | 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | 0.016355 | | 3 1 1 2 | 2 4 4 2 | 11 27 | 869 | -0.006879 | | 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | -0.010518 | | 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | -0.010581 | | 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.032124 | | 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | -0.020646 | | 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | -0.011509 | | 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.032083 | | 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | 0.018269 | | 1 1 3 2 | 1 2 2 1 | 26 17 | 554 | -0.009551 | | 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | -0.026540 | | 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.018401 | | 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | -0.032083 | | 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.032083 | | 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.018401 | | 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | 0.018269 | | 1 1 3 2 | 3 4 2 2 | 28 27 | 886 | -0.008398 | | 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | -0.018269 | | 1 1 3 2 | 2 5 2 2 | 27 28 | 918 | -0.009551 | | 1 1 3 2 | 8 5 2 2 | 33 28 | 924 | 0.009551 | | 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | -0.032083 | | 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | 0.018269 | | 1 1 3 2 | 1 6 2 2 | 26 29 | 950 | -0.009551 | | 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | -0.026540 | | 1 1 3 2 | 8 7 1 2 | 25 30 | 982 | 0.008398 | | 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | -0.026540 | | 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | 0.026540 | | 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | -0.023396 | | 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | 0.018565 | | 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | 0.023396 | | 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | -0.022321 | | 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.011808 | | 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.007716 | | 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | 0.015003 | | 4 1 1 1 | 1 2 3 5 | 3 34 | 1653 | -0.007012 | | 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | 0.008624 | | 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | -0.013334 | | 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | -0.018565 | | 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | -0.022321 | | 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | -0.007366 | | 3 1 2 1 | 3 6 1 4 | 8 30 | 1590 | 0.007296 | | 3 1 2 1 | 2 6 2 4 | 10 30 | 1592 | 0.007163 | | 3 1 2 1 | 3 7 1 4 | 8 31 | 1607 | -0.007500 | | 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | 0.015003 | | 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | 0.023396 | | 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | -0.018565 | | 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | 0.023396 | | 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | 0.022321 | | 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | 0.007366 | | 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | -0.008624 | | 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | 0.013334 | | 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | -0.018565 | | 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | 0.022321 | | 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | 0.011808 | | 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.007716 | | 3 3 2 3 | 3 3 1 1 | 8 49 | 1913 | 0.007500 | | 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | -0.015003 | | 2 3 3 3 | 3 2 1 1 | 14 48 | 1902 | -0.007296 | | 2 3 3 3 | 2 2 2 1 | 16 48 | 1904 | -0.007163 | | 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | -0.015003 | | 2 3 3 3 | 1 3 2 2 | 15 52 | 1971 | 0.007012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.197034 Printed all double excitations greater than 0.006864 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8506 % Double Excitation Contribution : 3.1494 % ||T1||/||T2|| : 5.5455 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.693891 | | 3 2 | 1 2 | 9 | | 0.693891 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.046332 | | 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.046332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.196825 Printed all double excitations greater than 0.035493 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.841805 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.841806 22.906696 Converged root to diff. -0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.122101391011483 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.9067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0556 % Double Excitation Contribution : 2.9444 % ||T1||/||T2|| : 5.7414 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | -0.692893 | | 3 2 | 1 2 | 9 | | 0.692893 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | 0.022082 | | 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | -0.012007 | | 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | 0.012007 | | 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | -0.021168 | | 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | -0.008163 | | 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | -0.022082 | | 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | 0.021168 | | 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | 0.008163 | | 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | -0.016355 | | 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.032124 | | 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.032124 | | 1 2 3 1 | 8 2 1 4 | 25 11 | 355 | 0.006879 | | 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.010518 | | 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | -0.020646 | | 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | 0.020646 | | 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.015836 | | 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | 0.010581 | | 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | 0.011509 | | 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.032124 | | 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | -0.020646 | | 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.015836 | | 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | 0.016355 | | 3 1 1 2 | 2 4 4 2 | 11 27 | 869 | -0.006879 | | 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | -0.010518 | | 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | -0.010581 | | 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.032124 | | 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | -0.020646 | | 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | -0.011509 | | 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.032083 | | 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | 0.018269 | | 1 1 3 2 | 1 2 2 1 | 26 17 | 554 | -0.009551 | | 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | -0.026540 | | 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.018401 | | 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | -0.032083 | | 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.032083 | | 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.018401 | | 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | 0.018269 | | 1 1 3 2 | 3 4 2 2 | 28 27 | 886 | -0.008398 | | 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | -0.018269 | | 1 1 3 2 | 2 5 2 2 | 27 28 | 918 | -0.009551 | | 1 1 3 2 | 8 5 2 2 | 33 28 | 924 | 0.009551 | | 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | -0.032083 | | 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | 0.018269 | | 1 1 3 2 | 1 6 2 2 | 26 29 | 950 | -0.009551 | | 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | -0.026540 | | 1 1 3 2 | 8 7 1 2 | 25 30 | 982 | 0.008398 | | 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | -0.026540 | | 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | 0.026540 | | 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | -0.023396 | | 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | 0.018565 | | 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | 0.023396 | | 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | -0.022321 | | 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.011808 | | 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.007716 | | 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | 0.015003 | | 4 1 1 1 | 1 2 3 5 | 3 34 | 1653 | -0.007012 | | 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | 0.008624 | | 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | -0.013334 | | 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | -0.018565 | | 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | -0.022321 | | 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | -0.007366 | | 3 1 2 1 | 3 6 1 4 | 8 30 | 1590 | 0.007296 | | 3 1 2 1 | 2 6 2 4 | 10 30 | 1592 | 0.007163 | | 3 1 2 1 | 3 7 1 4 | 8 31 | 1607 | -0.007500 | | 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | 0.015003 | | 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | 0.023396 | | 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | -0.018565 | | 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | 0.023396 | | 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | 0.022321 | | 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | 0.007366 | | 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | -0.008624 | | 