************************************************************************ *************** 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 08:31:00 2020 Host name : nazare094.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/HCl/TZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 5 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ 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 1.900 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 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-pVTZ" 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-pVTZ" 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 0.05322524 Isotope 1 1 : 0.00000000 0.00000000 -1.84677476 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-pVTZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- H 1 1.0000 17 15 [5s2p1d|3s2p1d] Cl 1 17.0000 64 39 [15s9p2d1f|5s4p2d1f] ---------------------------------------------------------------------- total: 2 18.0000 81 54 ---------------------------------------------------------------------- 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 -1.8467747550 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0532252450 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 H z 3 2 Cl z 6 Symmetry B1 ( 2) 3 H x 1 4 Cl x 4 Symmetry B2 ( 3) 5 H y 2 6 Cl y 5 Interatomic separations (in Angstrom): -------------------------------------- H Cl ------ ------ H : 0.000000 Cl : 1.005437 0.000000 Max interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: Cl H 1.005437 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 0.990273 0.000000 1.000000 0.000000 IC 0.990273 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 510343.13 MHz ( 17.023214 cm-1) @ Nuclear repulsion energy : 8.947368421053 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 26 12 12 4 Symmetry A1 ( 1) 1 H s 1 2 H s 2 3 H s 3 4 H pz 6 5 H pz 9 6 H dxx 10 7 H dyy 13 8 H dzz 15 9 Cl s 16 10 Cl s 17 11 Cl s 18 12 Cl s 19 13 Cl s 20 14 Cl pz 23 15 Cl pz 26 16 Cl pz 29 17 Cl pz 32 18 Cl dxx 33 19 Cl dyy 36 20 Cl dzz 38 21 Cl dxx 39 22 Cl dyy 42 23 Cl dzz 44 24 Cl fxxz 47 25 Cl fyyz 52 26 Cl fzzz 54 Symmetry B1 ( 2) 27 H px 4 28 H px 7 29 H dxz 12 30 Cl px 21 31 Cl px 24 32 Cl px 27 33 Cl px 30 34 Cl dxz 35 35 Cl dxz 41 36 Cl fxxx 45 37 Cl fxyy 48 38 Cl fxzz 50 Symmetry B2 ( 3) 39 H py 5 40 H py 8 41 H dyz 14 42 Cl py 22 43 Cl py 25 44 Cl py 28 45 Cl py 31 46 Cl dyz 37 47 Cl dyz 43 48 Cl fxxy 46 49 Cl fyyy 51 50 Cl fyzz 53 Symmetry A2 ( 4) 51 H dxy 11 52 Cl dxy 34 53 Cl dxy 40 54 Cl fxyz 49 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 -0.94194559 -2.39418673 -7.98614729 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 254779 ( 23.1% ) HERMIT - Megabytes written: 2.920 Time used in TWOINT is 0.25 seconds Total CPU time used in HERMIT: 0.30 seconds Total wall time used in HERMIT: 0.11 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 -104.884545 -10.696354 -8.074059 -2.564208 -0.685198 -0.263259 -0.222224 -0.069961 -0.016340 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 08:31:00 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 54 | 26 12 12 4 @ Number of basis functions 54 | 26 12 12 4 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 5 2 2 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -459.867121612 1.73D+00 -4.60D+02 5 2 2 0 Virial theorem: -V/T = 2.002279 @ MULPOP H 0.23; Cl -0.23; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -460.022437081 3.60D-01 -1.55D-01 5 2 2 0 Virial theorem: -V/T = 1.997538 @ MULPOP H 0.14; Cl -0.14; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -460.031664326 9.44D-02 -9.23D-03 5 2 2 0 Virial theorem: -V/T = 1.998664 @ MULPOP H 0.14; Cl -0.14; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -460.032579105 2.09D-02 -9.15D-04 5 2 2 0 Virial theorem: -V/T = 1.998420 @ MULPOP H 0.15; Cl -0.15; ----------------------------------------------------------------------------- @ 5 -460.032645000 2.58D-03 -6.59D-05 5 2 2 0 Virial theorem: -V/T = 1.998429 @ MULPOP H 0.15; Cl -0.15; ----------------------------------------------------------------------------- @ 6 -460.032645968 3.69D-04 -9.68D-07 5 2 2 0 Virial theorem: -V/T = 1.998432 @ MULPOP H 0.15; Cl -0.15; ----------------------------------------------------------------------------- @ 7 -460.032645987 9.41D-05 -1.92D-08 5 2 2 0 Virial theorem: -V/T = 1.998432 @ MULPOP H 0.15; Cl -0.15; ----------------------------------------------------------------------------- @ 8 -460.032645989 2.80D-05 -1.40D-09 5 2 2 0 Virial theorem: -V/T = 1.998432 @ MULPOP H 0.15; Cl -0.15; ----------------------------------------------------------------------------- @ 9 -460.032645989 3.05D-06 -1.06D-10 5 2 2 0 Virial theorem: -V/T = 1.998432 @ MULPOP H 0.15; Cl -0.15; ----------------------------------------------------------------------------- @ 10 -460.032645989 4.08D-07 -1.02D-12 5 2 2 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -460.032645988726 4.08D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 18 Orbital occupations : 5 2 2 0 Sym Hartree-Fock orbital energies 1 A1 -104.82889430 -10.56563456 -8.03476946 -1.18663937 -0.67735368 0.15204744 0.31921569 0.39726506 0.61460697 0.65218119 0.99651765 1.44623426 1.60873474 1.77329789 2.22971446 2.33622956 2.41710828 2.53321148 3.61956146 3.80112568 4.16434832 4.56519505 5.31086042 5.87567433 8.36652593 2 B1 -8.02912191 -0.48345345 0.42942917 0.57601612 1.16773633 1.73019675 2.16840767 2.40116357 2.71376431 4.02574932 4.37931759 4.93837842 3 B2 -8.02912191 -0.48345345 0.42942917 0.57601612 1.16773633 1.73019675 2.16840767 2.40116357 2.71376431 4.02574932 4.37931759 4.93837842 4 A2 0.65218119 2.22971446 2.33622956 3.80112568 E(LUMO) : 0.15204744 au (symmetry 1) - E(HOMO) : -0.48345345 au (symmetry 2) ------------------------------------------ gap : 0.63550089 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.114 0.028 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -460.032645988726 @ Nuclear repulsion: 8.947368421053 @ Electronic energy: -468.980014409779 @ Final gradient norm: 0.000000407633 Date and time (Linux) : Thu Jan 16 08:31:00 2020 Host name : nazare094.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 16Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :s -0.0000 -0.0015 -0.0046 0.6288 -0.6971 0.2735 0.0235 2 H :s 0.0001 0.0020 0.0021 -0.2075 0.1125 0.0672 1.9649 3 H :s 0.0000 -0.0001 0.0013 -0.2294 0.2316 2.6801 0.2641 4 H :pz 0.0000 0.0001 -0.0007 0.0199 -0.0140 0.0032 0.0242 5 H :pz 0.0000 0.0007 -0.0004 0.0081 -0.0025 0.2756 0.1706 6 H :dxx -0.0000 0.0001 0.0002 0.0001 0.0028 0.0191 -0.0639 7 H :dyy -0.0000 0.0001 0.0002 0.0001 0.0028 0.0191 -0.0639 8 H :dzz 0.0000 0.0002 -0.0003 0.0035 0.0011 0.0433 -0.0513 9 Cl :s 1.0000 0.0007 0.0002 -0.0030 0.0006 0.0122 0.0008 10 Cl :s -0.0002 -0.9947 0.0056 -0.0305 0.0113 0.0646 0.0008 11 Cl :s -0.0006 0.0093 -0.0016 0.8331 0.3936 -0.1493 -0.1097 12 Cl :s -0.0000 -0.0061 -0.0014 0.0116 -0.0147 0.2367 0.0737 13 Cl :s 0.0002 0.0041 0.0017 -0.0606 0.1970 -3.0688 -1.5911 14 Cl :pz -0.0000 0.0056 1.0064 0.0294 -0.0499 -0.0686 -0.1627 15 Cl :pz 0.0002 0.0049 0.0255 -0.1466 0.6830 -0.0169 -0.5622 16 Cl :pz -0.0000 -0.0007 -0.0089 -0.0214 0.0512 0.1683 0.2777 17 Cl :pz -0.0001 -0.0022 -0.0118 0.0395 -0.0736 1.1893 1.8740 18 Cl :dxx 0.0001 -0.0009 0.0004 -0.0039 0.0133 0.0274 -0.0345 19 Cl :dyy 0.0001 -0.0009 0.0004 -0.0039 0.0133 0.0274 -0.0345 20 Cl :dzz 0.0001 -0.0017 -0.0002 0.0214 -0.0336 0.0177 0.0897 21 Cl :dxx 0.0000 -0.0022 -0.0001 0.0021 0.0023 0.2341 0.0468 22 Cl :dyy 0.0000 -0.0022 -0.0001 0.0021 0.0023 0.2341 0.0468 23 Cl :dzz 0.0000 -0.0023 -0.0002 0.0153 -0.0324 0.1081 0.0460 24 Cl :fxxz -0.0000 -0.0004 -0.0022 0.0021 -0.0016 0.0241 0.0501 25 Cl :fyyz -0.0000 -0.0004 -0.0022 0.0021 -0.0016 0.0241 0.0501 26 Cl :fzzz -0.0000 -0.0001 -0.0018 -0.0026 0.0069 0.0432 0.0543 Orbital 8 9 10 11 12 13 14 1 H :s -0.0420 -0.0765 0.0000 -1.0119 0.7399 4.4148 -2.3141 2 H :s -0.4190 -1.5400 -0.0000 3.8982 3.4740 -4.9327 -2.2372 3 H :s -1.0865 -3.2809 0.0000 0.1694 -1.2118 -1.6288 -1.0133 4 H :pz -0.0015 -0.0930 -0.0000 0.0687 0.0182 -0.0528 0.0096 5 H :pz -0.0144 -1.2163 -0.0000 -0.2996 1.6283 -0.8549 -2.6325 6 H :dxx 0.0135 -0.0063 -0.0005 -0.0859 0.0360 0.3141 -0.1015 7 H :dyy 0.0135 -0.0063 0.0005 -0.0859 0.0360 0.3141 -0.1015 8 H :dzz 0.0188 -0.0984 -0.0000 -0.1129 0.0997 0.2015 -0.2265 9 Cl :s -0.0323 -0.0157 0.0000 -0.0061 0.0670 0.0456 0.1799 10 Cl :s -0.1284 -0.0627 0.0000 -0.0687 0.7967 0.2803 1.3675 11 Cl :s -0.4301 -0.4252 0.0000 -0.2490 2.7219 0.4759 3.4391 12 Cl :s -1.3884 -1.1736 -0.0000 0.3329 -3.1283 0.0861 -0.8168 13 Cl :s 6.9871 8.8978 -0.0000 -2.3020 7.0139 0.4935 4.6243 14 Cl :pz -0.6631 0.2729 -0.0000 0.3912 0.9273 1.9525 0.6194 15 Cl :pz -2.7157 1.4702 -0.0000 1.5119 3.6293 6.3573 1.3059 16 Cl :pz 0.9282 -0.6104 0.0000 -0.5142 -0.8306 -3.1689 -1.7216 17 Cl :pz 1.0637 -3.1438 0.0000 0.5910 -1.2318 -3.1302 -2.1903 18 Cl :dxx -0.2008 -0.1910 -0.0814 0.0994 -0.5457 -0.0535 -0.1109 19 Cl :dyy -0.2008 -0.1910 0.0814 0.0994 -0.5457 -0.0535 -0.1109 20 Cl :dzz -0.2525 -0.0617 0.0000 -0.0350 -0.5024 0.2196 -0.1518 21 Cl :dxx -1.0102 -1.1097 -0.4469 0.5519 -2.0874 0.1571 -1.0205 22 Cl :dyy -1.0102 -1.1097 0.4469 0.5519 -2.0874 0.1571 -1.0205 23 Cl :dzz -1.0833 -0.3614 0.0000 -0.5659 -3.1034 -0.3394 0.2191 24 Cl :fxxz 0.1006 -0.0884 0.0055 -0.0415 0.0261 -0.3159 -0.3650 25 Cl :fyyz 0.1006 -0.0884 -0.0055 -0.0415 0.0261 -0.3159 -0.3650 26 Cl :fzzz 0.0984 -0.1645 0.0000 -0.0045 0.0705 -0.4701 -0.3619 Orbital 15 6 H :dxx -0.0267 7 H :dyy 0.0267 18 Cl :dxx -0.6132 19 Cl :dyy 0.6132 21 Cl :dxx 0.4380 22 Cl :dyy -0.4380 24 Cl :fxxz 0.0433 25 Cl :fyyz -0.0433 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :px 0.0000 -0.0109 -0.0024 0.0261 -0.0854 -0.0056 0.1817 2 H :px -0.0001 -0.0289 0.0761 -0.4544 1.8659 -0.1807 0.0899 3 H :dxz -0.0001 -0.0043 0.0141 -0.0034 0.1141 0.0068 0.0995 4 Cl :px 1.0058 0.0129 1.2604 0.2295 -0.4373 3.9364 0.0719 5 Cl :px 0.0195 -0.9304 4.9564 0.8905 -1.6272 12.4565 0.1988 6 Cl :px -0.0082 -0.0160 -1.7692 -0.3120 0.5467 -6.0656 -0.1290 7 Cl :px -0.0092 -0.0371 -3.3715 -0.3010 0.1738 -5.4538 -0.1020 8 Cl :dxz -0.0006 0.0094 -0.0147 0.1694 0.1074 0.0151 -1.1060 9 Cl :dxz 0.0002 0.0107 0.0050 0.5947 1.2792 -0.1281 0.9387 10 Cl :fxxx -0.0015 -0.0010 -0.1972 -0.0323 0.0422 -0.7116 -0.0585 11 Cl :fxyy -0.0015 -0.0010 -0.1972 -0.0323 0.0422 -0.7116 -0.0585 12 Cl :fxzz -0.0013 -0.0052 -0.2026 -0.0255 -0.0288 -0.7461 0.1011 Orbital 8 9 10 11 12 1 H :px 0.0000 -0.1018 1.1214 -0.3428 0.7882 2 H :px -0.0000 1.3017 -1.0446 0.3927 1.0856 3 H :dxz 0.0000 0.1907 -0.5861 0.1504 1.5905 4 Cl :px 0.0000 -0.6171 -0.6332 -2.9763 -0.0005 5 Cl :px 0.0000 -1.9936 -2.7127 -12.2616 -0.0218 6 Cl :px -0.0000 0.8800 0.8850 3.7410 -0.2120 7 Cl :px -0.0000 0.5234 1.2965 4.8757 -0.1406 8 Cl :dxz 0.0000 -0.4187 -0.0121 -0.0238 0.7546 9 Cl :dxz -0.0000 1.0830 -0.3339 0.1618 0.7978 10 Cl :fxxx -0.2041 0.2448 0.3028 1.0383 0.0204 11 Cl :fxyy 0.6124 0.2448 0.3028 1.0383 0.0204 12 Cl :fxzz -0.0000 -0.6986 0.1874 1.0388 -0.8330 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :py 0.0000 -0.0109 -0.0024 0.0261 -0.0854 -0.0056 0.1817 2 H :py -0.0001 -0.0289 0.0761 -0.4544 1.8659 -0.1807 0.0899 3 H :dyz -0.0001 -0.0043 0.0141 -0.0034 0.1141 0.0068 0.0995 4 Cl :py 1.0058 0.0129 1.2604 0.2295 -0.4373 3.9364 0.0719 5 Cl :py 0.0195 -0.9304 4.9564 0.8905 -1.6272 12.4565 0.1988 6 Cl :py -0.0082 -0.0160 -1.7692 -0.3120 0.5467 -6.0656 -0.1290 7 Cl :py -0.0092 -0.0371 -3.3715 -0.3010 0.1738 -5.4538 -0.1020 8 Cl :dyz -0.0006 0.0094 -0.0147 0.1694 0.1074 0.0151 -1.1060 9 Cl :dyz 0.0002 0.0107 0.0050 0.5947 1.2792 -0.1281 0.9387 10 Cl :fxxy -0.0015 -0.0010 -0.1972 -0.0323 0.0422 -0.7116 -0.0585 11 Cl :fyyy -0.0015 -0.0010 -0.1972 -0.0323 0.0422 -0.7116 -0.0585 12 Cl :fyzz -0.0013 -0.0052 -0.2026 -0.0255 -0.0288 -0.7461 0.1011 Orbital 8 9 10 11 12 1 H :py 0.0000 -0.1018 1.1214 -0.3428 0.7882 2 H :py -0.0000 1.3017 -1.0446 0.3927 1.0856 3 H :dyz 0.0000 0.1907 -0.5861 0.1504 1.5905 4 Cl :py 0.0000 -0.6171 -0.6332 -2.9763 -0.0005 5 Cl :py 0.0000 -1.9936 -2.7127 -12.2616 -0.0218 6 Cl :py -0.0000 0.8800 0.8850 3.7410 -0.2120 7 Cl :py -0.0000 0.5234 1.2965 4.8757 -0.1406 8 Cl :dyz 0.0000 -0.4187 -0.0121 -0.0238 0.7546 9 Cl :dyz -0.0000 1.0830 -0.3339 0.1618 0.7978 10 Cl :fxxy 0.6124 0.2448 0.3028 1.0383 0.0204 11 Cl :fyyy -0.2041 0.2448 0.3028 1.0383 0.0204 12 Cl :fyzz -0.0000 -0.6986 0.1874 1.0388 -0.8330 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 1 H :dxy 0.0010 -0.0534 -0.1772 1.1052 2 Cl :dxy 0.1629 -1.2265 0.1454 -0.0562 3 Cl :dxy 0.8938 0.8760 -0.0493 -0.2179 4 Cl :fxyz -0.0111 0.0866 0.9122 0.5902 Total CPU time used in SIRIUS : 0.15 seconds Total wall time used in SIRIUS : 0.04 seconds Date and time (Linux) : Thu Jan 16 08:31:00 2020 Host name : nazare094.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -104.8289 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5656 Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0348 Freezing HF-orbital 27 of symmetry 2 and with orbital energy -8.0291 Freezing HF-orbital 39 of symmetry 3 and with orbital energy -8.0291 In total frozen-core per symmetry-class: 3 1 1 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 62 Number of t2 amplitudes : 4429 Total number of amplitudes in ccsd : 4491 Iter. 1: Coupled cluster MP2 energy : -460.2355737549568175 Iter. 1: Coupled cluster CC2 energy : -460.2355566198874612 Iter. 2: Coupled cluster CC2 energy : -460.2360071937121120 Iter. 3: Coupled cluster CC2 energy : -460.2360509836130404 Iter. 4: Coupled cluster CC2 energy : -460.2360460610173050 Iter. 5: Coupled cluster CC2 energy : -460.2360460294851805 Iter. 6: Coupled cluster CC2 energy : -460.2360461331003876 Iter. 7: Coupled cluster CC2 energy : -460.2360461180341531 Iter. 8: Coupled cluster CC2 energy : -460.2360461188346790 CC2 energy converged to within 0.10D-07 is -460.236046118835 Final 2-norm of the CC vector function: 4.02899064D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0326459887 Total MP2 energy: -460.2355737550 Total CC2 energy: -460.2360461188 +--------------------------------------------+ ! 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: 4491 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 53 Start vector guessed from diagonal ... selected element no. 43 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5512336259 14.9998299840 2 0.6161252040 16.7656196468 3 0.6535071431 17.7828339561 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.684812492928472 @@ 1 2 -459.619920914859108 @@ 1 3 -459.582538975689033 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5952 % Double Excitation Contribution : 3.4048 % ||T1||/||T2|| : 5.3264 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.958672 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.061014 | | 2 1 2 1 | 2 1 1 1 | 44 1 | 947 | -0.042160 | | 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | -0.053953 | | 3 1 3 1 | 2 1 1 1 | 54 1 | 1432 | -0.042160 | | 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | -0.053953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.196566 Printed all double excitations greater than 0.036904 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9519 % Double Excitation Contribution : 2.0481 % ||T1||/||T2|| : 6.9157 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 43 | | -0.698343 | | 3 3 | 1 1 | 53 | | 0.698343 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | 0.042231 | | 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | -0.042231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.197941 Printed all double excitations greater than 0.028622 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2268 % Double Excitation Contribution : 2.7732 % ||T1||/||T2|| : 5.9211 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 23 | | -0.788976 | | 2 2 | 1 1 | 43 | | 0.219205 | | 2 2 | 2 1 | 44 | | -0.323482 | | 3 3 | 1 1 | 53 | | 0.219205 | | 3 3 | 2 1 | 54 | | -0.323482 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 1 | 23 2 | 255 | -0.034734 | | 2 1 2 1 | 2 2 1 1 | 44 2 | 948 | 0.037360 | | 3 1 3 1 | 2 2 1 1 | 54 2 | 1433 | 0.037360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.197207 Printed all double excitations greater than 0.033306 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8920 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 53 Start vector guessed from diagonal ... selected element no. 43 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5138048635 13.9813415489 2 0.5685150440 15.4700812918 3 0.5841180753 15.8946613719 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.722241255363599 @@ 1 2 -459.667531074821341 @@ 1 3 -459.651928043499368 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1677 % Double Excitation Contribution (+/-): 0.2254 % / 0.6069 % ||T1||/||T2|| : 10.9153 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.852002 | | 1 1 | 2 2 | 23 | | 0.393880 | | 1 1 | 4 2 | 25 | | 0.241053 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.021654 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.021654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.199166 Printed all double excitations greater than 0.018247 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5195 % Double Excitation Contribution (+/-): 0.1932 % / 0.2873 % ||T1||/||T2|| : 14.3919 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 43 | | 0.685600 | | 3 3 | 1 1 | 53 | | 0.685600 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.024714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.199519 Printed all double excitations greater than 0.013863 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3981 % Double Excitation Contribution (+/-): 0.1610 % / 0.4409 % ||T1||/||T2|| : 12.8508 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.348497 | | 1 1 | 2 2 | 23 | | -0.379798 | | 1 1 | 3 2 | 24 | | 0.216362 | | 2 2 | 2 1 | 44 | | 0.574905 | | 3 3 | 2 1 | 54 | | 0.574905 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.005105 | | 1 1 1 1 | 2 1 2 1 | 23 1 | (+) 254 | 0.007105 | | 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.005203 | | 1 1 1 1 | 4 1 2 1 | 25 1 | (+) 301 | 0.006144 | | 1 1 1 1 | 6 1 2 1 | 27 1 | (-) 352 | -0.003767 | | 1 1 1 1 | 1 2 2 1 | 22 2 | (-) 233 | -0.004285 | | 1 1 1 1 | 2 2 2 1 | 23 2 | (-) 255 | -0.005225 | | 1 1 1 1 | 4 2 2 1 | 25 2 | (+) 302 | -0.003350 | | 1 1 1 1 | 4 2 2 1 | 25 2 | (-) 302 | -0.004662 | | 1 1 1 1 | 8 2 2 1 | 29 2 | (-) 408 | -0.003195 | | 1 1 1 1 | 1 3 2 1 | 22 3 | (-) 234 | 0.004967 | | 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | -0.010200 | | 1 1 1 1 | 4 1 2 2 | 25 22 | (-) 322 | 0.005822 | | 1 1 1 1 | 3 2 2 2 | 24 23 | (-) 299 | 0.008580 | | 1 1 1 1 | 4 2 2 2 | 25 23 | (-) 323 | -0.004328 | | 1 1 1 1 | 8 2 2 2 | 29 23 | (-) 429 | 0.005356 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (+) 947 | -0.005337 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | -0.005161 | | 2 1 2 1 | 5 1 1 1 | 47 1 | (-) 1082 | 0.004054 | | 2 1 2 1 | 2 2 1 1 | 44 2 | (+) 948 | 0.006603 | | 2 1 2 1 | 2 2 1 1 | 44 2 | (-) 948 | 0.011778 | | 2 1 2 1 | 2 3 1 1 | 44 3 | (+) 949 | -0.004131 | | 2 1 2 1 | 2 3 1 1 | 44 3 | (-) 949 | -0.004249 | | 2 1 2 1 | 2 4 1 1 | 44 4 | (-) 950 | 0.004750 | | 2 1 2 1 | 2 5 1 1 | 44 5 | (+) 951 | 0.004623 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (+) 925 | -0.008887 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.013086 | | 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | -0.007664 | | 2 1 2 1 | 4 1 1 2 | 46 22 | (+) 1057 | 0.003376 | | 2 1 2 1 | 4 1 1 2 | 46 22 | (-) 1057 | 0.004558 | | 2 1 2 1 | 1 2 1 2 | 43 23 | (-) 926 | 0.007617 | | 2 1 2 1 | 2 2 1 2 | 44 23 | (+) 969 | 0.004968 | | 2 1 2 1 | 2 2 1 2 | 44 23 | (-) 969 | 0.005819 | | 2 1 2 1 | 3 2 1 2 | 45 23 | (+) 1013 | -0.004977 | | 2 1 2 1 | 3 2 1 2 | 45 23 | (-) 1013 | 0.006745 | | 2 1 2 1 | 7 2 1 2 | 49 23 | (-) 1199 | -0.003688 | | 2 1 2 1 | 1 3 1 2 | 43 24 | (-) 927 | -0.004614 | | 2 1 2 1 | 3 3 1 2 | 45 24 | (+) 1014 | 0.003702 | | 2 1 2 1 | 3 3 1 2 | 45 24 | (-) 1014 | -0.004834 | | 2 1 2 1 | 3 4 1 2 | 45 25 | (+) 1015 | -0.004006 | | 2 1 2 1 | 3 4 1 2 | 45 25 | (-) 1015 | 0.004058 | | 2 1 2 1 | 1 5 1 2 | 43 26 | (+) 929 | -0.003480 | | 2 1 2 1 | 1 6 1 2 | 43 27 | (+) 930 | 0.003767 | | 2 1 2 1 | 2 8 1 2 | 44 29 | (+) 975 | 0.005771 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (+) 1432 | -0.005337 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | -0.005161 | | 3 1 3 1 | 5 1 1 1 | 57 1 | (-) 1597 | 0.004054 | | 3 1 3 1 | 2 2 1 1 | 54 2 | (+) 1433 | 0.006603 | | 3 1 3 1 | 2 2 1 1 | 54 2 | (-) 1433 | 0.011778 | | 3 1 3 1 | 2 3 1 1 | 54 3 | (+) 1434 | -0.004131 | | 3 1 3 1 | 2 3 1 1 | 54 3 | (-) 1434 | -0.004249 | | 3 1 3 1 | 2 4 1 1 | 54 4 | (-) 1435 | 0.004750 | | 3 1 3 1 | 2 5 1 1 | 54 5 | (+) 1436 | -0.004623 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (+) 1400 | -0.008887 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.013086 | | 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | -0.007664 | | 3 1 3 1 | 4 1 1 2 | 56 22 | (+) 1562 | 0.003376 | | 3 1 3 1 | 4 1 1 2 | 56 22 | (-) 1562 | 0.004558 | | 3 1 3 1 | 1 2 1 2 | 53 23 | (-) 1401 | 0.007617 | | 3 1 3 1 | 2 2 1 2 | 54 23 | (+) 1454 | 0.004968 | | 3 1 3 1 | 2 2 1 2 | 54 23 | (-) 1454 | 0.005819 | | 3 1 3 1 | 3 2 1 2 | 55 23 | (+) 1508 | -0.004977 | | 3 1 3 1 | 3 2 1 2 | 55 23 | (-) 1508 | 0.006745 | | 3 1 3 1 | 7 2 1 2 | 59 23 | (-) 1734 | -0.003688 | | 3 1 3 1 | 1 3 1 2 | 53 24 | (-) 1402 | -0.004614 | | 3 1 3 1 | 3 3 1 2 | 55 24 | (+) 1509 | 0.003702 | | 3 1 3 1 | 3 3 1 2 | 55 24 | (-) 1509 | -0.004834 | | 3 1 3 1 | 3 4 1 2 | 55 25 | (+) 1510 | -0.004006 | | 3 1 3 1 | 3 4 1 2 | 55 25 | (-) 1510 | 0.004058 | | 3 1 3 1 | 1 5 1 2 | 53 26 | (+) 1404 | 0.003480 | | 3 1 3 1 | 1 6 1 2 | 53 27 | (+) 1405 | 0.003767 | | 3 1 3 1 | 2 8 1 2 | 54 29 | (+) 1460 | 0.005771 | | 2 2 2 2 | 2 1 1 1 | 44 43 | (-) 989 | 0.007940 | | 3 2 3 2 | 2 1 1 1 | 54 43 | (-) 1474 | 0.005624 | | 3 2 3 2 | 5 1 1 1 | 57 43 | (+) 1639 | -0.003534 | | 3 2 3 2 | 1 2 1 1 | 53 44 | (-) 1422 | -0.005624 | | 3 2 3 2 | 2 2 1 1 | 54 44 | (+) 1475 | -0.003722 | | 3 2 3 2 | 3 2 1 1 | 55 44 | (+) 1529 | 0.006342 | | 3 2 3 2 | 3 2 1 1 | 55 44 | (-) 1529 | -0.003162 | | 3 2 3 2 | 7 2 1 1 | 59 44 | (+) 1755 | -0.003769 | | 3 2 3 2 | 2 3 1 1 | 54 45 | (+) 1476 | 0.006342 | | 3 2 3 2 | 2 3 1 1 | 54 45 | (-) 1476 | 0.003162 | | 3 2 3 2 | 1 5 1 1 | 53 47 | (+) 1425 | -0.003534 | | 3 2 3 2 | 2 7 1 1 | 54 49 | (+) 1480 | -0.003769 | | 3 3 3 3 | 2 1 1 1 | 54 53 | (-) 1484 | 0.007940 | | 2 2 1 1 | 2 1 1 1 | 2 1 | (-) 1955 | 0.003456 | | 2 2 1 1 | 2 2 2 1 | 12 2 | (-) 2021 | -0.004355 | | 2 2 1 1 | 5 2 2 1 | 15 2 | (-) 2060 | 0.003358 | | 2 2 1 1 | 2 1 2 2 | 12 11 | (-) 2030 | 0.003972 | | 2 2 1 1 | 3 2 2 2 | 13 12 | (-) 2043 | -0.003385 | | 1 2 2 1 | 2 2 1 1 | 22 2 | (-) 2186 | -0.006860 | | 1 2 2 1 | 5 2 1 1 | 25 2 | (-) 2255 | -0.011460 | | 1 2 2 1 | 2 2 1 2 | 22 12 | (-) 2196 | -0.003123 | | 1 2 2 1 | 5 2 1 2 | 25 12 | (-) 2265 | -0.004669 | | 1 2 2 1 | 8 2 1 2 | 28 12 | (-) 2343 | 0.004518 | | 1 2 2 1 | 11 2 1 2 | 31 12 | (-) 2430 | -0.006306 | | 1 2 2 1 | 1 3 1 2 | 21 13 | (-) 2176 | 0.003321 | | 4 2 3 1 | 1 2 1 1 | 42 2 | (+) 2816 | 0.004623 | | 4 2 3 1 | 1 2 1 1 | 42 2 | (-) 2816 | 0.011460 | | 4 2 3 1 | 1 1 1 2 | 42 11 | (+) 2825 | -0.003480 | | 4 2 3 1 | 1 2 1 2 | 42 12 | (-) 2826 | 0.004669 | | 4 2 3 1 | 3 2 1 2 | 44 12 | (-) 2911 | 0.006306 | | 1 1 2 2 | 5 1 1 1 | 25 21 | (-) 2274 | -0.003958 | | 4 1 3 2 | 1 1 1 1 | 42 21 | (-) 2835 | 0.003958 | | 4 1 3 2 | 3 5 1 1 | 44 25 | (+) 2924 | -0.008363 | | 4 1 3 2 | 1 11 1 1 | 42 31 | (+) 2845 | -0.008363 | | 3 3 1 1 | 2 1 1 1 | 2 1 | (-) 2990 | 0.003456 | | 3 3 1 1 | 2 2 2 1 | 12 2 | (-) 3056 | -0.004355 | | 3 3 1 1 | 5 2 2 1 | 15 2 | (-) 3095 | 0.003358 | | 3 3 1 1 | 2 1 2 2 | 12 11 | (-) 3065 | 0.003972 | | 3 3 1 1 | 3 2 2 2 | 13 12 | (-) 3078 | -0.003385 | | 4 3 2 1 | 1 2 1 1 | 21 2 | (+) 3200 | 0.004623 | | 4 3 2 1 | 1 2 1 1 | 21 2 | (-) 3200 | 0.011460 | | 4 3 2 1 | 1 1 1 2 | 21 11 | (+) 3209 | -0.003480 | | 4 3 2 1 | 1 2 1 2 | 21 12 | (-) 3210 | 0.004669 | | 4 3 2 1 | 3 2 1 2 | 23 12 | (-) 3253 | 0.006306 | | 1 3 3 1 | 2 2 1 1 | 26 2 | (-) 3315 | -0.006860 | | 1 3 3 1 | 5 2 1 1 | 29 2 | (-) 3396 | 0.011460 | | 1 3 3 1 | 2 2 1 2 | 26 12 | (-) 3325 | -0.003123 | | 1 3 3 1 | 5 2 1 2 | 29 12 | (-) 3406 | 0.004669 | | 1 3 3 1 | 8 2 1 2 | 32 12 | (-) 3496 | 0.004518 | | 1 3 3 1 | 11 2 1 2 | 35 12 | (-) 3595 | 0.006306 | | 1 3 3 1 | 1 3 1 2 | 25 13 | (-) 3301 | 0.003321 | | 1 4 3 2 | 1 1 1 1 | 25 21 | (-) 3309 | -0.003958 | | 1 1 3 3 | 5 1 1 1 | 29 25 | (-) 3419 | 0.003958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.199397 Printed all double excitations greater than 0.003103 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4095 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 23 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3739067191 10.1745193932 2 0.4808065146 13.0834108002 3 0.5799949228 15.7824646851 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.862139399696275 @@ 2 2 -459.755239604204917 @@ 2 3 -459.656051195998771 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1452 % Double Excitation Contribution : 2.8548 % ||T1||/||T2|| : 5.8334 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.962144 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 8 1 2 | 4 29 | 1264 | -0.040172 | | 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | -0.066054 | | 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | -0.052981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.197125 Printed all double excitations greater than 0.033792 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0834 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6177 % Double Excitation Contribution : 2.3823 % ||T1||/||T2|| : 6.4013 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.918870 | | 1 2 | 3 1 | 23 | | -0.270056 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | -0.032371 | | 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.047387 | | 4 1 3 1 | 3 8 1 2 | 44 29 | 1304 | -0.032990 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.197603 Printed all double excitations greater than 0.030869 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7825 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2321 % Double Excitation Contribution : 2.7679 % ||T1||/||T2|| : 5.9269 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.284422 | | 1 2 | 3 1 | 23 | | 0.936655 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | -0.065348 | | 1 1 2 1 | 17 10 1 2 | 37 31 | 1387 | -0.034325 | | 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | -0.044592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.197213 Printed all double excitations greater than 0.033274 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8145 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 23 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3572811937 9.7221158331 2 0.4429331049 12.0528228958 3 0.5646455651 15.3647874156 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.878764925122994 @@ 2 2 -459.793113013970981 @@ 2 3 -459.671400553689352 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1640 % Double Excitation Contribution (+/-): 0.2257 % / 0.6102 % ||T1||/||T2|| : 10.8915 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.935392 | | 1 2 | 2 1 | 22 | | 0.260932 | | 1 2 | 4 1 | 24 | | 0.206967 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 8 1 2 | 4 29 | (-) 1264 | 0.018625 | | 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.029420 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (+) 1293 | -0.021302 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | 0.024649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.199162 Printed all double excitations greater than 0.018286 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3836 % Double Excitation Contribution (+/-): 0.1534 % / 0.4630 % ||T1||/||T2|| : 12.6981 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | -0.276288 | | 1 2 | 2 1 | 22 | | 0.872762 | | 1 2 | 3 1 | 23 | | -0.349324 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.016324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.199383 Printed all double excitations greater than 0.015702 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2212 % Double Excitation Contribution (+/-): 0.2000 % / 0.5788 % ||T1||/||T2|| : 11.2876 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.355196 | | 1 2 | 3 1 | 23 | | 0.919725 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | 0.022380 | | 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | 0.021877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.199220 Printed all double excitations greater than 0.017649 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4095 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3739067191 10.1745193932 2 0.4808065146 13.0834108002 3 0.5799949228 15.7824646851 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.862139399696275 @@ 3 2 -459.755239604204917 @@ 3 3 -459.656051195998771 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1452 % Double Excitation Contribution : 2.8548 % ||T1||/||T2|| : 5.8334 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.962144 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | -0.052981 | | 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | -0.066054 | | 1 1 3 1 | 3 13 1 2 | 27 34 | 1512 | -0.040172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.197125 Printed all double excitations greater than 0.033792 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0834 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6177 % Double Excitation Contribution : 2.3823 % ||T1||/||T2|| : 6.4013 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.918870 | | 1 3 | 3 1 | 27 | | -0.270056 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | -0.032371 | | 4 1 2 1 | 2 14 1 2 | 22 35 | 1552 | -0.032990 | | 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.047387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.197603 Printed all double excitations greater than 0.030869 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7825 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2321 % Double Excitation Contribution : 2.7679 % ||T1||/||T2|| : 5.9269 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.284422 | | 1 3 | 3 1 | 27 | | 0.936655 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 16 2 2 | 15 37 | 1635 | -0.034325 | | 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | -0.044592 | | 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | -0.065348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.197213 Printed all double excitations greater than 0.033274 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8145 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3572811937 9.7221158331 2 0.4429331049 12.0528228958 3 0.5646455651 15.3647874156 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.878764925122994 @@ 3 2 -459.793113013970981 @@ 3 3 -459.671400553689352 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1640 % Double Excitation Contribution (+/-): 0.2257 % / 0.6102 % ||T1||/||T2|| : 10.8915 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.935392 | | 1 3 | 2 1 | 26 | | 0.260932 | | 1 3 | 4 1 | 28 | | 0.206967 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | 0.024649 | | 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.029420 | | 1 1 3 1 | 3 13 1 2 | 27 34 | (-) 1512 | 0.018625 | | 2 1 3 2 | 1 10 1 1 | 19 30 | (+) 3621 | 0.021302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.199162 Printed all double excitations greater than 0.018286 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3836 % Double Excitation Contribution (+/-): 0.1534 % / 0.4630 % ||T1||/||T2|| : 12.6981 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | -0.276288 | | 1 3 | 2 1 | 26 | | 0.872762 | | 1 3 | 3 1 | 27 | | -0.349324 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.016324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.199383 Printed all double excitations greater than 0.015702 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2212 % Double Excitation Contribution (+/-): 0.2000 % / 0.5788 % ||T1||/||T2|| : 11.2876 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.355196 | | 1 3 | 3 1 | 27 | | 0.919725 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | 0.021877 | | 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | 0.022380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.199220 Printed all double excitations greater than 0.017649 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3789 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 19 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 0.6161253924 16.7656247753 2 0.6190254537 16.8445394552 3 0.6578742100 17.9016678905 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.619920726392195 @@ 4 2 -459.617020665179325 @@ 4 3 -459.578171908822867 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5340 % Double Excitation Contribution : 2.4660 % ||T1||/||T2|| : 6.2890 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.696858 | | 3 2 | 1 1 | 9 | | 0.696845 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.044938 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.039340 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.039341 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.044939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.197519 Printed all double excitations greater than 0.031407 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6578 % Double Excitation Contribution : 2.3422 % ||T1||/||T2|| : 6.4572 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.696687 | | 3 2 | 1 1 | 9 | | -0.696686 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.036866 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.036866 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.036866 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.036866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.197644 Printed all double excitations greater than 0.030608 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9017 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8931 % Double Excitation Contribution : 2.1069 % ||T1||/||T2|| : 6.8164 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 20 | | -0.697492 | | 3 2 | 2 1 | 10 | | 0.697480 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | -0.029228 | | 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | 0.029229 | | 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | -0.029230 | | 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | -0.029230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.197882 Printed all double excitations greater than 0.029030 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7550 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 19 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 0.5966957401 16.2369170392 2 0.6207782258 16.8922348124 3 0.6263122370 17.0428229156 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.639350378775021 @@ 4 2 -459.615267892997281 @@ 4 3 -459.609733881863349 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3608 % Double Excitation Contribution (+/-): 0.1604 % / 0.4788 % ||T1||/||T2|| : 12.4682 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.701381 | | 3 2 | 1 1 | 9 | | 0.701382 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.016977 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.016977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.199360 Printed all double excitations greater than 0.015989 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8922 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2612 % Double Excitation Contribution (+/-): 0.1608 % / 0.5781 % ||T1||/||T2|| : 11.5911 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.702784 | | 3 2 | 1 1 | 9 | | -0.702784 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.021471 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.021471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.199260 Printed all double excitations greater than 0.017191 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5137 % Double Excitation Contribution (+/-): 0.1111 % / 0.3752 % ||T1||/||T2|| : 14.3049 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 20 | | 0.698908 | | 3 2 | 2 1 | 10 | | 0.698904 