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | 0.013334 | | 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | -0.018565 | | 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | 0.022321 | | 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | 0.011808 | | 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.007716 | | 3 3 2 3 | 3 3 1 1 | 8 49 | 1913 | 0.007500 | | 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | -0.015003 | | 2 3 3 3 | 3 2 1 1 | 14 48 | 1902 | -0.007296 | | 2 3 3 3 | 2 2 2 1 | 16 48 | 1904 | -0.007163 | | 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | -0.015003 | | 2 3 3 3 | 1 3 2 2 | 15 52 | 1971 | 0.007012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.197034 Printed all double excitations greater than 0.006864 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3963 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.887185 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8070814839 21.9618043470 2 0.8430156884 22.9396237908 3 0.8853963465 24.0928601631 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.156825532097059 @@ 4 2 -459.120891327635945 @@ 4 3 -459.078510669475293 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.9618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3345 % Double Excitation Contribution (+/-): 0.0983 % / 0.5672 % ||T1||/||T2|| : 12.2172 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.699957 | | 3 2 | 1 2 | 9 | | 0.699957 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | -0.016695 | | 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | -0.016695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.199333 Printed all double excitations greater than 0.016316 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9993 % Double Excitation Contribution (+/-): 0.1576 % / 0.8431 % ||T1||/||T2|| : 9.9466 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | -0.700443 | | 3 2 | 1 2 | 9 | | 0.700443 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | -0.027253 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | -0.023901 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.027253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.198997 Printed all double excitations greater than 0.020007 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.0929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4673 % Double Excitation Contribution (+/-): 0.0701 % / 0.4626 % ||T1||/||T2|| : 13.6646 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 16 | | 0.697309 | | 3 2 | 2 2 | 10 | | 0.697309 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | 0.017699 | | 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | -0.017699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.199467 Printed all double excitations greater than 0.014597 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= 0.885396 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.807083 21.961832 2 0.843017 22.939648 3 0.885397 24.092890 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.078509560860823 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.9618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3345 % Double Excitation Contribution (+/-): 0.0983 % / 0.5672 % ||T1||/||T2|| : 12.2172 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.699957 | | 3 2 | 1 2 | 9 | | 0.699957 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | -0.016695 | | 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | -0.016695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.199333 Printed all double excitations greater than 0.016316 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9993 % Double Excitation Contribution (+/-): 0.1576 % / 0.8431 % ||T1||/||T2|| : 9.9466 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | -0.700443 | | 3 2 | 1 2 | 9 | | 0.700443 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | -0.027253 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | -0.023901 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.027253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.198997 Printed all double excitations greater than 0.020007 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.0929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4673 % Double Excitation Contribution (+/-): 0.0701 % / 0.4626 % ||T1||/||T2|| : 13.6646 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 16 | | 0.697309 | | 3 2 | 2 2 | 10 | | 0.697309 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | 0.017699 | | 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | -0.017699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.199467 Printed all double excitations greater than 0.014597 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= 0.843017 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.807107 