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.004286 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 46 | 0.004286 | | 3 2 1 1 | 2 2 2 1 | 12 2 | (-) 57 | 0.005449 | | 3 2 1 1 | 5 2 2 1 | 15 2 | (-) 60 | -0.002798 | | 3 2 1 1 | 2 2 1 2 | 2 12 | (-) 497 | -0.005449 | | 3 2 1 1 | 2 5 1 2 | 2 15 | (-) 632 | 0.002798 | | 4 2 2 1 | 2 2 1 1 | 22 2 | (-) 67 | 0.005438 | | 4 2 2 1 | 3 2 1 2 | 23 12 | (-) 518 | 0.003092 | | 1 2 3 1 | 1 2 1 1 | 25 2 | (-) 70 | 0.007211 | | 1 2 3 1 | 18 2 1 1 | 42 2 | (+) 87 | 0.004967 | | 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | -0.013517 | | 1 2 3 1 | 19 2 1 1 | 43 2 | (-) 88 | 0.003351 | | 1 2 3 1 | 1 2 1 2 | 25 12 | (-) 520 | 0.004473 | | 1 2 3 1 | 2 2 1 2 | 26 12 | (-) 521 | -0.003294 | | 1 2 3 1 | 4 2 1 2 | 28 12 | (-) 523 | -0.005008 | | 1 2 3 1 | 7 2 1 2 | 31 12 | (-) 526 | -0.003442 | | 1 2 3 1 | 18 2 1 2 | 42 12 | (+) 537 | 0.003698 | | 1 2 3 1 | 18 2 1 2 | 42 12 | (-) 537 | -0.006630 | | 1 2 3 1 | 20 2 1 2 | 44 12 | (-) 539 | -0.007089 | | 3 1 1 2 | 2 1 1 1 | 2 21 | (+) 902 | 0.004967 | | 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | 0.013517 | | 3 1 1 2 | 2 1 2 1 | 12 21 | (+) 912 | 0.003698 | | 3 1 1 2 | 2 1 2 1 | 12 21 | (-) 912 | 0.006630 | | 3 1 1 2 | 2 2 1 1 | 2 22 | (-) 947 | -0.003351 | | 3 1 1 2 | 2 3 2 1 | 12 23 | (-) 1002 | 0.007089 | | 3 1 1 2 | 2 6 1 1 | 2 26 | (-) 1127 | -0.005438 | | 3 1 1 2 | 2 7 2 1 | 12 27 | (-) 1182 | -0.003092 | | 3 1 1 2 | 2 9 1 1 | 2 29 | (-) 1262 | 0.007211 | | 3 1 1 2 | 2 9 2 1 | 12 29 | (-) 1272 | 0.004473 | | 3 1 1 2 | 2 10 2 1 | 12 30 | (-) 1317 | 0.003294 | | 3 1 1 2 | 2 12 2 1 | 12 32 | (-) 1407 | 0.005009 | | 3 1 1 2 | 2 15 2 1 | 12 35 | (-) 1542 | -0.003442 | | 4 1 2 2 | 2 9 1 1 | 22 29 | (+) 1282 | 0.004233 | | 4 1 2 2 | 2 9 1 1 | 22 29 | (-) 1282 | 0.003649 | | 4 1 2 2 | 3 9 1 1 | 23 29 | (+) 1283 | -0.003889 | | 4 1 2 2 | 3 9 1 1 | 23 29 | (-) 1283 | -0.003741 | | 4 1 2 2 | 2 15 1 1 | 22 35 | (+) 1552 | 0.004695 | | 1 1 3 2 | 4 1 1 1 | 28 21 | (-) 928 | 0.003255 | | 1 1 3 2 | 7 1 1 1 | 31 21 | (-) 931 | 0.004778 | | 1 1 3 2 | 20 1 1 1 | 44 21 | (-) 944 | 0.003442 | | 1 1 3 2 | 1 3 1 1 | 25 23 | (-) 1015 | 0.004639 | | 1 1 3 2 | 18 3 1 1 | 42 23 | (-) 1032 | -0.003442 | | 1 1 3 2 | 1 6 1 1 | 25 26 | (-) 1150 | 0.003649 | | 1 1 3 2 | 1 7 1 1 | 25 27 | (-) 1195 | -0.003741 | | 1 1 3 2 | 2 9 1 1 | 26 29 | (-) 1286 | 0.002991 | | 1 1 3 2 | 4 9 1 1 | 28 29 | (-) 1288 | 0.006367 | | 1 1 3 2 | 7 9 1 1 | 31 29 | (-) 1291 | 0.003581 | | 1 1 3 2 | 20 9 1 1 | 44 29 | (-) 1304 | 0.004639 | | 1 1 3 2 | 1 10 1 1 | 25 30 | (-) 1330 | 0.002991 | | 1 1 3 2 | 1 12 1 1 | 25 32 | (+) 1420 | -0.006187 | | 1 1 3 2 | 1 12 1 1 | 25 32 | (-) 1420 | 0.006367 | | 1 1 3 2 | 18 12 1 1 | 42 32 | (-) 1437 | -0.003256 | | 1 1 3 2 | 1 15 1 1 | 25 35 | (-) 1555 | -0.003581 | | 1 1 3 2 | 2 15 1 1 | 26 35 | (+) 1556 | -0.002817 | | 1 1 3 2 | 18 15 1 1 | 42 35 | (-) 1572 | 0.004778 | | 4 1 1 1 | 4 20 2 1 | 8 20 | (-) 2565 | -0.003213 | | 4 1 1 1 | 2 21 1 1 | 2 21 | (-) 2587 | 0.004920 | | 4 1 1 1 | 3 21 1 1 | 3 21 | (+) 2588 | 0.006203 | | 4 1 1 1 | 3 21 1 1 | 3 21 | (-) 2588 | 0.007996 | | 4 1 1 1 | 2 1 1 2 | 2 22 | (+) 2615 | 0.003157 | | 4 1 1 1 | 2 1 1 2 | 2 22 | (-) 2615 | 0.004490 | | 4 1 1 1 | 1 2 1 2 | 1 23 | (+) 2642 | 0.002834 | | 4 1 1 1 | 1 3 1 2 | 1 24 | (+) 2670 | -0.003752 | | 4 1 1 1 | 1 3 1 2 | 1 24 | (-) 2670 | 0.005941 | | 4 1 1 1 | 2 4 1 2 | 2 25 | (-) 2699 | -0.007734 | | 4 1 1 1 | 3 8 1 2 | 3 29 | (-) 2812 | 0.003488 | | 3 1 2 1 | 10 20 1 1 | 18 20 | (+) 2575 | 0.004974 | | 3 1 2 1 | 10 20 1 1 | 18 20 | (-) 2575 | -0.004322 | | 3 1 2 1 | 5 1 1 2 | 13 22 | (-) 2626 | 0.008894 | | 3 1 2 1 | 6 1 1 2 | 14 22 | (-) 2627 | 0.003115 | | 3 1 2 1 | 7 1 1 2 | 15 22 | (-) 2628 | -0.003582 | | 3 1 2 1 | 10 1 1 2 | 18 22 | (-) 2631 | -0.004158 | | 3 1 2 1 | 3 7 1 2 | 11 28 | (-) 2792 | 0.002792 | | 3 1 2 1 | 5 8 1 2 | 13 29 | (-) 2822 | 0.004624 | | 3 1 2 1 | 8 8 1 2 | 16 29 | (-) 2825 | -0.003362 | | 3 1 2 1 | 8 12 1 2 | 16 33 | (-) 2937 | 0.003103 | | 3 1 2 1 | 4 21 1 2 | 12 42 | (-) 3185 | -0.004322 | | 2 1 3 1 | 3 20 1 1 | 21 20 | (+) 2578 | 0.002917 | | 2 1 3 1 | 9 20 1 1 | 27 20 | (-) 2584 | 0.003110 | | 2 1 3 1 | 10 20 1 1 | 28 20 | (-) 2585 | 0.005112 | | 2 1 3 1 | 3 21 1 1 | 21 21 | (+) 2606 | 0.005340 | | 2 1 3 1 | 4 21 1 1 | 22 21 | (+) 2607 | -0.005415 | | 2 1 3 1 | 5 21 1 1 | 23 21 | (+) 2608 | 0.003803 | | 2 1 3 1 | 6 21 1 1 | 24 21 | (-) 2609 | 0.004774 | | 2 1 3 1 | 7 21 1 1 | 25 21 | (-) 2610 | -0.003600 | | 2 1 3 1 | 9 21 1 1 | 27 21 | (+) 2612 | 0.003659 | | 2 1 3 1 | 5 1 1 2 | 23 22 | (-) 2636 | 0.003551 | | 2 1 3 1 | 6 1 1 2 | 24 22 | (-) 2637 | 0.003048 | | 2 1 3 1 | 7 1 1 2 | 25 22 | (+) 2638 | -0.005568 | | 2 1 3 1 | 10 1 1 2 | 28 22 | (-) 2641 | 0.006027 | | 2 1 3 1 | 8 2 1 2 | 26 23 | (-) 2667 | 0.003933 | | 2 1 3 1 | 9 2 1 2 | 27 23 | (+) 2668 | -0.004762 | | 2 1 3 1 | 9 2 1 2 | 27 23 | (-) 2668 | 0.006146 | | 2 1 3 1 | 10 2 1 2 | 28 23 | (+) 2669 | 0.003715 | | 2 1 3 1 | 10 2 1 2 | 28 23 | (-) 2669 | -0.004833 | | 2 1 3 1 | 2 3 1 2 | 20 24 | (-) 2689 | -0.006019 | | 2 1 3 1 | 5 11 1 2 | 23 32 | (-) 2916 | -0.003503 | | 2 1 3 1 | 6 11 1 2 | 24 32 | (-) 2917 | 0.002992 | | 2 1 3 1 | 8 12 1 2 | 26 33 | (-) 2947 | 0.004152 | | 2 1 3 1 | 4 21 1 2 | 22 42 | (-) 3195 | -0.003213 | | 4 2 1 2 | 3 1 1 1 | 3 43 | (-) 3204 | 0.003110 | | 4 2 1 2 | 4 1 1 1 | 4 43 | (-) 3205 | 0.005112 | | 4 2 1 2 | 2 1 2 1 | 6 43 | (-) 3207 | 0.004920 | | 4 2 1 2 | 3 1 2 1 | 7 43 | (+) 3208 | -0.006203 | | 4 2 1 2 | 3 1 2 1 | 7 43 | (-) 3208 | -0.007996 | | 4 2 1 2 | 1 2 1 1 | 1 44 | (-) 3230 | -0.003600 | | 4 2 1 2 | 3 2 1 1 | 3 44 | (+) 3232 | 0.003659 | | 4 2 1 2 | 2 2 2 1 | 6 44 | (+) 3235 | -0.003158 | | 4 2 1 2 | 2 2 2 1 | 6 44 | (-) 3235 | -0.004490 | | 4 2 1 2 | 1 3 1 1 | 1 45 | (-) 3258 | -0.003582 | | 4 2 1 2 | 4 3 1 1 | 4 45 | (-) 3261 | -0.004159 | | 4 2 1 2 | 2 4 1 1 | 2 46 | (-) 3287 | 0.003933 | | 4 2 1 2 | 3 4 1 1 | 3 46 | (+) 3288 | -0.004762 | | 4 2 1 2 | 3 4 1 1 | 3 46 | (-) 3288 | 0.006145 | | 4 2 1 2 | 4 4 1 1 | 4 46 | (+) 3289 | 0.003715 | | 4 2 1 2 | 4 4 1 1 | 4 46 | (-) 3289 | -0.004833 | | 4 2 1 2 | 1 4 2 1 | 5 46 | (+) 3290 | -0.003752 | | 4 2 1 2 | 1 4 2 1 | 5 46 | (-) 3290 | 0.005941 | | 4 2 1 2 | 2 5 2 1 | 6 47 | (-) 3319 | -0.006019 | | 4 2 1 2 | 3 9 2 1 | 7 51 | (+) 3432 | -0.002917 | | 4 2 1 2 | 3 9 2 1 | 7 51 | (-) 3432 | 0.004624 | | 3 2 2 2 | 9 2 1 1 | 17 44 | (+) 3246 | -0.004974 | | 3 2 2 2 | 9 2 1 1 | 17 44 | (-) 3246 | 0.003551 | | 3 2 2 2 | 10 2 1 1 | 18 44 | (-) 3247 | 0.003049 | | 3 2 2 2 | 7 8 1 1 | 15 50 | (-) 3412 | 0.002792 | | 3 2 2 2 | 2 9 1 1 | 10 51 | (-) 3435 | -0.003362 | | 3 2 2 2 | 9 9 1 1 | 17 51 | (-) 3442 | 0.003488 | | 2 2 3 2 | 7 1 1 1 | 25 43 | (+) 3226 | 0.005340 | | 2 2 3 2 | 8 1 1 1 | 26 43 | (+) 3227 | -0.005415 | | 2 2 3 2 | 9 1 1 1 | 27 43 | (+) 3228 | 0.003803 | | 2 2 3 2 | 10 1 1 1 | 28 43 | (-) 3229 | -0.004774 | | 2 2 3 2 | 4 2 1 1 | 22 44 | (-) 3251 | 0.006027 | | 2 2 3 2 | 9 2 1 1 | 27 44 | (-) 3256 | 0.008894 | | 2 2 3 2 | 10 2 1 1 | 28 44 | (-) 3257 | 0.003115 | | 2 2 3 2 | 6 4 1 1 | 24 46 | (+) 3309 | 0.005568 | | 2 2 3 2 | 6 4 1 1 | 24 46 | (-) 3309 | -0.007734 | | 4 3 1 3 | 2 4 1 1 | 2 56 | (-) 3567 | 0.003103 | | 2 3 3 3 | 9 2 1 1 | 27 54 | (-) 3536 | -0.003503 | | 2 3 3 3 | 10 2 1 1 | 28 54 | (-) 3537 | 0.002992 | | 2 3 3 3 | 2 3 1 1 | 20 55 | (+) 3557 | -0.002835 | | 2 3 3 3 | 2 3 1 1 | 20 55 | (-) 3557 | 0.004153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.199513 Printed all double excitations greater than 0.002789 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 62 Number of t2 amplitudes : 4429 Total number of amplitudes in ccsd : 4491 Iter. 1: Coupled cluster RSTAR energy : -460.2360461188346790 Iter. 1: Coupled cluster CCSD energy : -460.2513336297270143 Iter. 2: Coupled cluster CCSD energy : -460.2552748491863213 Iter. 3: Coupled cluster CCSD energy : -460.2552643927977556 Iter. 4: Coupled cluster CCSD energy : -460.2552590885713357 Iter. 5: Coupled cluster CCSD energy : -460.2552580792388426 Iter. 6: Coupled cluster CCSD energy : -460.2552585338552831 Iter. 7: Coupled cluster CCSD energy : -460.2552588209274518 Iter. 8: Coupled cluster CCSD energy : -460.2552587858354514 Iter. 9: Coupled cluster CCSD energy : -460.2552587847546874 CCSD energy converged to within 0.10D-07 is -460.255258784755 Final 2-norm of the CC vector function: 3.38637148D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0326459887 Total RSTAR energy: -460.2360461188 Total CCSD energy: -460.2552587848 +--------------------------------------------+ ! 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: 4491 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 0.5457968390 14.8518874858 2 0.6109441721 16.6246365975 3 0.6453774939 17.5616149468 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.709461945786074 @@ 1 2 -459.644314612668495 @@ 1 3 -459.609881290859619 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0698 % Double Excitation Contribution : 4.9302 % ||T1||/||T2|| : 4.3912 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.950004 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.069184 | | 2 1 2 1 | 2 1 1 1 | 44 1 | 947 | -0.044567 | | 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | -0.054561 | | 3 1 3 1 | 2 1 1 1 | 54 1 | 1432 | -0.044567 | | 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | -0.054561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.195007 Printed all double excitations greater than 0.044408 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7796 % Double Excitation Contribution : 3.2204 % ||T1||/||T2|| : 5.4820 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 43 | | -0.694132 | | 3 3 | 1 1 | 53 | | 0.694132 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | 0.052945 | | 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | -0.052945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.196753 Printed all double excitations greater than 0.035891 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3142 % Double Excitation Contribution : 4.6858 % ||T1||/||T2|| : 4.5101 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 23 | | -0.783531 | | 2 2 | 1 1 | 43 | | 0.207885 | | 2 2 | 2 1 | 44 | | -0.318726 | | 3 3 | 1 1 | 53 | | 0.207885 | | 3 3 | 2 1 | 54 | | -0.318726 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 1 | 23 2 | 255 | -0.043466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9515 Printed all single excitations greater than 0.195258 Printed all double excitations greater than 0.043293 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8920 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 0.5089995354 13.8505819211 2 0.5668368008 15.4244139720 3 0.5801669349 15.7871453704 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.746259249330137 @@ 1 2 -459.688421983914338 @@ 1 3 -459.675091849892624 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8506 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8299 % Double Excitation Contribution (+/-): 0.2281 % / 0.9420 % ||T1||/||T2|| : 9.1903 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.852287 | | 1 1 | 2 2 | 23 | | 0.393200 | | 1 1 | 4 2 | 25 | | 0.244767 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.022805 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.022805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.198826 Printed all double excitations greater than 0.021634 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3461 % Double Excitation Contribution (+/-): 0.2418 % / 0.4121 % ||T1||/||T2|| : 12.3259 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 43 | | 0.687051 | | 3 3 | 1 1 | 53 | | 0.687051 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.029620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.199345 Printed all double excitations greater than 0.016173 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1317 % Double Excitation Contribution (+/-): 0.1654 % / 0.7029 % ||T1||/||T2|| : 10.6850 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.355747 | | 1 1 | 2 2 | 23 | | -0.409276 | | 1 1 | 3 2 | 24 | | 0.224920 | | 2 2 | 2 1 | 44 | | 0.559540 | | 3 3 | 2 1 | 54 | | 0.559540 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.005722 | | 1 1 1 1 | 2 1 2 1 | 23 1 | (+) 254 | 0.006860 | | 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.005653 | | 1 1 1 1 | 4 1 2 1 | 25 1 | (+) 301 | 0.006056 | | 1 1 1 1 | 4 1 2 1 | 25 1 | (-) 301 | 0.004083 | | 1 1 1 1 | 6 1 2 1 | 27 1 | (-) 352 | -0.005038 | | 1 1 1 1 | 1 2 2 1 | 22 2 | (-) 233 | -0.006100 | | 1 1 1 1 | 2 2 2 1 | 23 2 | (-) 255 | -0.006528 | | 1 1 1 1 | 4 2 2 1 | 25 2 | (-) 302 | -0.006634 | | 1 1 1 1 | 8 2 2 1 | 29 2 | (-) 408 | -0.004265 | | 1 1 1 1 | 9 2 2 1 | 30 2 | (-) 437 | 0.004233 | | 1 1 1 1 | 1 3 2 1 | 22 3 | (-) 234 | 0.006397 | | 1 1 1 1 | 4 3 2 1 | 25 3 | (-) 303 | 0.004188 | | 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | -0.012014 | | 1 1 1 1 | 4 1 2 2 | 25 22 | (-) 322 | 0.007009 | | 1 1 1 1 | 8 1 2 2 | 29 22 | (-) 428 | -0.003855 | | 1 1 1 1 | 3 2 2 2 | 24 23 | (-) 299 | 0.010332 | | 1 1 1 1 | 4 2 2 2 | 25 23 | (-) 323 | -0.005185 | | 1 1 1 1 | 8 2 2 2 | 29 23 | (-) 429 | 0.006587 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (+) 947 | -0.004890 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | -0.004984 | | 2 1 2 1 | 5 1 1 1 | 47 1 | (-) 1082 | 0.005354 | | 2 1 2 1 | 2 2 1 1 | 44 2 | (+) 948 | 0.006270 | | 2 1 2 1 | 2 2 1 1 | 44 2 | (-) 948 | 0.015517 | | 2 1 2 1 | 2 3 1 1 | 44 3 | (+) 949 | -0.003882 | | 2 1 2 1 | 2 3 1 1 | 44 3 | (-) 949 | -0.006004 | | 2 1 2 1 | 2 4 1 1 | 44 4 | (-) 950 | 0.006112 | | 2 1 2 1 | 2 5 1 1 | 44 5 | (+) 951 | 0.004369 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (+) 925 | -0.008518 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.015401 | | 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | -0.009697 | | 2 1 2 1 | 4 1 1 2 | 46 22 | (-) 1057 | 0.005542 | | 2 1 2 1 | 1 2 1 2 | 43 23 | (-) 926 | 0.008727 | | 2 1 2 1 | 2 2 1 2 | 44 23 | (+) 969 | 0.004954 | | 2 1 2 1 | 2 2 1 2 | 44 23 | (-) 969 | 0.008698 | | 2 1 2 1 | 3 2 1 2 | 45 23 | (+) 1013 | -0.005239 | | 2 1 2 1 | 3 2 1 2 | 45 23 | (-) 1013 | 0.009058 | | 2 1 2 1 | 4 2 1 2 | 46 23 | (-) 1058 | -0.003745 | | 2 1 2 1 | 7 2 1 2 | 49 23 | (-) 1199 | -0.004933 | | 2 1 2 1 | 1 3 1 2 | 43 24 | (-) 927 | -0.006094 | | 2 1 2 1 | 3 3 1 2 | 45 24 | (+) 1014 | 0.003818 | | 2 1 2 1 | 3 3 1 2 | 45 24 | (-) 1014 | -0.005739 | | 2 1 2 1 | 3 4 1 2 | 45 25 | (+) 1015 | -0.004157 | | 2 1 2 1 | 3 4 1 2 | 45 25 | (-) 1015 | 0.004723 | | 2 1 2 1 | 1 5 1 2 | 43 26 | (+) 929 | -0.003920 | | 2 1 2 1 | 2 8 1 2 | 44 29 | (+) 975 | 0.006244 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (+) 1432 | -0.004890 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | -0.004984 | | 3 1 3 1 | 5 1 1 1 | 57 1 | (-) 1597 | 0.005354 | | 3 1 3 1 | 2 2 1 1 | 54 2 | (+) 1433 | 0.006270 | | 3 1 3 1 | 2 2 1 1 | 54 2 | (-) 1433 | 0.015517 | | 3 1 3 1 | 2 3 1 1 | 54 3 | (+) 1434 | -0.003882 | | 3 1 3 1 | 2 3 1 1 | 54 3 | (-) 1434 | -0.006004 | | 3 1 3 1 | 2 4 1 1 | 54 4 | (-) 1435 | 0.006112 | | 3 1 3 1 | 2 5 1 1 | 54 5 | (+) 1436 | -0.004369 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (+) 1400 | -0.008518 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.015401 | | 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | -0.009697 | | 3 1 3 1 | 4 1 1 2 | 56 22 | (-) 1562 | 0.005542 | | 3 1 3 1 | 1 2 1 2 | 53 23 | (-) 1401 | 0.008727 | | 3 1 3 1 | 2 2 1 2 | 54 23 | (+) 1454 | 0.004954 | | 3 1 3 1 | 2 2 1 2 | 54 23 | (-) 1454 | 0.008698 | | 3 1 3 1 | 3 2 1 2 | 55 23 | (+) 1508 | -0.005239 | | 3 1 3 1 | 3 2 1 2 | 55 23 | (-) 1508 | 0.009058 | | 3 1 3 1 | 4 2 1 2 | 56 23 | (-) 1563 | -0.003745 | | 3 1 3 1 | 7 2 1 2 | 59 23 | (-) 1734 | -0.004933 | | 3 1 3 1 | 1 3 1 2 | 53 24 | (-) 1402 | -0.006094 | | 3 1 3 1 | 3 3 1 2 | 55 24 | (+) 1509 | 0.003818 | | 3 1 3 1 | 3 3 1 2 | 55 24 | (-) 1509 | -0.005739 | | 3 1 3 1 | 3 4 1 2 | 55 25 | (+) 1510 | -0.004157 | | 3 1 3 1 | 3 4 1 2 | 55 25 | (-) 1510 | 0.004723 | | 3 1 3 1 | 1 5 1 2 | 53 26 | (+) 1404 | 0.003920 | | 3 1 3 1 | 2 8 1 2 | 54 29 | (+) 1460 | 0.006244 | | 2 2 2 2 | 2 1 1 1 | 44 43 | (-) 989 | 0.010247 | | 3 2 3 2 | 2 1 1 1 | 54 43 | (-) 1474 | 0.006252 | | 3 2 3 2 | 1 2 1 1 | 53 44 | (-) 1422 | -0.006252 | | 3 2 3 2 | 2 2 1 1 | 54 44 | (+) 1475 | -0.004713 | | 3 2 3 2 | 3 2 1 1 | 55 44 | (+) 1529 | 0.006226 | | 3 2 3 2 | 7 2 1 1 | 59 44 | (+) 1755 | -0.003847 | | 3 2 3 2 | 2 3 1 1 | 54 45 | (+) 1476 | 0.006226 | | 3 2 3 2 | 2 7 1 1 | 54 49 | (+) 1480 | -0.003847 | | 3 3 3 3 | 2 1 1 1 | 54 53 | (-) 1484 | 0.010247 | | 2 2 1 1 | 2 2 2 1 | 12 2 | (-) 2021 | -0.004719 | | 2 2 1 1 | 5 2 2 1 | 15 2 | (-) 2060 | 0.004238 | | 2 2 1 1 | 2 1 2 2 | 12 11 | (-) 2030 | 0.004465 | | 2 2 1 1 | 3 2 2 2 | 13 12 | (-) 2043 | -0.004463 | | 1 2 2 1 | 2 2 1 1 | 22 2 | (-) 2186 | -0.009293 | | 1 2 2 1 | 5 2 1 1 | 25 2 | (-) 2255 | -0.014446 | | 1 2 2 1 | 1 2 1 2 | 21 12 | (-) 2175 | 0.004622 | | 1 2 2 1 | 2 2 1 2 | 22 12 | (-) 2196 | -0.004861 | | 1 2 2 1 | 5 2 1 2 | 25 12 | (-) 2265 | -0.006395 | | 1 2 2 1 | 6 2 1 2 | 26 12 | (-) 2290 | 0.004165 | | 1 2 2 1 | 8 2 1 2 | 28 12 | (-) 2343 | 0.005533 | | 1 2 2 1 | 11 2 1 2 | 31 12 | (-) 2430 | -0.007678 | | 1 2 2 1 | 1 3 1 2 | 21 13 | (-) 2176 | 0.005109 | | 4 2 3 1 | 1 2 1 1 | 42 2 | (+) 2816 | 0.004369 | | 4 2 3 1 | 1 2 1 1 | 42 2 | (-) 2816 | 0.014446 | | 4 2 3 1 | 1 1 1 2 | 42 11 | (+) 2825 | -0.003920 | | 4 2 3 1 | 1 2 1 2 | 42 12 | (-) 2826 | 0.006395 | | 4 2 3 1 | 3 2 1 2 | 44 12 | (-) 2911 | 0.007678 | | 1 1 2 2 | 2 1 1 1 | 22 21 | (-) 2205 | -0.003830 | | 1 1 2 2 | 5 1 1 1 | 25 21 | (-) 2274 | -0.006011 | | 1 1 2 2 | 5 2 1 1 | 25 22 | (-) 2275 | 0.005645 | | 4 1 3 2 | 1 1 1 1 | 42 21 | (-) 2835 | 0.006011 | | 4 1 3 2 | 1 2 1 1 | 42 22 | (-) 2836 | -0.005645 | | 4 1 3 2 | 3 5 1 1 | 44 25 | (+) 2924 | -0.008561 | | 4 1 3 2 | 1 11 1 1 | 42 31 | (+) 2845 | -0.008561 | | 3 3 1 1 | 2 2 2 1 | 12 2 | (-) 3056 | -0.004719 | | 3 3 1 1 | 5 2 2 1 | 15 2 | (-) 3095 | 0.004238 | | 3 3 1 1 | 2 1 2 2 | 12 11 | (-) 3065 | 0.004465 | | 3 3 1 1 | 3 2 2 2 | 13 12 | (-) 3078 | -0.004463 | | 4 3 2 1 | 1 2 1 1 | 21 2 | (+) 3200 | 0.004369 | | 4 3 2 1 | 1 2 1 1 | 21 2 | (-) 3200 | 0.014446 | | 4 3 2 1 | 1 1 1 2 | 21 11 | (+) 3209 | -0.003920 | | 4 3 2 1 | 1 2 1 2 | 21 12 | (-) 3210 | 0.006395 | | 4 3 2 1 | 3 2 1 2 | 23 12 | (-) 3253 | 0.007678 | | 1 3 3 1 | 2 2 1 1 | 26 2 | (-) 3315 | -0.009293 | | 1 3 3 1 | 5 2 1 1 | 29 2 | (-) 3396 | 0.014446 | | 1 3 3 1 | 1 2 1 2 | 25 12 | (-) 3300 | 0.004622 | | 1 3 3 1 | 2 2 1 2 | 26 12 | (-) 3325 | -0.004861 | | 1 3 3 1 | 5 2 1 2 | 29 12 | (-) 3406 | 0.006395 | | 1 3 3 1 | 6 2 1 2 | 30 12 | (-) 3435 | 0.004165 | | 1 3 3 1 | 8 2 1 2 | 32 12 | (-) 3496 | 0.005533 | | 1 3 3 1 | 11 2 1 2 | 35 12 | (-) 3595 | 0.007678 | | 1 3 3 1 | 1 3 1 2 | 25 13 | (-) 3301 | 0.005109 | | 1 4 3 2 | 1 1 1 1 | 25 21 | (-) 3309 | -0.006011 | | 1 4 3 2 | 2 1 1 1 | 26 21 | (-) 3334 | 0.005645 | | 1 1 3 3 | 2 1 1 1 | 26 25 | (-) 3338 | -0.003830 | | 1 1 3 3 | 5 1 1 1 | 29 25 | (-) 3419 | 0.006011 | | 1 1 3 3 | 5 2 1 1 | 29 26 | (-) 3420 | -0.005645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.199130 Printed all double excitations greater than 0.003727 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4095 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 0.3718580735 10.1187729095 2 0.4764214992 12.9640884610 3 0.5746682251 15.6375178652 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.883400711259526 @@ 2 2 -459.778837285542181 @@ 2 3 -459.680590559699965 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1188 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2452 % Double Excitation Contribution : 3.7548 % ||T1||/||T2|| : 5.0629 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.955533 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 8 1 2 | 4 29 | 1264 | -0.039878 | | 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | -0.041201 | | 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | -0.073382 | | 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | -0.053841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.196209 Printed all double excitations greater than 0.038754 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4289 % Double Excitation Contribution : 3.5711 % ||T1||/||T2|| : 5.1964 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.909323 | | 1 2 | 3 1 | 23 | | -0.274996 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.058988 | | 4 1 3 1 | 3 8 1 2 | 44 29 | 1304 | -0.043811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9528 Printed all single excitations greater than 0.196396 Printed all double excitations greater than 0.037795 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8621 % Double Excitation Contribution : 4.1379 % ||T1||/||T2|| : 4.8132 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.288839 | | 1 2 | 3 1 | 23 | | 0.927537 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | -0.080279 | | 1 1 2 1 | 17 10 1 2 | 37 31 | 1387 | -0.040722 | | 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | -0.049805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.195818 Printed all double excitations greater than 0.040684 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8145 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 0.3554613173 9.6725944757 2 0.4400933799 11.9755500499 3 0.5605640203 15.2537229318 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.899797467497535 @@ 2 2 -459.815165404812603 @@ 2 3 -459.694694764411622 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9654 % Double Excitation Contribution (+/-): 0.2128 % / 0.8218 % ||T1||/||T2|| : 9.7803 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.931778 | | 1 2 | 2 1 | 22 | | 0.266981 | | 1 2 | 4 1 | 24 | | 0.210858 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.033223 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (+) 1293 | -0.020503 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | 0.025701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.198963 Printed all double excitations greater than 0.020343 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1590 % Double Excitation Contribution (+/-): 0.1522 % / 0.6888 % ||T1||/||T2|| : 10.8582 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | -0.280624 | | 1 2 | 2 1 | 22 | | 0.868902 | | 1 2 | 3 1 | 23 | | -0.353282 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.020408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.199157 Printed all double excitations greater than 0.018342 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9300 % Double Excitation Contribution (+/-): 0.1986 % / 0.8714 % ||T1||/||T2|| : 9.6155 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.358430 | | 1 2 | 3 1 | 23 | | 0.916861 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | 0.027376 | | 1 1 2 1 | 17 10 1 2 | 37 31 | (-) 1387 | 0.021193 | | 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | 0.025694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.198927 Printed all double excitations greater than 0.020688 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4095 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 0.3718580735 10.1187729095 2 0.4764214992 12.9640884610 3 0.5746682251 15.6375178652 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.883400711259526 @@ 3 2 -459.778837285542181 @@ 3 3 -459.680590559699965 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1188 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2452 % Double Excitation Contribution : 3.7548 % ||T1||/||T2|| : 5.0629 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.955533 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | -0.041201 | | 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | -0.053841 | | 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | -0.073382 | | 1 1 3 1 | 3 13 1 2 | 27 34 | 1512 | -0.039878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.196209 Printed all double excitations greater than 0.038754 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4289 % Double Excitation Contribution : 3.5711 % ||T1||/||T2|| : 5.1964 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.909323 | | 1 3 | 3 1 | 27 | | -0.274996 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 2 14 1 2 | 22 35 | 1552 | -0.043811 | | 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.058988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9528 Printed all single excitations greater than 0.196396 Printed all double excitations greater than 0.037795 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8621 % Double Excitation Contribution : 4.1379 % ||T1||/||T2|| : 4.8132 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.288839 | | 1 3 | 3 1 | 27 | | 0.927537 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 16 2 2 | 15 37 | 1635 | -0.040722 | | 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | -0.049805 | | 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | -0.080279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.195818 Printed all double excitations greater than 0.040684 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8145 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 0.3554613173 9.6725944757 2 0.4400933799 11.9755500499 3 0.5605640203 15.2537229318 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.899797467497535 @@ 3 2 -459.815165404812603 @@ 3 3 -459.694694764411622 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9654 % Double Excitation Contribution (+/-): 0.2128 % / 0.8218 % ||T1||/||T2|| : 9.7803 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.931778 | | 1 3 | 2 1 | 26 | | 0.266981 | | 1 3 | 4 1 | 28 | | 0.210858 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | 0.025701 | | 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.033223 | | 2 1 3 2 | 1 10 1 1 | 19 30 | (+) 3621 | 0.020503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.198963 Printed all double excitations greater than 0.020343 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1590 % Double Excitation Contribution (+/-): 0.1522 % / 0.6888 % ||T1||/||T2|| : 10.8582 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | -0.280624 | | 1 3 | 2 1 | 26 | | 0.868902 | | 1 3 | 3 1 | 27 | | -0.353282 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.020408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.199157 Printed all double excitations greater than 0.018342 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9300 % Double Excitation Contribution (+/-): 0.1986 % / 0.8714 % ||T1||/||T2|| : 9.6155 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.358430 | | 1 3 | 3 1 | 27 | | 0.916861 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 16 2 2 | 15 37 | (-) 1635 | 0.021193 | | 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | 0.025694 | | 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | 0.027376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.198927 Printed all double excitations greater than 0.020688 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3789 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 0.6109442210 16.6246379294 2 0.6135134102 16.6945491224 3 0.6504563448 17.6998175103 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.644314563720002 @@ 4 2 -459.641745374575407 @@ 4 3 -459.604802439948969 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1276 % Double Excitation Contribution : 3.8724 % ||T1||/||T2|| : 4.9823 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.691790 | | 3 2 | 1 1 | 9 | | 0.691790 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.058072 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.047459 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.047459 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.058072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.196089 Printed all double excitations greater than 0.039357 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3006 % Double Excitation Contribution : 3.6994 % ||T1||/||T2|| : 5.1021 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.691678 | | 3 2 | 1 1 | 9 | | -0.691678 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.044869 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.044869 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.044869 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.044869 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.196266 Printed all double excitations greater than 0.038467 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4778 % Double Excitation Contribution : 3.5222 % ||T1||/||T2|| : 5.2337 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 20 | | -0.692271 | | 3 2 | 2 1 | 10 | | 0.692271 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.009711 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 46 | -0.009711 | | 3 2 1 1 | 2 2 2 1 | 12 2 | 57 | -0.010549 | | 3 2 1 1 | 2 2 1 2 | 2 12 | 497 | 0.010549 | | 3 2 1 1 | 3 2 2 2 | 13 12 | 508 | -0.008629 | | 3 2 1 1 | 2 3 2 2 | 12 13 | 552 | 0.008629 | | 4 2 2 1 | 1 2 1 1 | 21 2 | 66 | -0.008157 | | 4 2 2 1 | 2 2 1 1 | 22 2 | 67 | -0.018068 | | 4 2 2 1 | 4 2 1 1 | 24 2 | 69 | -0.012949 | | 4 2 2 1 | 2 2 1 2 | 22 12 | 517 | -0.013812 | | 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | -0.036990 | | 1 2 3 1 | 2 2 1 1 | 26 2 | 71 | 0.010433 | | 1 2 3 1 | 6 2 1 1 | 30 2 | 75 | -0.009701 | | 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | 0.036990 | | 1 2 3 1 | 19 2 1 1 | 43 2 | 88 | -0.009701 | | 1 2 3 1 | 1 2 1 2 | 25 12 | 520 | -0.021783 | | 1 2 3 1 | 2 2 1 2 | 26 12 | 521 | 0.007719 | | 1 2 3 1 | 7 2 1 2 | 31 12 | 526 | -0.019501 | | 1 2 3 1 | 18 2 1 2 | 42 12 | 537 | 0.021783 | | 1 2 3 1 | 20 2 1 2 | 44 12 | 539 | 0.019501 | | 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | -0.036990 | | 3 1 1 2 | 2 1 2 1 | 12 21 | 912 | -0.021783 | | 3 1 1 2 | 2 2 1 1 | 2 22 | 947 | 0.009701 | | 3 1 1 2 | 2 3 2 1 | 12 23 | 1002 | -0.019501 | | 3 1 1 2 | 2 5 1 1 | 2 25 | 1082 | 0.008157 | | 3 1 1 2 | 2 6 1 1 | 2 26 | 1127 | 0.018068 | | 3 1 1 2 | 2 6 2 1 | 12 26 | 1137 | 0.013812 | | 3 1 1 2 | 2 8 1 1 | 2 28 | 1217 | 0.012949 | | 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | -0.036990 | | 3 1 1 2 | 2 9 2 1 | 12 29 | 1272 | -0.021783 | | 3 1 1 2 | 2 10 1 1 | 2 30 | 1307 | -0.010433 | | 3 1 1 2 | 2 10 2 1 | 12 30 | 1317 | -0.007719 | | 3 1 1 2 | 2 14 1 1 | 2 34 | 1487 | -0.009701 | | 3 1 1 2 | 2 15 2 1 | 12 35 | 1542 | -0.019501 | | 4 1 2 2 | 2 1 1 1 | 22 21 | 922 | 0.011464 | | 4 1 2 2 | 3 1 1 1 | 23 21 | 923 | -0.011476 | | 4 1 2 2 | 2 9 1 1 | 22 29 | 1282 | 0.011464 | | 4 1 2 2 | 3 9 1 1 | 23 29 | 1283 | -0.011476 | | 1 1 3 2 | 2 1 1 1 | 26 21 | 926 | 0.007884 | | 1 1 3 2 | 4 1 1 1 | 28 21 | 928 | 0.015529 | | 1 1 3 2 | 1 6 1 1 | 25 26 | 1150 | 0.011464 | | 1 1 3 2 | 18 6 1 1 | 42 26 | 1167 | -0.011464 | | 1 1 3 2 | 1 7 1 1 | 25 27 | 1195 | -0.011476 | | 1 1 3 2 | 18 7 1 1 | 42 27 | 1212 | 0.011476 | | 1 1 3 2 | 2 9 1 1 | 26 29 | 1286 | 0.007884 | | 1 1 3 2 | 4 9 1 1 | 28 29 | 1288 | 0.015529 | | 1 1 3 2 | 1 10 1 1 | 25 30 | 1330 | 0.007884 | | 1 1 3 2 | 18 10 1 1 | 42 30 | 1347 | -0.007884 | | 1 1 3 2 | 1 12 1 1 | 25 32 | 1420 | 0.015529 | | 1 1 3 2 | 18 12 1 1 | 42 32 | 1437 | -0.015529 | | 4 1 1 1 | 4 5 1 1 | 4 5 | 2141 | -0.007608 | | 4 1 1 1 | 2 16 2 1 | 6 16 | 2451 | 0.012405 | | 4 1 1 1 | 4 20 2 1 | 8 20 | 2565 | 0.016148 | | 4 1 1 1 | 2 21 1 1 | 2 21 | 2587 | -0.014143 | | 4 1 1 1 | 3 21 1 1 | 3 21 | 2588 | -0.024755 | | 4 1 1 1 | 4 21 2 1 | 8 21 | 2593 | -0.007608 | | 4 1 1 1 | 2 1 1 2 | 2 22 | 2615 | -0.012405 | | 4 1 1 1 | 1 3 1 2 | 1 24 | 2670 | -0.014184 | | 4 1 1 1 | 2 4 1 2 | 2 25 | 2699 | 0.021171 | | 4 1 1 1 | 3 8 1 2 | 3 29 | 2812 | -0.008076 | | 3 1 2 1 | 8 2 1 1 | 16 2 | 2069 | -0.024755 | | 3 1 2 1 | 4 11 1 1 | 12 11 | 2317 | -0.016508 | | 3 1 2 1 | 5 1 1 2 | 13 22 | 2626 | -0.025005 | | 3 1 2 1 | 6 1 1 2 | 14 22 | 2627 | -0.007586 | | 3 1 2 1 | 7 1 1 2 | 15 22 | 2628 | 0.015598 | | 3 1 2 1 | 10 1 1 2 | 18 22 | 2631 | 0.017631 | | 3 1 2 1 | 5 8 1 2 | 13 29 | 2822 | -0.009928 | | 3 1 2 1 | 2 10 1 2 | 10 31 | 2875 | 0.017631 | | 2 1 3 1 | 8 2 1 1 | 26 2 | 2079 | 0.024755 | | 2 1 3 1 | 4 4 1 1 | 22 4 | 2131 | 0.007608 | | 2 1 3 1 | 4 11 1 1 | 22 11 | 2327 | 0.016508 | | 2 1 3 1 | 6 15 1 1 | 24 15 | 2441 | -0.012405 | | 2 1 3 1 | 9 20 1 1 | 27 20 | 2584 | -0.009193 | | 2 1 3 1 | 10 20 1 1 | 28 20 | 2585 | -0.015942 | | 2 1 3 1 | 6 21 1 1 | 24 21 | 2609 | -0.016508 | | 2 1 3 1 | 7 21 1 1 | 25 21 | 2610 | 0.010433 | | 2 1 3 1 | 1 1 1 2 | 19 22 | 2632 | -0.010948 | | 2 1 3 1 | 5 1 1 2 | 23 22 | 2636 | -0.007897 | | 2 1 3 1 | 6 1 1 2 | 24 22 | 2637 | -0.007586 | | 2 1 3 1 | 10 1 1 2 | 28 22 | 2641 | -0.017631 | | 2 1 3 1 | 8 2 1 2 | 26 23 | 2667 | -0.009574 | | 2 1 3 1 | 9 2 1 2 | 27 23 | 2668 | -0.014704 | | 2 1 3 1 | 10 2 1 2 | 28 23 | 2669 | 0.010637 | | 2 1 3 1 | 2 3 1 2 | 20 24 | 2689 | 0.012277 | | 2 1 3 1 | 2 10 1 2 | 20 31 | 2885 | -0.017631 | | 2 1 3 1 | 5 11 1 2 | 23 32 | 2916 | 0.007916 | | 2 1 3 1 | 8 12 1 2 | 26 33 | 2947 | -0.012084 | | 2 1 3 1 | 4 21 1 2 | 22 42 | 3195 | -0.016148 | | 4 2 1 2 | 3 1 1 1 | 3 43 | 3204 | 0.009193 | | 4 2 1 2 | 4 1 1 1 | 4 43 | 3205 | 0.015942 | | 4 2 1 2 | 2 1 2 1 | 6 43 | 3207 | 0.014143 | | 4 2 1 2 | 3 1 2 1 | 7 43 | 3208 | -0.024755 | | 4 2 1 2 | 1 2 1 1 | 1 44 | 3230 | -0.010433 | | 4 2 1 2 | 2 2 2 1 | 6 44 | 3235 | -0.012405 | | 4 2 1 2 | 1 3 1 1 | 1 45 | 3258 | -0.015598 | | 4 2 1 2 | 4 3 1 1 | 4 45 | 3261 | -0.017631 | | 4 2 1 2 | 1 3 2 1 | 5 45 | 3262 | 0.010948 | | 4 2 1 2 | 2 4 1 1 | 2 46 | 3287 | 0.009574 | | 4 2 1 2 | 3 4 1 1 | 3 46 | 3288 | 0.014704 | | 4 2 1 2 | 4 4 1 1 | 4 46 | 3289 | -0.010637 | | 4 2 1 2 | 1 4 2 1 | 5 46 | 3290 | 0.014184 | | 4 2 1 2 | 2 5 2 1 | 6 47 | 3319 | -0.012277 | | 4 2 1 2 | 3 9 2 1 | 7 51 | 3432 | 0.009928 | | 3 2 2 2 | 4 1 1 1 | 12 43 | 3213 | -0.007608 | | 3 2 2 2 | 9 2 1 1 | 17 44 | 3246 | 0.007897 | | 3 2 2 2 | 10 2 1 1 | 18 44 | 3247 | 0.007586 | | 3 2 2 2 | 9 9 1 1 | 17 51 | 3442 | 0.008076 | | 2 2 3 2 | 10 1 1 1 | 28 43 | 3229 | -0.016508 | | 2 2 3 2 | 4 2 1 1 | 22 44 | 3251 | 0.017631 | | 2 2 3 2 | 9 2 1 1 | 27 44 | 3256 | 0.025005 | | 2 2 3 2 | 10 2 1 1 | 28 44 | 3257 | 0.007586 | | 2 2 3 2 | 6 4 1 1 | 24 46 | 3309 | -0.021171 | | 3 3 2 3 | 6 1 1 1 | 14 53 | 3495 | 0.017631 | | 2 3 3 3 | 6 1 1 1 | 24 53 | 3505 | -0.017631 | | 2 3 3 3 | 9 2 1 1 | 27 54 | 3536 | -0.007916 | | 2 3 3 3 | 2 3 1 1 | 20 55 | 3557 | 0.012084 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.196446 Printed all double excitations greater than 0.007507 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7550 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 0.5934136536 16.1476069244 2 0.6146174041 16.7245903258 3 0.6220996737 16.9281932391 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.661845131121538 @@ 4 2 -459.640641380630484 @@ 4 3 -459.633159111013242 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1476 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1027 % Double Excitation Contribution (+/-): 0.1558 % / 0.7415 % ||T1||/||T2|| : 10.5094 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.700407 | | 3 2 | 1 1 | 9 | | 0.700407 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.020908 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.020908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.199101 Printed all double excitations greater than 0.018945 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8785 % Double Excitation Contribution (+/-): 0.1662 % / 0.9552 % ||T1||/||T2|| : 9.3899 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.701509 | | 3 2 | 1 1 | 9 | | -0.701509 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.027599 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.027599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.198875 Printed all double excitations greater than 0.021180 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2555 % Double Excitation Contribution (+/-): 0.1157 % / 0.6289 % ||T1||/||T2|| : 11.5460 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 20 | | 0.698262 | | 3 2 | 2 1 | 10 | | 0.698262 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | -0.018651 | | 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | 0.018651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.199254 Printed all double excitations greater than 0.017257 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 62 Number of t2 amplitudes : 4429 Total number of amplitudes in ccsd : 4491 Iter. 1: Coupled cluster RSTAR energy : -460.2552587847546874 Iter. 1: Coupled cluster CC3 energy : -460.2622135092570943 Iter. 2: Coupled cluster CC3 energy : -460.2625989414682408 Iter. 3: Coupled cluster CC3 energy : -460.2626762271893313 Iter. 4: Coupled cluster CC3 energy : -460.2626783955441283 Iter. 5: Coupled cluster CC3 energy : -460.2626778993669063 Iter. 6: Coupled cluster CC3 energy : -460.2626779533467243 Iter. 7: Coupled cluster CC3 energy : -460.2626779773626140 Iter. 8: Coupled cluster CC3 energy : -460.2626779733932381 CC3 energy converged to within 0.10D-07 is -460.262677973393 Final 2-norm of the CC vector function: 2.97411355D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0326459887 Total RSTAR energy: -460.2552587848 Total CC3 energy: -460.2626779734 +--------------------------------------------+ ! 