21.962486 2 0.843055 22.940692 Converged root to diff. -0.000038 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.120852066876296 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.9625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3345 % Double Excitation Contribution (+/-): 0.0983 % / 0.5672 % ||T1||/||T2|| : 12.2172 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.699957 | | 3 2 | 1 2 | 9 | | 0.699957 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | -0.016695 | | 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | -0.016695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.199333 Printed all double excitations greater than 0.016316 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9407 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0024 % Double Excitation Contribution (+/-): 0.1568 % / 0.8408 % ||T1||/||T2|| : 9.9619 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | -0.700453 | | 3 2 | 1 2 | 9 | | 0.700453 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | -0.027115 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | -0.023759 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.027115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.199000 Printed all double excitations greater than 0.019976 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.807107 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.807146 21.963573 Converged root to diff. -0.000040 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.156760522952311 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.9636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3355 % Double Excitation Contribution (+/-): 0.0982 % / 0.5663 % ||T1||/||T2|| : 12.2269 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.699962 | | 3 2 | 1 2 | 9 | | 0.699962 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | -0.016670 | | 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | -0.016670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.199334 Printed all double excitations greater than 0.016303 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -459.7941919551 Total MP2 energy: -459.9474097913 Total CC2 energy: -459.9477645154 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.6051950 | 16.46820 | 132824.959 | 97.15 | | ^1A1 | 2 | 0.8179152 | 22.25660 | 179511.632 | 97.89 | | ^1A1 | 3 | 0.8507227 | 23.14934 | 186712.055 | 98.74 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5835277 | 15.87860 | 128069.523 | 99.19 | | ^3A1 | 2 | 0.7204682 | 19.60494 | 158124.481 | 99.57 | | ^3A1 | 3 | 0.7679530 | 20.89706 | 168546.207 | 99.73 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4169474 | 11.34572 | 91509.378 | 97.95 | | ^1B1 | 2 | 0.6228965 | 16.94988 | 136709.986 | 98.52 | | ^1B1 | 3 | 0.8597240 | 23.39428 | 188687.604 | 97.98 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.4018065 | 10.93371 | 88186.338 | 99.36 | | ^3B1 | 2 | 0.5706852 | 15.52913 | 125250.925 | 99.65 | | ^3B1 | 3 | 0.8304452 | 22.59756 | 182261.646 | 99.48 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4169474 | 11.34572 | 91509.378 | 97.95 | | ^1B2 | 2 | 0.6228965 | 16.94988 | 136709.986 | 98.52 | | ^1B2 | 3 | 0.8597240 | 23.39428 | 188687.604 | 97.98 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.4018065 | 10.93371 | 88186.338 | 99.36 | | ^3B2 | 2 | 0.5706852 | 15.52913 | 125250.925 | 99.65 | | ^3B2 | 3 | 0.8304452 | 22.59756 | 182261.646 | 99.48 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8500905 | 23.13214 | 186573.289 | 98.60 | | ^1A2 | 2 | 0.8507227 | 23.14934 | 186712.039 | 98.59 | | ^1A2 | 3 | 0.9317850 | 25.35516 | 204503.178 | 98.67 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8129708 | 22.12206 | 178426.475 | 99.63 | | ^3A2 | 2 | 0.8525912 | 23.20019 | 187122.147 | 99.58 | | ^3A2 | 3 | 0.8906689 | 24.23633 | 195479.236 | 99.72 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.3425694662 2 ^1A1 -459.1298493318 3 ^1A1 -459.0970417915 1 ^3A1 -459.3642368254 2 ^3A1 -459.2272963614 3 ^3A1 -459.1798114849 1 ^1B1 -459.5308171085 2 ^1B1 -459.3248679812 3 ^1B1 -459.0880405239 1 ^3B1 -459.5459579911 2 ^3B1 -459.3770793045 3 ^3B1 -459.1173193469 1 ^1B2 -459.5308171085 2 ^1B2 -459.3248679812 3 ^1B2 -459.0880405239 1 ^3B2 -459.5459579911 2 ^3B2 -459.3770793045 3 ^3B2 -459.1173193469 1 ^1A2 -459.0976740528 2 ^1A2 -459.0970418627 3 ^1A2 -459.0159794680 1 ^3A2 -459.1347936702 2 ^3A2 -459.0951732735 3 ^3A2 -459.0570955714 Total SCF energy: -459.7941919551 Total RSTAR energy: -459.9477645154 Total CCSD energy: -459.9616662755 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5967591 | 16.23864 | 130973.493 | 95.46 | | ^1A1 | 2 | 0.8079967 | 21.98671 | 177334.785 | 95.90 | | ^1A1 | 3 | 0.8455903 | 23.00968 | 