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: 4491 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= 0.645377 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5433288439 14.7847299241 2 0.6090056579 16.5718869421 3 0.6437664769 17.5177769453 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.719349129478189 @@ 1 2 -459.653672315532390 @@ 1 3 -459.618911496461862 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9703 % Double Excitation Contribution : 6.0297 % ||T1||/||T2|| : 3.9477 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.944729 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.076864 | | 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | -0.064014 | | 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | -0.064014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.193877 Printed all double excitations greater than 0.049111 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2955 % Double Excitation Contribution : 3.7045 % ||T1||/||T2|| : 5.0985 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 43 | | -0.692423 | | 3 3 | 1 1 | 53 | | 0.692423 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | 0.056939 | | 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | -0.056939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.196261 Printed all double excitations greater than 0.038494 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5267 % Double Excitation Contribution : 5.4733 % ||T1||/||T2|| : 4.1558 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 23 | | -0.777876 | | 2 2 | 1 1 | 43 | | 0.222019 | | 2 2 | 2 1 | 44 | | -0.312767 | | 3 3 | 1 1 | 53 | | 0.222019 | | 3 3 | 2 1 | 54 | | -0.312767 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 23 1 | 254 | 0.014828 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.011760 | | 1 1 1 1 | 2 2 2 1 | 23 2 | 255 | -0.046169 | | 1 1 1 1 | 3 2 2 1 | 24 2 | 278 | 0.028439 | | 1 1 1 1 | 4 2 2 1 | 25 2 | 302 | -0.016899 | | 1 1 1 1 | 6 2 2 1 | 27 2 | 353 | 0.011680 | | 1 1 1 1 | 7 2 2 1 | 28 2 | 380 | -0.009818 | | 1 1 1 1 | 2 3 2 1 | 23 3 | 256 | 0.026475 | | 1 1 1 1 | 2 6 2 1 | 23 6 | 259 | 0.010355 | | 1 1 1 1 | 2 7 2 1 | 23 7 | 260 | -0.012158 | | 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | 0.010139 | | 1 1 1 1 | 6 1 2 2 | 27 22 | 373 | -0.011328 | | 1 1 1 1 | 3 2 2 2 | 24 23 | 299 | 0.046433 | | 1 1 1 1 | 4 2 2 2 | 25 23 | 323 | -0.024696 | | 1 1 1 1 | 7 2 2 2 | 28 23 | 401 | -0.022445 | | 1 1 1 1 | 9 2 2 2 | 30 23 | 458 | 0.015648 | | 1 1 1 1 | 6 4 2 2 | 27 25 | 376 | -0.014019 | | 1 1 1 1 | 8 4 2 2 | 29 25 | 431 | -0.012014 | | 1 1 1 1 | 8 6 2 2 | 29 27 | 433 | 0.009519 | | 2 1 2 1 | 2 2 1 1 | 44 2 | 948 | 0.044756 | | 2 1 2 1 | 5 2 1 1 | 47 2 | 1083 | -0.012722 | | 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | -0.015524 | | 2 1 2 1 | 2 1 1 2 | 44 22 | 968 | -0.015347 | | 2 1 2 1 | 1 2 1 2 | 43 23 | 926 | 0.034157 | | 2 1 2 1 | 2 2 1 2 | 44 23 | 969 | 0.026785 | | 2 1 2 1 | 3 2 1 2 | 45 23 | 1013 | 0.016480 | | 2 1 2 1 | 4 2 1 2 | 46 23 | 1058 | -0.015732 | | 2 1 2 1 | 1 3 1 2 | 43 24 | 927 | -0.012508 | | 2 1 2 1 | 1 6 1 2 | 43 27 | 930 | 0.009886 | | 2 1 2 1 | 2 8 1 2 | 44 29 | 975 | 0.010725 | | 3 1 3 1 | 2 2 1 1 | 54 2 | 1433 | 0.044756 | | 3 1 3 1 | 5 2 1 1 | 57 2 | 1598 | -0.012722 | | 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | -0.015524 | | 3 1 3 1 | 2 1 1 2 | 54 22 | 1453 | -0.015347 | | 3 1 3 1 | 1 2 1 2 | 53 23 | 1401 | 0.034157 | | 3 1 3 1 | 2 2 1 2 | 54 23 | 1454 | 0.026785 | | 3 1 3 1 | 3 2 1 2 | 55 23 | 1508 | 0.016480 | | 3 1 3 1 | 4 2 1 2 | 56 23 | 1563 | -0.015732 | | 3 1 3 1 | 1 3 1 2 | 53 24 | 1402 | -0.012508 | | 3 1 3 1 | 1 6 1 2 | 53 27 | 1405 | 0.009886 | | 3 1 3 1 | 2 8 1 2 | 54 29 | 1460 | 0.010725 | | 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | -0.019291 | | 2 2 2 2 | 3 2 1 1 | 45 44 | 1034 | -0.014187 | | 2 2 2 2 | 7 2 1 1 | 49 44 | 1220 | 0.010037 | | 3 2 3 2 | 1 1 1 1 | 53 43 | 1421 | -0.027575 | | 3 2 3 2 | 2 2 1 1 | 54 44 | 1475 | 0.010197 | | 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | -0.019291 | | 3 3 3 3 | 3 2 1 1 | 55 54 | 1539 | -0.014187 | | 3 3 3 3 | 7 2 1 1 | 59 54 | 1765 | 0.010037 | | 2 2 1 1 | 2 2 2 1 | 12 2 | 2021 | 0.018127 | | 2 2 1 1 | 2 2 2 2 | 12 12 | 2031 | 0.013513 | | 2 2 1 1 | 3 2 2 2 | 13 12 | 2043 | 0.018785 | | 2 2 1 1 | 7 2 2 2 | 17 12 | 2101 | -0.012422 | | 1 2 2 1 | 2 2 1 1 | 22 2 | 2186 | 0.026978 | | 1 2 2 1 | 2 1 1 2 | 22 11 | 2195 | 0.013483 | | 1 2 2 1 | 3 1 1 2 | 23 11 | 2217 | -0.010823 | | 1 2 2 1 | 2 2 1 2 | 22 12 | 2196 | 0.040160 | | 1 2 2 1 | 5 2 1 2 | 25 12 | 2265 | 0.011686 | | 1 2 2 1 | 2 3 1 2 | 22 13 | 2197 | 0.022662 | | 1 2 2 1 | 2 7 1 2 | 22 17 | 2201 | -0.009422 | | 4 2 3 1 | 1 2 1 2 | 42 12 | 2826 | -0.011686 | | 1 1 2 2 | 2 1 1 1 | 22 21 | 2205 | 0.012512 | | 1 1 2 2 | 3 1 1 1 | 23 21 | 2227 | -0.011160 | | 1 1 2 2 | 5 1 1 1 | 25 21 | 2274 | 0.011027 | | 1 1 2 2 | 2 2 1 1 | 22 22 | 2206 | 0.021868 | | 1 1 2 2 | 4 2 1 1 | 24 22 | 2251 | 0.014053 | | 1 1 2 2 | 5 2 1 1 | 25 22 | 2275 | 0.044154 | | 1 1 2 2 | 6 2 1 1 | 26 22 | 2300 | -0.017244 | | 1 1 2 2 | 5 4 1 1 | 25 24 | 2277 | 0.014065 | | 1 1 2 2 | 8 5 1 1 | 28 25 | 2356 | 0.009661 | | 1 1 2 2 | 11 5 1 1 | 31 25 | 2443 | -0.009378 | | 4 1 3 2 | 1 1 1 1 | 42 21 | 2835 | -0.011027 | | 4 1 3 2 | 1 2 1 1 | 42 22 | 2836 | -0.044154 | | 4 1 3 2 | 1 4 1 1 | 42 24 | 2838 | -0.014065 | | 4 1 3 2 | 1 8 1 1 | 42 28 | 2842 | -0.009661 | | 4 4 3 3 | 3 1 1 1 | 44 42 | 2941 | -0.009378 | | 3 3 1 1 | 2 2 2 1 | 12 2 | 3056 | 0.018127 | | 3 3 1 1 | 2 2 2 2 | 12 12 | 3066 | 0.013513 | | 3 3 1 1 | 3 2 2 2 | 13 12 | 3078 | 0.018785 | | 3 3 1 1 | 7 2 2 2 | 17 12 | 3136 | -0.012422 | | 4 3 2 1 | 1 2 1 2 | 21 12 | 3210 | -0.011686 | | 1 3 3 1 | 2 2 1 1 | 26 2 | 3315 | 0.026978 | | 1 3 3 1 | 2 1 1 2 | 26 11 | 3324 | 0.013483 | | 1 3 3 1 | 3 1 1 2 | 27 11 | 3350 | -0.010823 | | 1 3 3 1 | 2 2 1 2 | 26 12 | 3325 | 0.040160 | | 1 3 3 1 | 5 2 1 2 | 29 12 | 3406 | -0.011686 | | 1 3 3 1 | 2 3 1 2 | 26 13 | 3326 | 0.022662 | | 1 3 3 1 | 2 7 1 2 | 26 17 | 3330 | -0.009422 | | 4 4 2 2 | 3 1 1 1 | 23 21 | 3262 | -0.009378 | | 1 4 3 2 | 1 1 1 1 | 25 21 | 3309 | -0.011027 | | 1 4 3 2 | 2 1 1 1 | 26 21 | 3334 | -0.044154 | | 1 4 3 2 | 4 1 1 1 | 28 21 | 3387 | -0.014065 | | 1 4 3 2 | 8 1 1 1 | 32 21 | 3505 | -0.009661 | | 1 1 3 3 | 2 1 1 1 | 26 25 | 3338 | 0.012512 | | 1 1 3 3 | 3 1 1 1 | 27 25 | 3364 | -0.011160 | | 1 1 3 3 | 5 1 1 1 | 29 25 | 3419 | -0.011027 | | 1 1 3 3 | 2 2 1 1 | 26 26 | 3339 | 0.021868 | | 1 1 3 3 | 4 2 1 1 | 28 26 | 3392 | 0.014053 | | 1 1 3 3 | 5 2 1 1 | 29 26 | 3420 | -0.044154 | | 1 1 3 3 | 6 2 1 1 | 30 26 | 3449 | -0.017244 | | 1 1 3 3 | 5 4 1 1 | 29 28 | 3422 | -0.014065 | | 1 1 3 3 | 8 5 1 1 | 32 29 | 3513 | -0.009661 | | 1 1 3 3 | 11 5 1 1 | 35 29 | 3612 | -0.009378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.194450 Printed all double excitations greater than 0.009358 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= 0.643766 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.543329 14.784740 2 0.609007 16.571917 3 0.643768 17.517809 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.618910300305060 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9703 % Double Excitation Contribution : 6.0297 % ||T1||/||T2|| : 3.9477 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.944729 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.076864 | | 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | -0.064014 | | 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | -0.064014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.193877 Printed all double excitations greater than 0.049111 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2955 % Double Excitation Contribution : 3.7045 % ||T1||/||T2|| : 5.0985 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 43 | | -0.692423 | | 3 3 | 1 1 | 53 | | 0.692423 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | 0.056939 | | 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | -0.056939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.196261 Printed all double excitations greater than 0.038494 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5267 % Double Excitation Contribution : 5.4733 % ||T1||/||T2|| : 4.1558 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 23 | | -0.777876 | | 2 2 | 1 1 | 43 | | 0.222019 | | 2 2 | 2 1 | 44 | | -0.312768 | | 3 3 | 1 1 | 53 | | 0.222019 | | 3 3 | 2 1 | 54 | | -0.312768 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 23 1 | 254 | 0.014828 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.011760 | | 1 1 1 1 | 2 2 2 1 | 23 2 | 255 | -0.046169 | | 1 1 1 1 | 3 2 2 1 | 24 2 | 278 | 0.028439 | | 1 1 1 1 | 4 2 2 1 | 25 2 | 302 | -0.016899 | | 1 1 1 1 | 6 2 2 1 | 27 2 | 353 | 0.011680 | | 1 1 1 1 | 7 2 2 1 | 28 2 | 380 | -0.009818 | | 1 1 1 1 | 2 3 2 1 | 23 3 | 256 | 0.026475 | | 1 1 1 1 | 2 6 2 1 | 23 6 | 259 | 0.010355 | | 1 1 1 1 | 2 7 2 1 | 23 7 | 260 | -0.012158 | | 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | 0.010139 | | 1 1 1 1 | 6 1 2 2 | 27 22 | 373 | -0.011328 | | 1 1 1 1 | 3 2 2 2 | 24 23 | 299 | 0.046434 | | 1 1 1 1 | 4 2 2 2 | 25 23 | 323 | -0.024696 | | 1 1 1 1 | 7 2 2 2 | 28 23 | 401 | -0.022445 | | 1 1 1 1 | 9 2 2 2 | 30 23 | 458 | 0.015648 | | 1 1 1 1 | 6 4 2 2 | 27 25 | 376 | -0.014019 | | 1 1 1 1 | 8 4 2 2 | 29 25 | 431 | -0.012014 | | 1 1 1 1 | 8 6 2 2 | 29 27 | 433 | 0.009519 | | 2 1 2 1 | 2 2 1 1 | 44 2 | 948 | 0.044756 | | 2 1 2 1 | 5 2 1 1 | 47 2 | 1083 | -0.012722 | | 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | -0.015523 | | 2 1 2 1 | 2 1 1 2 | 44 22 | 968 | -0.015347 | | 2 1 2 1 | 1 2 1 2 | 43 23 | 926 | 0.034157 | | 2 1 2 1 | 2 2 1 2 | 44 23 | 969 | 0.026785 | | 2 1 2 1 | 3 2 1 2 | 45 23 | 1013 | 0.016480 | | 2 1 2 1 | 4 2 1 2 | 46 23 | 1058 | -0.015732 | | 2 1 2 1 | 1 3 1 2 | 43 24 | 927 | -0.012508 | | 2 1 2 1 | 1 6 1 2 | 43 27 | 930 | 0.009886 | | 2 1 2 1 | 2 8 1 2 | 44 29 | 975 | 0.010725 | | 3 1 3 1 | 2 2 1 1 | 54 2 | 1433 | 0.044756 | | 3 1 3 1 | 5 2 1 1 | 57 2 | 1598 | -0.012722 | | 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | -0.015523 | | 3 1 3 1 | 2 1 1 2 | 54 22 | 1453 | -0.015347 | | 3 1 3 1 | 1 2 1 2 | 53 23 | 1401 | 0.034157 | | 3 1 3 1 | 2 2 1 2 | 54 23 | 1454 | 0.026785 | | 3 1 3 1 | 3 2 1 2 | 55 23 | 1508 | 0.016480 | | 3 1 3 1 | 4 2 1 2 | 56 23 | 1563 | -0.015732 | | 3 1 3 1 | 1 3 1 2 | 53 24 | 1402 | -0.012508 | | 3 1 3 1 | 1 6 1 2 | 53 27 | 1405 | 0.009886 | | 3 1 3 1 | 2 8 1 2 | 54 29 | 1460 | 0.010725 | | 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | -0.019291 | | 2 2 2 2 | 3 2 1 1 | 45 44 | 1034 | -0.014187 | | 2 2 2 2 | 7 2 1 1 | 49 44 | 1220 | 0.010037 | | 3 2 3 2 | 1 1 1 1 | 53 43 | 1421 | -0.027575 | | 3 2 3 2 | 2 2 1 1 | 54 44 | 1475 | 0.010197 | | 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | -0.019291 | | 3 3 3 3 | 3 2 1 1 | 55 54 | 1539 | -0.014187 | | 3 3 3 3 | 7 2 1 1 | 59 54 | 1765 | 0.010037 | | 2 2 1 1 | 2 2 2 1 | 12 2 | 2021 | 0.018127 | | 2 2 1 1 | 2 2 2 2 | 12 12 | 2031 | 0.013513 | | 2 2 1 1 | 3 2 2 2 | 13 12 | 2043 | 0.018785 | | 2 2 1 1 | 7 2 2 2 | 17 12 | 2101 | -0.012422 | | 1 2 2 1 | 2 2 1 1 | 22 2 | 2186 | 0.026978 | | 1 2 2 1 | 2 1 1 2 | 22 11 | 2195 | 0.013483 | | 1 2 2 1 | 3 1 1 2 | 23 11 | 2217 | -0.010823 | | 1 2 2 1 | 2 2 1 2 | 22 12 | 2196 | 0.040160 | | 1 2 2 1 | 5 2 1 2 | 25 12 | 2265 | 0.011686 | | 1 2 2 1 | 2 3 1 2 | 22 13 | 2197 | 0.022662 | | 1 2 2 1 | 2 7 1 2 | 22 17 | 2201 | -0.009422 | | 4 2 3 1 | 1 2 1 2 | 42 12 | 2826 | -0.011686 | | 1 1 2 2 | 2 1 1 1 | 22 21 | 2205 | 0.012512 | | 1 1 2 2 | 3 1 1 1 | 23 21 | 2227 | -0.011160 | | 1 1 2 2 | 5 1 1 1 | 25 21 | 2274 | 0.011027 | | 1 1 2 2 | 2 2 1 1 | 22 22 | 2206 | 0.021868 | | 1 1 2 2 | 4 2 1 1 | 24 22 | 2251 | 0.014053 | | 1 1 2 2 | 5 2 1 1 | 25 22 | 2275 | 0.044154 | | 1 1 2 2 | 6 2 1 1 | 26 22 | 2300 | -0.017244 | | 1 1 2 2 | 5 4 1 1 | 25 24 | 2277 | 0.014065 | | 1 1 2 2 | 8 5 1 1 | 28 25 | 2356 | 0.009661 | | 1 1 2 2 | 11 5 1 1 | 31 25 | 2443 | -0.009378 | | 4 1 3 2 | 1 1 1 1 | 42 21 | 2835 | -0.011027 | | 4 1 3 2 | 1 2 1 1 | 42 22 | 2836 | -0.044154 | | 4 1 3 2 | 1 4 1 1 | 42 24 | 2838 | -0.014065 | | 4 1 3 2 | 1 8 1 1 | 42 28 | 2842 | -0.009661 | | 4 4 3 3 | 3 1 1 1 | 44 42 | 2941 | -0.009378 | | 3 3 1 1 | 2 2 2 1 | 12 2 | 3056 | 0.018127 | | 3 3 1 1 | 2 2 2 2 | 12 12 | 3066 | 0.013513 | | 3 3 1 1 | 3 2 2 2 | 13 12 | 3078 | 0.018785 | | 3 3 1 1 | 7 2 2 2 | 17 12 | 3136 | -0.012422 | | 4 3 2 1 | 1 2 1 2 | 21 12 | 3210 | -0.011686 | | 1 3 3 1 | 2 2 1 1 | 26 2 | 3315 | 0.026978 | | 1 3 3 1 | 2 1 1 2 | 26 11 | 3324 | 0.013483 | | 1 3 3 1 | 3 1 1 2 | 27 11 | 3350 | -0.010823 | | 1 3 3 1 | 2 2 1 2 | 26 12 | 3325 | 0.040160 | | 1 3 3 1 | 5 2 1 2 | 29 12 | 3406 | -0.011686 | | 1 3 3 1 | 2 3 1 2 | 26 13 | 3326 | 0.022662 | | 1 3 3 1 | 2 7 1 2 | 26 17 | 3330 | -0.009422 | | 4 4 2 2 | 3 1 1 1 | 23 21 | 3262 | -0.009378 | | 1 4 3 2 | 1 1 1 1 | 25 21 | 3309 | -0.011027 | | 1 4 3 2 | 2 1 1 1 | 26 21 | 3334 | -0.044154 | | 1 4 3 2 | 4 1 1 1 | 28 21 | 3387 | -0.014065 | | 1 4 3 2 | 8 1 1 1 | 32 21 | 3505 | -0.009661 | | 1 1 3 3 | 2 1 1 1 | 26 25 | 3338 | 0.012512 | | 1 1 3 3 | 3 1 1 1 | 27 25 | 3364 | -0.011160 | | 1 1 3 3 | 5 1 1 1 | 29 25 | 3419 | -0.011027 | | 1 1 3 3 | 2 2 1 1 | 26 26 | 3339 | 0.021868 | | 1 1 3 3 | 4 2 1 1 | 28 26 | 3392 | 0.014053 | | 1 1 3 3 | 5 2 1 1 | 29 26 | 3420 | -0.044154 | | 1 1 3 3 | 6 2 1 1 | 30 26 | 3449 | -0.017244 | | 1 1 3 3 | 5 4 1 1 | 29 28 | 3422 | -0.014065 | | 1 1 3 3 | 8 5 1 1 | 32 29 | 3513 | -0.009661 | | 1 1 3 3 | 11 5 1 1 | 35 29 | 3612 | -0.009378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.194450 Printed all double excitations greater than 0.009358 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= 0.609007 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.543367 14.785757 2 0.609049 16.573080 Converged root to diff. -0.000043 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.653628477804830 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9870 % Double Excitation Contribution : 6.0130 % ||T1||/||T2|| : 3.9535 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.944823 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.076749 | | 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | -0.063846 | | 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | -0.063846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.193894 Printed all double excitations greater than 0.049043 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3017 % Double Excitation Contribution : 3.6983 % ||T1||/||T2|| : 5.1029 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 43 | | -0.692446 | | 3 3 | 1 1 | 53 | | 0.692446 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 43 43 | 946 | 0.056876 | | 3 3 3 3 | 1 1 1 1 | 53 53 | 1431 | -0.056876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.196267 Printed all double excitations greater than 0.038462 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.543367 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.543433 14.787574 Converged root to diff. -0.000067 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.719244626836144 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0175 % Double Excitation Contribution : 5.9825 % ||T1||/||T2|| : 3.9643 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.944986 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | -0.076555 | | 2 1 2 1 | 1 1 1 2 | 43 22 | 925 | -0.063567 | | 3 1 3 1 | 1 1 1 2 | 53 22 | 1400 | -0.063567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9523 Printed all single excitations greater than 0.193925 Printed all double excitations greater than 0.048918 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8920 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= 0.580167 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5077074065 13.8154213042 2 0.5660591438 15.4032528462 3 0.5794329043 15.7671713826 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.754970566903637 @@ 1 2 -459.696618829642773 @@ 1 3 -459.683245069100735 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5940 % Double Excitation Contribution (+/-): 0.2763 % / 1.1297 % ||T1||/||T2|| : 8.3740 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.853785 | | 1 1 | 2 2 | 23 | | 0.389005 | | 1 1 | 4 2 | 25 | | 0.243447 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.026511 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.026511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.198589 Printed all double excitations greater than 0.023715 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2578 % Double Excitation Contribution (+/-): 0.2825 % / 0.4597 % ||T1||/||T2|| : 11.5644 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 43 | | 0.687333 | | 3 3 | 1 1 | 53 | | 0.687333 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.033069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.199256 Printed all double excitations greater than 0.017230 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9948 % Double Excitation Contribution (+/-): 0.1899 % / 0.8153 % ||T1||/||T2|| : 9.9238 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.354871 | | 1 1 | 2 2 | 23 | | -0.427478 | | 1 1 | 3 2 | 24 | | 0.230966 | | 2 2 | 2 1 | 44 | | 0.550953 | | 3 3 | 2 1 | 54 | | 0.550953 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.006390 | | 1 1 1 1 | 2 1 2 1 | 23 1 | (+) 254 | 0.007623 | | 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.006063 | | 1 1 1 1 | 4 1 2 1 | 25 1 | (+) 301 | 0.006559 | | 1 1 1 1 | 4 1 2 1 | 25 1 | (-) 301 | 0.004359 | | 1 1 1 1 | 6 1 2 1 | 27 1 | (-) 352 | -0.005215 | | 1 1 1 1 | 1 2 2 1 | 22 2 | (-) 233 | -0.006916 | | 1 1 1 1 | 2 2 2 1 | 23 2 | (-) 255 | -0.007302 | | 1 1 1 1 | 4 2 2 1 | 25 2 | (-) 302 | -0.007371 | | 1 1 1 1 | 8 2 2 1 | 29 2 | (-) 408 | -0.004517 | | 1 1 1 1 | 9 2 2 1 | 30 2 | (-) 437 | 0.004506 | | 1 1 1 1 | 1 3 2 1 | 22 3 | (-) 234 | 0.006986 | | 1 1 1 1 | 4 3 2 1 | 25 3 | (-) 303 | 0.004530 | | 1 1 1 1 | 2 1 2 2 | 23 22 | (-) 275 | 0.004794 | | 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | -0.013619 | | 1 1 1 1 | 4 1 2 2 | 25 22 | (-) 322 | 0.007914 | | 1 1 1 1 | 3 2 2 2 | 24 23 | (-) 299 | 0.011587 | | 1 1 1 1 | 4 2 2 2 | 25 23 | (-) 323 | -0.005850 | | 1 1 1 1 | 8 2 2 2 | 29 23 | (-) 429 | 0.007024 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (+) 947 | -0.005222 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | -0.005431 | | 2 1 2 1 | 5 1 1 1 | 47 1 | (-) 1082 | 0.005325 | | 2 1 2 1 | 2 2 1 1 | 44 2 | (+) 948 | 0.006959 | | 2 1 2 1 | 2 2 1 1 | 44 2 | (-) 948 | 0.017042 | | 2 1 2 1 | 2 3 1 1 | 44 3 | (+) 949 | -0.004238 | | 2 1 2 1 | 2 3 1 1 | 44 3 | (-) 949 | -0.006570 | | 2 1 2 1 | 2 4 1 1 | 44 4 | (-) 950 | 0.006502 | | 2 1 2 1 | 2 5 1 1 | 44 5 | (+) 951 | 0.004552 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (+) 925 | -0.010204 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.017964 | | 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | -0.011272 | | 2 1 2 1 | 4 1 1 2 | 46 22 | (-) 1057 | 0.005816 | | 2 1 2 1 | 1 2 1 2 | 43 23 | (-) 926 | 0.010155 | | 2 1 2 1 | 2 2 1 2 | 44 23 | (+) 969 | 0.005597 | | 2 1 2 1 | 2 2 1 2 | 44 23 | (-) 969 | 0.009785 | | 2 1 2 1 | 3 2 1 2 | 45 23 | (+) 1013 | -0.005713 | | 2 1 2 1 | 3 2 1 2 | 45 23 | (-) 1013 | 0.009474 | | 2 1 2 1 | 4 2 1 2 | 46 23 | (-) 1058 | -0.004063 | | 2 1 2 1 | 7 2 1 2 | 49 23 | (-) 1199 | -0.004978 | | 2 1 2 1 | 1 3 1 2 | 43 24 | (-) 927 | -0.006864 | | 2 1 2 1 | 3 3 1 2 | 45 24 | (+) 1014 | 0.004061 | | 2 1 2 1 | 3 3 1 2 | 45 24 | (-) 1014 | -0.006026 | | 2 1 2 1 | 3 4 1 2 | 45 25 | (+) 1015 | -0.004419 | | 2 1 2 1 | 3 4 1 2 | 45 25 | (-) 1015 | 0.004855 | | 2 1 2 1 | 1 5 1 2 | 43 26 | (+) 929 | -0.004368 | | 2 1 2 1 | 2 8 1 2 | 44 29 | (+) 975 | 0.006649 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (+) 1432 | -0.005222 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | -0.005431 | | 3 1 3 1 | 5 1 1 1 | 57 1 | (-) 1597 | 0.005325 | | 3 1 3 1 | 2 2 1 1 | 54 2 | (+) 1433 | 0.006959 | | 3 1 3 1 | 2 2 1 1 | 54 2 | (-) 1433 | 0.017042 | | 3 1 3 1 | 2 3 1 1 | 54 3 | (+) 1434 | -0.004238 | | 3 1 3 1 | 2 3 1 1 | 54 3 | (-) 1434 | -0.006570 | | 3 1 3 1 | 2 4 1 1 | 54 4 | (-) 1435 | 0.006502 | | 3 1 3 1 | 2 5 1 1 | 54 5 | (+) 1436 | -0.004552 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (+) 1400 | -0.010204 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.017964 | | 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | -0.011272 | | 3 1 3 1 | 4 1 1 2 | 56 22 | (-) 1562 | 0.005816 | | 3 1 3 1 | 1 2 1 2 | 53 23 | (-) 1401 | 0.010155 | | 3 1 3 1 | 2 2 1 2 | 54 23 | (+) 1454 | 0.005597 | | 3 1 3 1 | 2 2 1 2 | 54 23 | (-) 1454 | 0.009785 | | 3 1 3 1 | 3 2 1 2 | 55 23 | (+) 1508 | -0.005713 | | 3 1 3 1 | 3 2 1 2 | 55 23 | (-) 1508 | 0.009474 | | 3 1 3 1 | 4 2 1 2 | 56 23 | (-) 1563 | -0.004063 | | 3 1 3 1 | 7 2 1 2 | 59 23 | (-) 1734 | -0.004978 | | 3 1 3 1 | 1 3 1 2 | 53 24 | (-) 1402 | -0.006864 | | 3 1 3 1 | 3 3 1 2 | 55 24 | (+) 1509 | 0.004061 | | 3 1 3 1 | 3 3 1 2 | 55 24 | (-) 1509 | -0.006026 | | 3 1 3 1 | 3 4 1 2 | 55 25 | (+) 1510 | -0.004419 | | 3 1 3 1 | 3 4 1 2 | 55 25 | (-) 1510 | 0.004855 | | 3 1 3 1 | 1 5 1 2 | 53 26 | (+) 1404 | 0.004368 | | 3 1 3 1 | 2 8 1 2 | 54 29 | (+) 1460 | 0.006649 | | 2 2 2 2 | 2 1 1 1 | 44 43 | (-) 989 | 0.010760 | | 3 2 3 2 | 2 1 1 1 | 54 43 | (-) 1474 | 0.006789 | | 3 2 3 2 | 1 2 1 1 | 53 44 | (-) 1422 | -0.006789 | | 3 2 3 2 | 2 2 1 1 | 54 44 | (+) 1475 | -0.005142 | | 3 2 3 2 | 3 2 1 1 | 55 44 | (+) 1529 | 0.006573 | | 3 2 3 2 | 2 3 1 1 | 54 45 | (+) 1476 | 0.006573 | | 3 3 3 3 | 2 1 1 1 | 54 53 | (-) 1484 | 0.010760 | | 2 2 1 1 | 2 2 2 1 | 12 2 | (-) 2021 | -0.004813 | | 2 2 1 1 | 5 2 2 1 | 15 2 | (-) 2060 | 0.004257 | | 2 2 1 1 | 2 1 2 2 | 12 11 | (-) 2030 | 0.004621 | | 2 2 1 1 | 3 2 2 2 | 13 12 | (-) 2043 | -0.004566 | | 1 2 2 1 | 2 2 1 1 | 22 2 | (-) 2186 | -0.010011 | | 1 2 2 1 | 5 2 1 1 | 25 2 | (-) 2255 | -0.015041 | | 1 2 2 1 | 1 2 1 2 | 21 12 | (-) 2175 | 0.005263 | | 1 2 2 1 | 2 2 1 2 | 22 12 | (-) 2196 | -0.005488 | | 1 2 2 1 | 5 2 1 2 | 25 12 | (-) 2265 | -0.006615 | | 1 2 2 1 | 6 2 1 2 | 26 12 | (-) 2290 | 0.004337 | | 1 2 2 1 | 8 2 1 2 | 28 12 | (-) 2343 | 0.005610 | | 1 2 2 1 | 11 2 1 2 | 31 12 | (-) 2430 | -0.007639 | | 1 2 2 1 | 1 3 1 2 | 21 13 | (-) 2176 | 0.005326 | | 4 2 3 1 | 1 2 1 1 | 42 2 | (+) 2816 | 0.004552 | | 4 2 3 1 | 1 2 1 1 | 42 2 | (-) 2816 | 0.015041 | | 4 2 3 1 | 1 1 1 2 | 42 11 | (+) 2825 | -0.004368 | | 4 2 3 1 | 1 2 1 2 | 42 12 | (-) 2826 | 0.006615 | | 4 2 3 1 | 3 2 1 2 | 44 12 | (-) 2911 | 0.007639 | | 1 1 2 2 | 2 1 1 1 | 22 21 | (-) 2205 | -0.004900 | | 1 1 2 2 | 5 1 1 1 | 25 21 | (-) 2274 | -0.007030 | | 1 1 2 2 | 5 2 1 1 | 25 22 | (-) 2275 | 0.006695 | | 1 1 2 2 | 5 3 1 1 | 25 23 | (-) 2276 | -0.004103 | | 4 1 3 2 | 1 1 1 1 | 42 21 | (-) 2835 | 0.007030 | | 4 1 3 2 | 1 2 1 1 | 42 22 | (-) 2836 | -0.006695 | | 4 1 3 2 | 1 3 1 1 | 42 23 | (-) 2837 | 0.004103 | | 4 1 3 2 | 3 5 1 1 | 44 25 | (+) 2924 | -0.008609 | | 4 1 3 2 | 1 11 1 1 | 42 31 | (+) 2845 | -0.008609 | | 3 3 1 1 | 2 2 2 1 | 12 2 | (-) 3056 | -0.004813 | | 3 3 1 1 | 5 2 2 1 | 15 2 | (-) 3095 | 0.004257 | | 3 3 1 1 | 2 1 2 2 | 12 11 | (-) 3065 | 0.004621 | | 3 3 1 1 | 3 2 2 2 | 13 12 | (-) 3078 | -0.004566 | | 4 3 2 1 | 1 2 1 1 | 21 2 | (+) 3200 | 0.004552 | | 4 3 2 1 | 1 2 1 1 | 21 2 | (-) 3200 | 0.015041 | | 4 3 2 1 | 1 1 1 2 | 21 11 | (+) 3209 | -0.004368 | | 4 3 2 1 | 1 2 1 2 | 21 12 | (-) 3210 | 0.006615 | | 4 3 2 1 | 3 2 1 2 | 23 12 | (-) 3253 | 0.007639 | | 1 3 3 1 | 2 2 1 1 | 26 2 | (-) 3315 | -0.010011 | | 1 3 3 1 | 5 2 1 1 | 29 2 | (-) 3396 | 0.015041 | | 1 3 3 1 | 1 2 1 2 | 25 12 | (-) 3300 | 0.005263 | | 1 3 3 1 | 2 2 1 2 | 26 12 | (-) 3325 | -0.005488 | | 1 3 3 1 | 5 2 1 2 | 29 12 | (-) 3406 | 0.006615 | | 1 3 3 1 | 6 2 1 2 | 30 12 | (-) 3435 | 0.004337 | | 1 3 3 1 | 8 2 1 2 | 32 12 | (-) 3496 | 0.005610 | | 1 3 3 1 | 11 2 1 2 | 35 12 | (-) 3595 | 0.007639 | | 1 3 3 1 | 1 3 1 2 | 25 13 | (-) 3301 | 0.005326 | | 1 4 3 2 | 1 1 1 1 | 25 21 | (-) 3309 | -0.007030 | | 1 4 3 2 | 2 1 1 1 | 26 21 | (-) 3334 | 0.006695 | | 1 4 3 2 | 3 1 1 1 | 27 21 | (-) 3360 | -0.004103 | | 1 1 3 3 | 2 1 1 1 | 26 25 | (-) 3338 | -0.004900 | | 1 1 3 3 | 5 1 1 1 | 29 25 | (-) 3419 | 0.007030 | | 1 1 3 3 | 5 2 1 1 | 29 26 | (-) 3420 | -0.006695 | | 1 1 3 3 | 5 3 1 1 | 29 27 | (-) 3421 | 0.004103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.198992 Printed all double excitations greater than 0.004010 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= 0.579433 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.507707 13.815406 2 0.566059 15.403254 3 0.579433 15.767171 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.683245069244549 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5940 % Double Excitation Contribution (+/-): 0.2763 % / 1.1297 % ||T1||/||T2|| : 8.3739 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.853787 | | 1 1 | 2 2 | 23 | | 0.389003 | | 1 1 | 4 2 | 25 | | 0.243447 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.026511 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.026511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.198589 Printed all double excitations greater than 0.023715 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2578 % Double Excitation Contribution (+/-): 0.2825 % / 0.4597 % ||T1||/||T2|| : 11.5644 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 43 | | 0.687333 | | 3 3 | 1 1 | 53 | | 0.687333 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.033069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.199256 Printed all double excitations greater than 0.017230 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9948 % Double Excitation Contribution (+/-): 0.1899 % / 0.8153 % ||T1||/||T2|| : 9.9239 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.354867 | | 1 1 | 2 2 | 23 | | -0.427480 | | 1 1 | 3 2 | 24 | | 0.230967 | | 2 2 | 2 1 | 44 | | 0.550953 | | 3 3 | 2 1 | 54 | | 0.550953 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.006390 | | 1 1 1 1 | 2 1 2 1 | 23 1 | (+) 254 | 0.007623 | | 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.006063 | | 1 1 1 1 | 4 1 2 1 | 25 1 | (+) 301 | 0.006559 | | 1 1 1 1 | 4 1 2 1 | 25 1 | (-) 301 | 0.004359 | | 1 1 1 1 | 6 1 2 1 | 27 1 | (-) 352 | -0.005215 | | 1 1 1 1 | 1 2 2 1 | 22 2 | (-) 233 | -0.006916 | | 1 1 1 1 | 2 2 2 1 | 23 2 | (-) 255 | -0.007302 | | 1 1 1 1 | 4 2 2 1 | 25 2 | (-) 302 | -0.007371 | | 1 1 1 1 | 8 2 2 1 | 29 2 | (-) 408 | -0.004517 | | 1 1 1 1 | 9 2 2 1 | 30 2 | (-) 437 | 0.004506 | | 1 1 1 1 | 1 3 2 1 | 22 3 | (-) 234 | 0.006986 | | 1 1 1 1 | 4 3 2 1 | 25 3 | (-) 303 | 0.004530 | | 1 1 1 1 | 2 1 2 2 | 23 22 | (-) 275 | 0.004794 | | 1 1 1 1 | 3 1 2 2 | 24 22 | (-) 298 | -0.013619 | | 1 1 1 1 | 4 1 2 2 | 25 22 | (-) 322 | 0.007914 | | 1 1 1 1 | 3 2 2 2 | 24 23 | (-) 299 | 0.011587 | | 1 1 1 1 | 4 2 2 2 | 25 23 | (-) 323 | -0.005850 | | 1 1 1 1 | 8 2 2 2 | 29 23 | (-) 429 | 0.007024 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (+) 947 | -0.005222 | | 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | -0.005431 | | 2 1 2 1 | 5 1 1 1 | 47 1 | (-) 1082 | 0.005325 | | 2 1 2 1 | 2 2 1 1 | 44 2 | (+) 948 | 0.006959 | | 2 1 2 1 | 2 2 1 1 | 44 2 | (-) 948 | 0.017042 | | 2 1 2 1 | 2 3 1 1 | 44 3 | (+) 949 | -0.004238 | | 2 1 2 1 | 2 3 1 1 | 44 3 | (-) 949 | -0.006570 | | 2 1 2 1 | 2 4 1 1 | 44 4 | (-) 950 | 0.006502 | | 2 1 2 1 | 2 5 1 1 | 44 5 | (+) 951 | 0.004552 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (+) 925 | -0.010204 | | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.017964 | | 2 1 2 1 | 2 1 1 2 | 44 22 | (-) 968 | -0.011272 | | 2 1 2 1 | 4 1 1 2 | 46 22 | (-) 1057 | 0.005816 | | 2 1 2 1 | 1 2 1 2 | 43 23 | (-) 926 | 0.010155 | | 2 1 2 1 | 2 2 1 2 | 44 23 | (+) 969 | 0.005597 | | 2 1 2 1 | 2 2 1 2 | 44 23 | (-) 969 | 0.009785 | | 2 1 2 1 | 3 2 1 2 | 45 23 | (+) 1013 | -0.005713 | | 2 1 2 1 | 3 2 1 2 | 45 23 | (-) 1013 | 0.009474 | | 2 1 2 1 | 4 2 1 2 | 46 23 | (-) 1058 | -0.004063 | | 2 1 2 1 | 7 2 1 2 | 49 23 | (-) 1199 | -0.004978 | | 2 1 2 1 | 1 3 1 2 | 43 24 | (-) 927 | -0.006864 | | 2 1 2 1 | 3 3 1 2 | 45 24 | (+) 1014 | 0.004061 | | 2 1 2 1 | 3 3 1 2 | 45 24 | (-) 1014 | -0.006026 | | 2 1 2 1 | 3 4 1 2 | 45 25 | (+) 1015 | -0.004419 | | 2 1 2 1 | 3 4 1 2 | 45 25 | (-) 1015 | 0.004855 | | 2 1 2 1 | 1 5 1 2 | 43 26 | (+) 929 | -0.004368 | | 2 1 2 1 | 2 8 1 2 | 44 29 | (+) 975 | 0.006649 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (+) 1432 | -0.005222 | | 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | -0.005431 | | 3 1 3 1 | 5 1 1 1 | 57 1 | (-) 1597 | 0.005325 | | 3 1 3 1 | 2 2 1 1 | 54 2 | (+) 1433 | 0.006959 | | 3 1 3 1 | 2 2 1 1 | 54 2 | (-) 1433 | 0.017042 | | 3 1 3 1 | 2 3 1 1 | 54 3 | (+) 1434 | -0.004238 | | 3 1 3 1 | 2 3 1 1 | 54 3 | (-) 1434 | -0.006570 | | 3 1 3 1 | 2 4 1 1 | 54 4 | (-) 1435 | 0.006502 | | 3 1 3 1 | 2 5 1 1 | 54 5 | (+) 1436 | -0.004552 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (+) 1400 | -0.010204 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.017964 | | 3 1 3 1 | 2 1 1 2 | 54 22 | (-) 1453 | -0.011272 | | 3 1 3 1 | 4 1 1 2 | 56 22 | (-) 1562 | 0.005816 | | 3 1 3 1 | 1 2 1 2 | 53 23 | (-) 1401 | 0.010155 | | 3 1 3 1 | 2 2 1 2 | 54 23 | (+) 1454 | 0.005597 | | 3 1 3 1 | 2 2 1 2 | 54 23 | (-) 1454 | 0.009785 | | 3 1 3 1 | 3 2 1 2 | 55 23 | (+) 1508 | -0.005713 | | 3 1 3 1 | 3 2 1 2 | 55 23 | (-) 1508 | 0.009474 | | 3 1 3 1 | 4 2 1 2 | 56 23 | (-) 1563 | -0.004063 | | 3 1 3 1 | 7 2 1 2 | 59 23 | (-) 1734 | -0.004978 | | 3 1 3 1 | 1 3 1 2 | 53 24 | (-) 1402 | -0.006864 | | 3 1 3 1 | 3 3 1 2 | 55 24 | (+) 1509 | 0.004061 | | 3 1 3 1 | 3 3 1 2 | 55 24 | (-) 1509 | -0.006026 | | 3 1 3 1 | 3 4 1 2 | 55 25 | (+) 1510 | -0.004419 | | 3 1 3 1 | 3 4 1 2 | 55 25 | (-) 1510 | 0.004855 | | 3 1 3 1 | 1 5 1 2 | 53 26 | (+) 1404 | 0.004368 | | 3 1 3 1 | 2 8 1 2 | 54 29 | (+) 1460 | 0.006649 | | 2 2 2 2 | 2 1 1 1 | 44 43 | (-) 989 | 0.010760 | | 3 2 3 2 | 2 1 1 1 | 54 43 | (-) 1474 | 0.006789 | | 3 2 3 2 | 1 2 1 1 | 53 44 | (-) 1422 | -0.006789 | | 3 2 3 2 | 2 2 1 1 | 54 44 | (+) 1475 | -0.005142 | | 3 2 3 2 | 3 2 1 1 | 55 44 | (+) 1529 | 0.006573 | | 3 2 3 2 | 2 3 1 1 | 54 45 | (+) 1476 | 0.006573 | | 3 3 3 3 | 2 1 1 1 | 54 53 | (-) 1484 | 0.010760 | | 2 2 1 1 | 2 2 2 1 | 12 2 | (-) 2021 | -0.004813 | | 2 2 1 1 | 5 2 2 1 | 15 2 | (-) 2060 | 0.004257 | | 2 2 1 1 | 2 1 2 2 | 12 11 | (-) 2030 | 0.004621 | | 2 2 1 1 | 3 2 2 2 | 13 12 | (-) 2043 | -0.004566 | | 1 2 2 1 | 2 2 1 1 | 22 2 | (-) 2186 | -0.010011 | | 1 2 2 1 | 5 2 1 1 | 25 2 | (-) 2255 | -0.015041 | | 1 2 2 1 | 1 2 1 2 | 21 12 | (-) 2175 | 0.005263 | | 1 2 2 1 | 2 2 1 2 | 22 12 | (-) 2196 | -0.005488 | | 1 2 2 1 | 5 2 1 2 | 25 12 | (-) 2265 | -0.006615 | | 1 2 2 1 | 6 2 1 2 | 26 12 | (-) 2290 | 0.004337 | | 1 2 2 1 | 8 2 1 2 | 28 12 | (-) 2343 | 0.005610 | | 1 2 2 1 | 11 2 1 2 | 31 12 | (-) 2430 | -0.007639 | | 1 2 2 1 | 1 3 1 2 | 21 13 | (-) 2176 | 0.005326 | | 4 2 3 1 | 1 2 1 1 | 42 2 | (+) 2816 | 0.004552 | | 4 2 3 1 | 1 2 1 1 | 42 2 | (-) 2816 | 0.015041 | | 4 2 3 1 | 1 1 1 2 | 42 11 | (+) 2825 | -0.004368 | | 4 2 3 1 | 1 2 1 2 | 42 12 | (-) 2826 | 0.006615 | | 4 2 3 1 | 3 2 1 2 | 44 12 | (-) 2911 | 0.007639 | | 1 1 2 2 | 2 1 1 1 | 22 21 | (-) 2205 | -0.004900 | | 1 1 2 2 | 5 1 1 1 | 25 21 | (-) 2274 | -0.007030 | | 1 1 2 2 | 5 2 1 1 | 25 22 | (-) 2275 | 0.006695 | | 1 1 2 2 | 5 3 1 1 | 25 23 | (-) 2276 | -0.004102 | | 4 1 3 2 | 1 1 1 1 | 42 21 | (-) 2835 | 0.007030 | | 4 1 3 2 | 1 2 1 1 | 42 22 | (-) 2836 | -0.006695 | | 4 1 3 2 | 1 3 1 1 | 42 23 | (-) 2837 | 0.004102 | | 4 1 3 2 | 3 5 1 1 | 44 25 | (+) 2924 | -0.008609 | | 4 1 3 2 | 1 11 1 1 | 42 31 | (+) 2845 | -0.008609 | | 3 3 1 1 | 2 2 2 1 | 12 2 | (-) 3056 | -0.004813 | | 3 3 1 1 | 5 2 2 1 | 15 2 | (-) 3095 | 0.004257 | | 3 3 1 1 | 2 1 2 2 | 12 11 | (-) 3065 | 0.004621 | | 3 3 1 1 | 3 2 2 2 | 13 12 | (-) 3078 | -0.004566 | | 4 3 2 1 | 1 2 1 1 | 21 2 | (+) 3200 | 0.004552 | | 4 3 2 1 | 1 2 1 1 | 21 2 | (-) 3200 | 0.015041 | | 4 3 2 1 | 1 1 1 2 | 21 11 | (+) 3209 | -0.004368 | | 4 3 2 1 | 1 2 1 2 | 21 12 | (-) 3210 | 0.006615 | | 4 3 2 1 | 3 2 1 2 | 23 12 | (-) 3253 | 0.007639 | | 1 3 3 1 | 2 2 1 1 | 26 2 | (-) 3315 | -0.010011 | | 1 3 3 1 | 5 2 1 1 | 29 2 | (-) 3396 | 0.015041 | | 1 3 3 1 | 1 2 1 2 | 25 12 | (-) 3300 | 0.005263 | | 1 3 3 1 | 2 2 1 2 | 26 12 | (-) 3325 | -0.005488 | | 1 3 3 1 | 5 2 1 2 | 29 12 | (-) 3406 | 0.006615 | | 1 3 3 1 | 6 2 1 2 | 30 12 | (-) 3435 | 0.004337 | | 1 3 3 1 | 8 2 1 2 | 32 12 | (-) 3496 | 0.005610 | | 1 3 3 1 | 11 2 1 2 | 35 12 | (-) 3595 | 0.007639 | | 1 3 3 1 | 1 3 1 2 | 25 13 | (-) 3301 | 0.005326 | | 1 4 3 2 | 1 1 1 1 | 25 21 | (-) 3309 | -0.007030 | | 1 4 3 2 | 2 1 1 1 | 26 21 | (-) 3334 | 0.006695 | | 1 4 3 2 | 3 1 1 1 | 27 21 | (-) 3360 | -0.004102 | | 1 1 3 3 | 2 1 1 1 | 26 25 | (-) 3338 | -0.004900 | | 1 1 3 3 | 5 1 1 1 | 29 25 | (-) 3419 | 0.007030 | | 1 1 3 3 | 5 2 1 1 | 29 26 | (-) 3420 | -0.006695 | | 1 1 3 3 | 5 3 1 1 | 29 27 | (-) 3421 | 0.004102 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.198992 Printed all double excitations greater than 0.004010 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= 0.566059 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.507697 13.815140 2 0.566060 15.403284 Converged root to diff. -0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.696617674670904 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5940 % Double Excitation Contribution (+/-): 0.2763 % / 1.1297 % ||T1||/||T2|| : 8.3739 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.853791 | | 1 1 | 2 2 | 23 | | 0.389003 | | 1 1 | 4 2 | 25 | | 0.243448 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.026511 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.026511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.198589 Printed all double excitations greater than 0.023715 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2578 % Double Excitation Contribution (+/-): 0.2825 % / 0.4597 % ||T1||/||T2|| : 11.5645 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 43 | | 0.687336 | | 3 3 | 1 1 | 53 | | 0.687336 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | -0.033069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.199256 Printed all double excitations greater than 0.017230 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.507697 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.507759 13.816822 Converged root to diff. -0.000062 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.754919097526908 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6004 % Double Excitation Contribution (+/-): 0.2749 % / 1.1247 % ||T1||/||T2|| : 8.3933 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 22 | | 0.853860 | | 1 1 | 2 2 | 23 | | 0.388960 | | 1 1 | 4 2 | 25 | | 0.243441 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.026394 | | 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.026394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.198595 Printed all double excitations greater than 0.023661 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4095 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= 0.574668 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3697312624 10.0608994354 2 0.4748213211 12.9205453991 3 0.5724344042 15.5767325090 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.892946711000320 @@ 2 2 -459.787856652307539 @@ 2 3 -459.690243569146787 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5835 % Double Excitation Contribution : 4.4165 % ||T1||/||T2|| : 4.6522 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.951978 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 8 1 2 | 4 