185585.629 | 97.53 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5763851 | 15.68424 | 126501.911 | 98.80 | | ^3A1 | 2 | 0.7149788 | 19.45556 | 156919.708 | 99.25 | | ^3A1 | 3 | 0.7658928 | 20.84100 | 168094.043 | 99.58 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4140104 | 11.26580 | 90864.783 | 97.12 | | ^1B1 | 2 | 0.6192473 | 16.85058 | 135909.065 | 97.50 | | ^1B1 | 3 | 0.8503196 | 23.13837 | 186623.579 | 96.10 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3993984 | 10.86818 | 87657.809 | 99.18 | | ^3B1 | 2 | 0.5684202 | 15.46750 | 124753.805 | 99.47 | | ^3B1 | 3 | 0.8228913 | 22.39201 | 180603.760 | 99.06 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4140104 | 11.26580 | 90864.783 | 97.12 | | ^1B2 | 2 | 0.6192473 | 16.85058 | 135909.065 | 97.50 | | ^1B2 | 3 | 0.8503196 | 23.13837 | 186623.579 | 96.10 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3993984 | 10.86818 | 87657.809 | 99.18 | | ^3B2 | 2 | 0.5684202 | 15.46750 | 124753.805 | 99.47 | | ^3B2 | 3 | 0.8228913 | 22.39201 | 180603.760 | 99.06 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8438280 | 22.96173 | 185198.847 | 97.22 | | ^1A2 | 2 | 0.8455902 | 23.00968 | 185585.603 | 97.22 | | ^1A2 | 3 | 0.9262232 | 25.20382 | 203282.498 | 97.48 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8091852 | 22.01905 | 177595.615 | 99.38 | | ^3A2 | 2 | 0.8450664 | 22.99543 | 185470.644 | 99.14 | | ^3A2 | 3 | 0.8871849 | 24.14153 | 194714.577 | 99.49 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.3649071260 2 ^1A1 -459.1536695345 3 ^1A1 -459.1160759260 1 ^3A1 -459.3852811546 2 ^3A1 -459.2466874702 3 ^3A1 -459.1957734555 1 ^1B1 -459.5476558589 2 ^1B1 -459.3424190043 3 ^1B1 -459.1113466756 1 ^3B1 -459.5622679043 2 ^3B1 -459.3932461098 3 ^3B1 -459.1387749906 1 ^1B2 -459.5476558589 2 ^1B2 -459.3424190043 3 ^1B2 -459.1113466756 1 ^3B2 -459.5622679043 2 ^3B2 -459.3932461098 3 ^3B2 -459.1387749906 1 ^1A2 -459.1178382346 2 ^1A2 -459.1160760402 3 ^1A2 -459.0354430536 1 ^3A2 -459.1524811051 2 ^3A2 -459.1165998347 3 ^3A2 -459.0744813780 Total SCF energy: -459.7941919551 Total RSTAR energy: -459.9616662755 Total CC3 energy: -459.9639070160 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5957842 | 16.21211 | 130759.526 | 94.90 | | ^1A1 | 2 | 0.8066981 | 21.95137 | 177049.766 | 95.55 | | ^1A1 | 3 | 0.8433625 | 22.94906 | 185096.673 | 97.16 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5756615 | 15.66455 | 126343.092 | 98.66 | | ^3A1 | 2 | 0.7140925 | 19.43144 | 156725.183 | 99.20 | | ^3A1 | 3 | 0.7644618 | 20.80206 | 167779.969 | 99.56 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4131855 | 11.24335 | 90683.738 | 96.86 | | ^1B1 | 2 | 0.6174255 | 16.80100 | 135509.239 | 97.36 | | ^1B1 | 3 | 0.8489402 | 23.10084 | 186320.837 | 95.74 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3987059 | 10.84934 | 87505.838 | 99.10 | | ^3B1 | 2 | 0.5670595 | 15.43048 | 124455.184 | 99.44 | | ^3B1 | 3 | 0.8218152 | 22.36273 | 180367.586 | 98.96 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4131855 | 11.24335 | 90683.738 | 96.86 | | ^1B2 | 2 | 0.6174255 | 16.80100 | 135509.239 | 97.36 | | ^1B2 | 3 | 0.8489402 | 23.10084 | 186320.837 | 95.74 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3987059 | 10.84934 | 87505.838 | 99.10 | | ^3B2 | 2 | 0.5670595 | 15.43048 | 124455.184 | 99.44 | | ^3B2 | 3 | 0.8218152 | 22.36273 | 180367.586 | 98.96 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8418056 | 22.90670 | 184754.978 | 97.06 | | ^1A2 | 2 | 0.8433629 | 22.94907 | 185096.760 | 96.85 | | ^1A2 | 3 | 0.9242392 | 25.14983 | 202847.061 | 97.37 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8071465 | 21.96357 | 177148.177 | 99.34 | | ^3A2 | 2 | 0.8430549 | 22.94069 | 185029.172 | 99.00 | | ^3A2 | 3 | 0.8853975 | 24.09289 | 194322.278 | 99.47 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.3681227724 2 ^1A1 -459.1572089170 3 ^1A1 -459.1205445102 1 ^3A1 -459.3882455274 2 ^3A1 -459.2498145341 3 ^3A1 -459.1994452193 1 ^1B1 -459.5507215019 2 ^1B1 -459.3464814894 3 ^1B1 -459.1149668104 1 ^3B1 -459.5652010798 2 ^3B1 -459.3968474687 3 ^3B1 -459.1420918169 1 ^1B2 -459.5507215019 2 ^1B2 -459.3464814894 3 ^1B2 -459.1149668104 1 ^3B2 -459.5652010798 2 ^3B2 -459.3968474687 3 ^3B2 -459.1420918169 1 ^1A2 -459.1221013910 2 ^1A2 -459.1205441141 3 ^1A2 -459.0396677930 1 ^3A2 -459.1567605230 2 ^3A2 -459.1208520669 3 ^3A2 -459.0785095609 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 288.977 86.976 Date and time (Linux) : Thu Jan 16 08:15:54 2020 Host name : nazare094.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 4 minutes 49 seconds Total wall time used in DALTON: 1 minute 27 seconds Date and time (Linux) : Thu Jan 16 08:15:54 2020 Host name : nazare094.cluster