29 | 1264 | -0.045338 | | 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | -0.044457 | | 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | -0.081664 | | 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | -0.062638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.195534 Printed all double excitations greater than 0.042031 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9205 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0021 % Double Excitation Contribution : 3.9979 % ||T1||/||T2|| : 4.9003 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.908012 | | 1 2 | 3 1 | 23 | | -0.273726 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.064366 | | 4 1 3 1 | 3 8 1 2 | 44 29 | 1304 | -0.046905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9517 Printed all single excitations greater than 0.195961 Printed all double excitations greater than 0.039989 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2132 % Double Excitation Contribution : 4.7868 % ||T1||/||T2|| : 4.4599 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.287733 | | 1 2 | 3 1 | 23 | | 0.924414 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | -0.087064 | | 1 1 2 1 | 17 10 1 2 | 37 31 | 1387 | -0.045400 | | 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | -0.055926 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.195155 Printed all double excitations greater than 0.043757 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= 0.572434 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.369732 10.060926 2 0.474823 12.920598 3 0.572436 15.576773 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 -459.690242090172092 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5835 % Double Excitation Contribution : 4.4165 % ||T1||/||T2|| : 4.6522 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.951979 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 8 1 2 | 4 29 | 1264 | -0.045338 | | 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | -0.044457 | | 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | -0.081664 | | 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | -0.062638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.195534 Printed all double excitations greater than 0.042031 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0021 % Double Excitation Contribution : 3.9979 % ||T1||/||T2|| : 4.9003 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.908013 | | 1 2 | 3 1 | 23 | | -0.273725 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.064366 | | 4 1 3 1 | 3 8 1 2 | 44 29 | 1304 | -0.046905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9517 Printed all single excitations greater than 0.195961 Printed all double excitations greater than 0.039989 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2132 % Double Excitation Contribution : 4.7868 % ||T1||/||T2|| : 4.4599 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.287729 | | 1 2 | 3 1 | 23 | | 0.924416 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | -0.087064 | | 1 1 2 1 | 17 10 1 2 | 37 31 | 1387 | -0.045400 | | 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | -0.055926 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.195155 Printed all double excitations greater than 0.043757 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= 0.474823 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.369829 10.063551 2 0.474930 12.923499 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= 0.474930 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.369829 10.063550 2 0.474930 12.923497 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 -459.787748188102114 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6103 % Double Excitation Contribution : 4.3897 % ||T1||/||T2|| : 4.6670 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.952147 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 8 1 2 | 4 29 | 1264 | -0.045120 | | 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | -0.044341 | | 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | -0.081284 | | 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | -0.062236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.195561 Printed all double excitations greater than 0.041903 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0171 % Double Excitation Contribution : 3.9829 % ||T1||/||T2|| : 4.9100 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.908107 | | 1 2 | 3 1 | 23 | | -0.273723 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.064163 | | 4 1 3 1 | 3 8 1 2 | 44 29 | 1304 | -0.046815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9518 Printed all single excitations greater than 0.195977 Printed all double excitations greater than 0.039914 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.369829 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.369929 10.066277 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.369929 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.369929 10.066276 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -459.892749138245676 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6362 % Double Excitation Contribution : 4.3638 % ||T1||/||T2|| : 4.6814 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.952300 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 8 1 2 | 4 29 | 1264 | -0.044909 | | 1 1 2 1 | 6 7 1 2 | 26 28 | 1241 | -0.044229 | | 1 1 2 1 | 3 8 1 2 | 23 29 | 1283 | -0.080917 | | 1 1 2 1 | 13 8 1 2 | 33 29 | 1293 | -0.061847 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.195588 Printed all double excitations greater than 0.041779 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8145 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= 0.560564 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3539126579 9.6304533114 2 0.4391532636 11.9499681817 3 0.5588710350 15.2076544572 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.908765315475478 @@ 2 2 -459.823524709836590 @@ 2 3 -459.703806938394166 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7751 % Double Excitation Contribution (+/-): 0.2601 % / 0.9648 % ||T1||/||T2|| : 8.9798 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.931630 | | 1 2 | 2 1 | 22 | | 0.264774 | | 1 2 | 4 1 | 24 | | 0.210215 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.037177 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (+) 1293 | -0.024253 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | 0.029860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.198771 Printed all double excitations greater than 0.022135 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0452 % Double Excitation Contribution (+/-): 0.1776 % / 0.7772 % ||T1||/||T2|| : 10.1849 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | -0.276485 | | 1 2 | 2 1 | 22 | | 0.870509 | | 1 2 | 3 1 | 23 | | -0.351245 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.022314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.199043 Printed all double excitations greater than 0.019543 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2077 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7430 % Double Excitation Contribution (+/-): 0.2395 % / 1.0175 % ||T1||/||T2|| : 8.8632 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.357359 | | 1 2 | 3 1 | 23 | | 0.916356 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | 0.029869 | | 1 1 2 1 | 17 10 1 2 | 37 31 | (-) 1387 | 0.023603 | | 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | 0.028788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198739 Printed all double excitations greater than 0.022423 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= 0.558871 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.353912 9.630430 2 0.439153 11.949972 3 0.558871 15.207643 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 -459.703807375488111 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7751 % Double Excitation Contribution (+/-): 0.2601 % / 0.9648 % ||T1||/||T2|| : 8.9798 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.931633 | | 1 2 | 2 1 | 22 | | 0.264766 | | 1 2 | 4 1 | 24 | | 0.210214 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.037177 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (+) 1293 | -0.024253 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | 0.029860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.198771 Printed all double excitations greater than 0.022135 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0452 % Double Excitation Contribution (+/-): 0.1776 % / 0.7772 % ||T1||/||T2|| : 10.1849 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | -0.276475 | | 1 2 | 2 1 | 22 | | 0.870512 | | 1 2 | 3 1 | 23 | | -0.351244 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.022314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.199043 Printed all double excitations greater than 0.019543 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2076 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7430 % Double Excitation Contribution (+/-): 0.2395 % / 1.0175 % ||T1||/||T2|| : 8.8632 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 22 | | 0.357357 | | 1 2 | 3 1 | 23 | | 0.916357 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | 0.029869 | | 1 1 2 1 | 17 10 1 2 | 37 31 | (-) 1387 | 0.023603 | | 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | 0.028788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198739 Printed all double excitations greater than 0.022423 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= 0.439153 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.354012 9.633168 2 0.439255 11.952724 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= 0.439255 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.354012 9.633169 2 0.439255 11.952723 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 -459.823423464642701 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7842 % Double Excitation Contribution (+/-): 0.2578 % / 0.9579 % ||T1||/||T2|| : 9.0141 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.931730 | | 1 2 | 2 1 | 22 | | 0.264658 | | 1 2 | 4 1 | 24 | | 0.210153 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.036960 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (+) 1293 | -0.024038 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | 0.029632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.198781 Printed all double excitations greater than 0.022052 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0500 % Double Excitation Contribution (+/-): 0.1764 % / 0.7736 % ||T1||/||T2|| : 10.2107 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | -0.276420 | | 1 2 | 2 1 | 22 | | 0.870560 | | 1 2 | 3 1 | 23 | | -0.351241 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.022245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.199048 Printed all double excitations greater than 0.019494 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.354012 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.354080 9.635014 Converged root to diff. -0.000068 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -459.908597701993699 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7898 % Double Excitation Contribution (+/-): 0.2564 % / 0.9538 % ||T1||/||T2|| : 9.0350 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.931789 | | 1 2 | 2 1 | 22 | | 0.264593 | | 1 2 | 4 1 | 24 | | 0.210114 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.036838 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (+) 1293 | -0.023923 | | 1 1 2 1 | 13 8 1 2 | 33 29 | (-) 1293 | 0.029507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.198786 Printed all double excitations greater than 0.022002 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4095 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= 0.574668 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3697312624 10.0608994354 2 0.4748213211 12.9205453991 3 0.5724344042 15.5767325090 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.892946711000320 @@ 3 2 -459.787856652307539 @@ 3 3 -459.690243569146787 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5835 % Double Excitation Contribution : 4.4165 % ||T1||/||T2|| : 4.6522 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.951978 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | -0.044457 | | 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | -0.062638 | | 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | -0.081664 | | 1 1 3 1 | 3 13 1 2 | 27 34 | 1512 | -0.045338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.195534 Printed all double excitations greater than 0.042031 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9205 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0021 % Double Excitation Contribution : 3.9979 % ||T1||/||T2|| : 4.9003 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.908012 | | 1 3 | 3 1 | 27 | | -0.273726 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 2 14 1 2 | 22 35 | 1552 | -0.046905 | | 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.064366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9517 Printed all single excitations greater than 0.195961 Printed all double excitations greater than 0.039989 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2132 % Double Excitation Contribution : 4.7868 % ||T1||/||T2|| : 4.4599 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.287733 | | 1 3 | 3 1 | 27 | | 0.924414 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 16 2 2 | 15 37 | 1635 | -0.045400 | | 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | -0.055926 | | 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | -0.087064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.195155 Printed all double excitations greater than 0.043757 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= 0.572434 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.369732 10.060926 2 0.474823 12.920598 3 0.572436 15.576773 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 -459.690242090172092 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5835 % Double Excitation Contribution : 4.4165 % ||T1||/||T2|| : 4.6522 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.951979 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | -0.044457 | | 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | -0.062638 | | 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | -0.081664 | | 1 1 3 1 | 3 13 1 2 | 27 34 | 1512 | -0.045338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.195534 Printed all double excitations greater than 0.042031 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0021 % Double Excitation Contribution : 3.9979 % ||T1||/||T2|| : 4.9003 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.908013 | | 1 3 | 3 1 | 27 | | -0.273725 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 2 14 1 2 | 22 35 | 1552 | -0.046905 | | 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.064366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9517 Printed all single excitations greater than 0.195961 Printed all double excitations greater than 0.039989 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2132 % Double Excitation Contribution : 4.7868 % ||T1||/||T2|| : 4.4599 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.287729 | | 1 3 | 3 1 | 27 | | 0.924416 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 16 2 2 | 15 37 | 1635 | -0.045400 | | 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | -0.055926 | | 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | -0.087064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.195155 Printed all double excitations greater than 0.043757 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= 0.474823 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.369829 10.063551 2 0.474930 12.923499 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= 0.474930 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.369829 10.063550 2 0.474930 12.923497 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 -459.787748188102114 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6103 % Double Excitation Contribution : 4.3897 % ||T1||/||T2|| : 4.6670 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.952147 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | -0.044341 | | 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | -0.062236 | | 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | -0.081284 | | 1 1 3 1 | 3 13 1 2 | 27 34 | 1512 | -0.045120 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.195561 Printed all double excitations greater than 0.041903 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0171 % Double Excitation Contribution : 3.9829 % ||T1||/||T2|| : 4.9100 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.908107 | | 1 3 | 3 1 | 27 | | -0.273723 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 2 14 1 2 | 22 35 | 1552 | -0.046815 | | 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.064163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9518 Printed all single excitations greater than 0.195977 Printed all double excitations greater than 0.039914 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.369829 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.369929 10.066277 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.369929 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.369929 10.066276 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -459.892749138245676 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6362 % Double Excitation Contribution : 4.3638 % ||T1||/||T2|| : 4.6814 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.952300 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 13 1 2 | 4 34 | 1489 | -0.044229 | | 3 1 1 1 | 1 14 1 2 | 1 35 | 1531 | -0.061847 | | 3 1 1 1 | 1 14 2 2 | 11 35 | 1541 | -0.080917 | | 1 1 3 1 | 3 13 1 2 | 27 34 | 1512 | -0.044909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.195588 Printed all double excitations greater than 0.041779 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8145 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= 0.560564 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3539126579 9.6304533114 2 0.4391532636 11.9499681817 3 0.5588710350 15.2076544572 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.908765315475478 @@ 3 2 -459.823524709836590 @@ 3 3 -459.703806938394166 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7751 % Double Excitation Contribution (+/-): 0.2601 % / 0.9648 % ||T1||/||T2|| : 8.9798 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.931630 | | 1 3 | 2 1 | 26 | | 0.264774 | | 1 3 | 4 1 | 28 | | 0.210215 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | 0.029860 | | 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.037177 | | 2 1 3 2 | 1 10 1 1 | 19 30 | (+) 3621 | 0.024253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.198771 Printed all double excitations greater than 0.022135 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0452 % Double Excitation Contribution (+/-): 0.1776 % / 0.7772 % ||T1||/||T2|| : 10.1849 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | -0.276485 | | 1 3 | 2 1 | 26 | | 0.870509 | | 1 3 | 3 1 | 27 | | -0.351245 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.022314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.199043 Printed all double excitations greater than 0.019543 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2077 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7430 % Double Excitation Contribution (+/-): 0.2395 % / 1.0175 % ||T1||/||T2|| : 8.8632 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.357359 | | 1 3 | 3 1 | 27 | | 0.916356 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 16 2 2 | 15 37 | (-) 1635 | 0.023603 | | 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | 0.028788 | | 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | 0.029869 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198739 Printed all double excitations greater than 0.022423 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= 0.558871 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.353912 9.630430 2 0.439153 11.949972 3 0.558871 15.207643 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 -459.703807375488111 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7751 % Double Excitation Contribution (+/-): 0.2601 % / 0.9648 % ||T1||/||T2|| : 8.9798 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.931633 | | 1 3 | 2 1 | 26 | | 0.264766 | | 1 3 | 4 1 | 28 | | 0.210214 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | 0.029860 | | 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.037177 | | 2 1 3 2 | 1 10 1 1 | 19 30 | (+) 3621 | 0.024253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.198771 Printed all double excitations greater than 0.022135 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0452 % Double Excitation Contribution (+/-): 0.1776 % / 0.7772 % ||T1||/||T2|| : 10.1849 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | -0.276475 | | 1 3 | 2 1 | 26 | | 0.870512 | | 1 3 | 3 1 | 27 | | -0.351244 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.022314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.199043 Printed all double excitations greater than 0.019543 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2076 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7430 % Double Excitation Contribution (+/-): 0.2395 % / 1.0175 % ||T1||/||T2|| : 8.8632 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | 0.357357 | | 1 3 | 3 1 | 27 | | 0.916357 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 16 2 2 | 15 37 | (-) 1635 | 0.023603 | | 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | 0.028788 | | 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | 0.029869 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198739 Printed all double excitations greater than 0.022423 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= 0.439153 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.354012 9.633168 2 0.439255 11.952724 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= 0.439255 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.354012 9.633169 2 0.439255 11.952723 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 -459.823423464642701 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7842 % Double Excitation Contribution (+/-): 0.2578 % / 0.9579 % ||T1||/||T2|| : 9.0141 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.931730 | | 1 3 | 2 1 | 26 | | 0.264658 | | 1 3 | 4 1 | 28 | | 0.210153 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | 0.029632 | | 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.036960 | | 2 1 3 2 | 1 10 1 1 | 19 30 | (+) 3621 | 0.024038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.198781 Printed all double excitations greater than 0.022052 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0500 % Double Excitation Contribution (+/-): 0.1764 % / 0.7736 % ||T1||/||T2|| : 10.2107 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | -0.276420 | | 1 3 | 2 1 | 26 | | 0.870560 | | 1 3 | 3 1 | 27 | | -0.351241 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.022245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.199048 Printed all double excitations greater than 0.019494 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.354012 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.354080 9.635014 Converged root to diff. -0.000068 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -459.908597701993699 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7898 % Double Excitation Contribution (+/-): 0.2564 % / 0.9538 % ||T1||/||T2|| : 9.0350 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.931789 | | 1 3 | 2 1 | 26 | | 0.264593 | | 1 3 | 4 1 | 28 | | 0.210114 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 14 1 2 | 1 35 | (-) 1531 | 0.029507 | | 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.036838 | | 2 1 3 2 | 1 10 1 1 | 19 30 | (+) 3621 | 0.023923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.198786 Printed all double excitations greater than 0.022002 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3789 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= 0.650456 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6090003889 16.5717435659 2 0.6116894460 16.6449165333 3 0.6497331403 17.6801381154 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.653677584510319 @@ 4 2 -459.650988527357072 @@ 4 3 -459.612944833066138 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5474 % Double Excitation Contribution : 4.4526 % ||T1||/||T2|| : 4.6324 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.689728 | | 3 2 | 1 1 | 9 | | 0.689728 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.061195 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.052254 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.052254 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.061195 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.195497 Printed all double excitations greater than 0.042202 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7422 % Double Excitation Contribution : 4.2578 % ||T1||/||T2|| : 4.7420 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.689749 | | 3 2 | 1 1 | 9 | | -0.689749 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.049741 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.049741 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.049741 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.049741 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.195696 Printed all double excitations greater than 0.041269 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6801 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1682 % Double Excitation Contribution : 3.8318 % ||T1||/||T2|| : 5.0097 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 20 | | -0.691263 | | 3 2 | 2 1 | 10 | | 0.691263 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.009713 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 46 | -0.009713 | | 3 2 1 1 | 2 2 2 1 | 12 2 | 57 | -0.010783 | | 3 2 1 1 | 2 2 1 2 | 2 12 | 497 | 0.010783 | | 3 2 1 1 | 3 2 2 2 | 13 12 | 508 | -0.008768 | | 3 2 1 1 | 2 3 2 2 | 12 13 | 552 | 0.008768 | | 4 2 2 1 | 1 2 1 1 | 21 2 | 66 | -0.008631 | | 4 2 2 1 | 2 2 1 1 | 22 2 | 67 | -0.019325 | | 4 2 2 1 | 4 2 1 1 | 24 2 | 69 | -0.013558 | | 4 2 2 1 | 2 2 1 2 | 22 12 | 517 | -0.015008 | | 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | -0.038684 | | 1 2 3 1 | 2 2 1 1 | 26 2 | 71 | 0.010705 | | 1 2 3 1 | 6 2 1 1 | 30 2 | 75 | -0.009878 | | 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | 0.038684 | | 1 2 3 1 | 19 2 1 1 | 43 2 | 88 | -0.009878 | | 1 2 3 1 | 1 2 1 2 | 25 12 | 520 | -0.023134 | | 1 2 3 1 | 2 2 1 2 | 26 12 | 521 | 0.007933 | | 1 2 3 1 | 7 2 1 2 | 31 12 | 526 | -0.019758 | | 1 2 3 1 | 18 2 1 2 | 42 12 | 537 | 0.023134 | | 1 2 3 1 | 20 2 1 2 | 44 12 | 539 | 0.019758 | | 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | -0.038684 | | 3 1 1 2 | 2 1 2 1 | 12 21 | 912 | -0.023134 | | 3 1 1 2 | 2 2 1 1 | 2 22 | 947 | 0.009878 | | 3 1 1 2 | 2 3 2 1 | 12 23 | 1002 | -0.019758 | | 3 1 1 2 | 2 5 1 1 | 2 25 | 1082 | 0.008631 | | 3 1 1 2 | 2 6 1 1 | 2 26 | 1127 | 0.019325 | | 3 1 1 2 | 2 6 2 1 | 12 26 | 1137 | 0.015008 | | 3 1 1 2 | 2 8 1 1 | 2 28 | 1217 | 0.013558 | | 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | -0.038684 | | 3 1 1 2 | 2 9 2 1 | 12 29 | 1272 | -0.023134 | | 3 1 1 2 | 2 10 1 1 | 2 30 | 1307 | -0.010705 | | 3 1 1 2 | 2 10 2 1 | 12 30 | 1317 | -0.007933 | | 3 1 1 2 | 2 14 1 1 | 2 34 | 1487 | -0.009878 | | 3 1 1 2 | 2 15 2 1 | 12 35 | 1542 | -0.019758 | | 4 1 2 2 | 2 1 1 1 | 22 21 | 922 | 0.012586 | | 4 1 2 2 | 3 1 1 1 | 23 21 | 923 | -0.012409 | | 4 1 2 2 | 2 9 1 1 | 22 29 | 1282 | 0.012586 | | 4 1 2 2 | 3 9 1 1 | 23 29 | 1283 | -0.012409 | | 1 1 3 2 | 2 1 1 1 | 26 21 | 926 | 0.008293 | | 1 1 3 2 | 4 1 1 1 | 28 21 | 928 | 0.016032 | | 1 1 3 2 | 1 6 1 1 | 25 26 | 1150 | 0.012586 | | 1 1 3 2 | 18 6 1 1 | 42 26 | 1167 | -0.012586 | | 1 1 3 2 | 1 7 1 1 | 25 27 | 1195 | -0.012409 | | 1 1 3 2 | 18 7 1 1 | 42 27 | 1212 | 0.012409 | | 1 1 3 2 | 2 9 1 1 | 26 29 | 1286 | 0.008293 | | 1 1 3 2 | 4 9 1 1 | 28 29 | 1288 | 0.016032 | | 1 1 3 2 | 1 10 1 1 | 25 30 | 1330 | 0.008293 | | 1 1 3 2 | 18 10 1 1 | 42 30 | 1347 | -0.008293 | | 1 1 3 2 | 1 12 1 1 | 25 32 | 1420 | 0.016032 | | 1 1 3 2 | 18 12 1 1 | 42 32 | 1437 | -0.016032 | | 4 1 1 1 | 2 16 2 1 | 6 16 | 2451 | 0.012521 | | 4 1 1 1 | 4 20 2 1 | 8 20 | 2565 | 0.016581 | | 4 1 1 1 | 2 21 1 1 | 2 21 | 2587 | -0.014892 | | 4 1 1 1 | 3 21 1 1 | 3 21 | 2588 | -0.025965 | | 4 1 1 1 | 2 1 1 2 | 2 22 | 2615 | -0.012521 | | 4 1 1 1 | 1 3 1 2 | 1 24 | 2670 | -0.015025 | | 4 1 1 1 | 2 4 1 2 | 2 25 | 2699 | 0.022557 | | 4 1 1 1 | 3 8 1 2 | 3 29 | 2812 | -0.008139 | | 3 1 2 1 | 8 2 1 1 | 16 2 | 2069 | -0.025965 | | 3 1 2 1 | 4 11 1 1 | 12 11 | 2317 | -0.017622 | | 3 1 2 1 | 5 1 1 2 | 13 22 | 2626 | -0.026609 | | 3 1 2 1 | 6 1 1 2 | 14 22 | 2627 | -0.008623 | | 3 1 2 1 | 7 1 1 2 | 15 22 | 2628 | 0.016575 | | 3 1 2 1 | 10 1 1 2 | 18 22 | 2631 | 0.017710 | | 3 1 2 1 | 5 8 1 2 | 13 29 | 2822 | -0.010119 | | 3 1 2 1 | 2 10 1 2 | 10 31 | 2875 | 0.017710 | | 2 1 3 1 | 8 2 1 1 | 26 2 | 2079 | 0.025965 | | 2 1 3 1 | 4 11 1 1 | 22 11 | 2327 | 0.017622 | | 2 1 3 1 | 6 15 1 1 | 24 15 | 2441 | -0.012521 | | 2 1 3 1 | 9 20 1 1 | 27 20 | 2584 | -0.009874 | | 2 1 3 1 | 10 20 1 1 | 28 20 | 2585 | -0.017100 | | 2 1 3 1 | 6 21 1 1 | 24 21 | 2609 | -0.017622 | | 2 1 3 1 | 7 21 1 1 | 25 21 | 2610 | 0.010934 | | 2 1 3 1 | 1 1 1 2 | 19 22 | 2632 | -0.011062 | | 2 1 3 1 | 5 1 1 2 | 23 22 | 2636 | -0.008981 | | 2 1 3 1 | 6 1 1 2 | 24 22 | 2637 | -0.008623 | | 2 1 3 1 | 10 1 1 2 | 28 22 | 2641 | -0.017710 | | 2 1 3 1 | 8 2 1 2 | 26 23 | 2667 | -0.010419 | | 2 1 3 1 | 9 2 1 2 | 27 23 | 2668 | -0.015707 | | 2 1 3 1 | 10 2 1 2 | 28 23 | 2669 | 0.011313 | | 2 1 3 1 | 2 3 1 2 | 20 24 | 2689 | 0.013036 | | 2 1 3 1 | 2 10 1 2 | 20 31 | 2885 | -0.017710 | | 2 1 3 1 | 5 11 1 2 | 23 32 | 2916 | 0.008080 | | 2 1 3 1 | 8 12 1 2 | 26 33 | 2947 | -0.012311 | | 2 1 3 1 | 4 21 1 2 | 22 42 | 3195 | -0.016581 | | 4 2 1 2 | 3 1 1 1 | 3 43 | 3204 | 0.009874 | | 4 2 1 2 | 4 1 1 1 | 4 43 | 3205 | 0.017100 | | 4 2 1 2 | 2 1 2 1 | 6 43 | 3207 | 0.014892 | | 4 2 1 2 | 3 1 2 1 | 7 43 | 3208 | -0.025965 | | 4 2 1 2 | 1 2 1 1 | 1 44 | 3230 | -0.010934 | | 4 2 1 2 | 2 2 2 1 | 6 44 | 3235 | -0.012521 | | 4 2 1 2 | 1 3 1 1 | 1 45 | 3258 | -0.016575 | | 4 2 1 2 | 4 3 1 1 | 4 45 | 3261 | -0.017710 | | 4 2 1 2 | 1 3 2 1 | 5 45 | 3262 | 0.011062 | | 4 2 1 2 | 2 4 1 1 | 2 46 | 3287 | 0.010419 | | 4 2 1 2 | 3 4 1 1 | 3 46 | 3288 | 0.015707 | | 4 2 1 2 | 4 4 1 1 | 4 46 | 3289 | -0.011313 | | 4 2 1 2 | 1 4 2 1 | 5 46 | 3290 | 0.015025 | | 4 2 1 2 | 2 5 2 1 | 6 47 | 3319 | -0.013036 | | 4 2 1 2 | 3 9 2 1 | 7 51 | 3432 | 0.010119 | | 3 2 2 2 | 9 2 1 1 | 17 44 | 3246 | 0.008981 | | 3 2 2 2 | 10 2 1 1 | 18 44 | 3247 | 0.008623 | | 3 2 2 2 | 9 9 1 1 | 17 51 | 3442 | 0.008139 | | 2 2 3 2 | 10 1 1 1 | 28 43 | 3229 | -0.017622 | | 2 2 3 2 | 4 2 1 1 | 22 44 | 3251 | 0.017710 | | 2 2 3 2 | 9 2 1 1 | 27 44 | 3256 | 0.026609 | | 2 2 3 2 | 10 2 1 1 | 28 44 | 3257 | 0.008623 | | 2 2 3 2 | 6 4 1 1 | 24 46 | 3309 | -0.022557 | | 3 3 2 3 | 6 1 1 1 | 14 53 | 3495 | 0.017710 | | 2 3 3 3 | 6 1 1 1 | 24 53 | 3505 | -0.017710 | | 2 3 3 3 | 9 2 1 1 | 27 54 | 3536 | -0.008080 | | 2 3 3 3 | 2 3 1 1 | 20 55 | 3557 | 0.012311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.196131 Printed all double excitations greater than 0.007830 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= 0.649733 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.609001 16.571761 2 0.611690 16.644930 3 0.649734 17.680154 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.612944242691128 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5474 % Double Excitation Contribution : 4.4526 % ||T1||/||T2|| : 4.6324 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.689728 | | 3 2 | 1 1 | 9 | | 0.689728 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.061195 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.052254 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.052254 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.061195 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.195497 Printed all double excitations greater than 0.042202 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7422 % Double Excitation Contribution : 4.2578 % ||T1||/||T2|| : 4.7420 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.689749 | | 3 2 | 1 1 | 9 | | -0.689749 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.049741 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.049741 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.049741 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.049741 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.195696 Printed all double excitations greater than 0.041269 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1682 % Double Excitation Contribution : 3.8318 % ||T1||/||T2|| : 5.0097 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 20 | | -0.691263 | | 3 2 | 2 1 | 10 | | 0.691263 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.009713 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 46 | -0.009713 | | 3 2 1 1 | 2 2 2 1 | 12 2 | 57 | -0.010783 | | 3 2 1 1 | 2 2 1 2 | 2 12 | 497 | 0.010783 | | 3 2 1 1 | 3 2 2 2 | 13 12 | 508 | -0.008768 | | 3 2 1 1 | 2 3 2 2 | 12 13 | 552 | 0.008768 | | 4 2 2 1 | 1 2 1 1 | 21 2 | 66 | -0.008631 | | 4 2 2 1 | 2 2 1 1 | 22 2 | 67 | -0.019325 | | 4 2 2 1 | 4 2 1 1 | 24 2 | 69 | -0.013558 | | 4 2 2 1 | 2 2 1 2 | 22 12 | 517 | -0.015008 | | 1 2 3 1 | 1 2 1 1 | 25 2 | 70 | -0.038684 | | 1 2 3 1 | 2 2 1 1 | 26 2 | 71 | 0.010705 | | 1 2 3 1 | 6 2 1 1 | 30 2 | 75 | -0.009878 | | 1 2 3 1 | 18 2 1 1 | 42 2 | 87 | 0.038684 | | 1 2 3 1 | 19 2 1 1 | 43 2 | 88 | -0.009878 | | 1 2 3 1 | 1 2 1 2 | 25 12 | 520 | -0.023134 | | 1 2 3 1 | 2 2 1 2 | 26 12 | 521 | 0.007933 | | 1 2 3 1 | 7 2 1 2 | 31 12 | 526 | -0.019758 | | 1 2 3 1 | 18 2 1 2 | 42 12 | 537 | 0.023134 | | 1 2 3 1 | 20 2 1 2 | 44 12 | 539 | 0.019758 | | 3 1 1 2 | 2 1 1 1 | 2 21 | 902 | -0.038684 | | 3 1 1 2 | 2 1 2 1 | 12 21 | 912 | -0.023134 | | 3 1 1 2 | 2 2 1 1 | 2 22 | 947 | 0.009878 | | 3 1 1 2 | 2 3 2 1 | 12 23 | 1002 | -0.019758 | | 3 1 1 2 | 2 5 1 1 | 2 25 | 1082 | 0.008631 | | 3 1 1 2 | 2 6 1 1 | 2 26 | 1127 | 0.019325 | | 3 1 1 2 | 2 6 2 1 | 12 26 | 1137 | 0.015008 | | 3 1 1 2 | 2 8 1 1 | 2 28 | 1217 | 0.013558 | | 3 1 1 2 | 2 9 1 1 | 2 29 | 1262 | -0.038684 | | 3 1 1 2 | 2 9 2 1 | 12 29 | 1272 | -0.023134 | | 3 1 1 2 | 2 10 1 1 | 2 30 | 1307 | -0.010705 | | 3 1 1 2 | 2 10 2 1 | 12 30 | 1317 | -0.007933 | | 3 1 1 2 | 2 14 1 1 | 2 34 | 1487 | -0.009878 | | 3 1 1 2 | 2 15 2 1 | 12 35 | 1542 | -0.019758 | | 4 1 2 2 | 2 1 1 1 | 22 21 | 922 | 0.012586 | | 4 1 2 2 | 3 1 1 1 | 23 21 | 923 | -0.012409 | | 4 1 2 2 | 2 9 1 1 | 22 29 | 1282 | 0.012586 | | 4 1 2 2 | 3 9 1 1 | 23 29 | 1283 | -0.012409 | | 1 1 3 2 | 2 1 1 1 | 26 21 | 926 | 0.008293 | | 1 1 3 2 | 4 1 1 1 | 28 21 | 928 | 0.016032 | | 1 1 3 2 | 1 6 1 1 | 25 26 | 1150 | 0.012586 | | 1 1 3 2 | 18 6 1 1 | 42 26 | 1167 | -0.012586 | | 1 1 3 2 | 1 7 1 1 | 25 27 | 1195 | -0.012409 | | 1 1 3 2 | 18 7 1 1 | 42 27 | 1212 | 0.012409 | | 1 1 3 2 | 2 9 1 1 | 26 29 | 1286 | 0.008293 | | 1 1 3 2 | 4 9 1 1 | 28 29 | 1288 | 0.016032 | | 1 1 3 2 | 1 10 1 1 | 25 30 | 1330 | 0.008293 | | 1 1 3 2 | 18 10 1 1 | 42 30 | 1347 | -0.008293 | | 1 1 3 2 | 1 12 1 1 | 25 32 | 1420 | 0.016032 | | 1 1 3 2 | 18 12 1 1 | 42 32 | 1437 | -0.016032 | | 4 1 1 1 | 2 16 2 1 | 6 16 | 2451 | 0.012521 | | 4 1 1 1 | 4 20 2 1 | 8 20 | 2565 | 0.016581 | | 4 1 1 1 | 2 21 1 1 | 2 21 | 2587 | -0.014892 | | 4 1 1 1 | 3 21 1 1 | 3 21 | 2588 | -0.025965 | | 4 1 1 1 | 2 1 1 2 | 2 22 | 2615 | -0.012521 | | 4 1 1 1 | 1 3 1 2 | 1 24 | 2670 | -0.015025 | | 4 1 1 1 | 2 4 1 2 | 2 25 | 2699 | 0.022557 | | 4 1 1 1 | 3 8 1 2 | 3 29 | 2812 | -0.008139 | | 3 1 2 1 | 8 2 1 1 | 16 2 | 2069 | -0.025965 | | 3 1 2 1 | 4 11 1 1 | 12 11 | 2317 | -0.017622 | | 3 1 2 1 | 5 1 1 2 | 13 22 | 2626 | -0.026609 | | 3 1 2 1 | 6 1 1 2 | 14 22 | 2627 | -0.008623 | | 3 1 2 1 | 7 1 1 2 | 15 22 | 2628 | 0.016575 | | 3 1 2 1 | 10 1 1 2 | 18 22 | 2631 | 0.017710 | | 3 1 2 1 | 5 8 1 2 | 13 29 | 2822 | -0.010119 | | 3 1 2 1 | 2 10 1 2 | 10 31 | 2875 | 0.017710 | | 2 1 3 1 | 8 2 1 1 | 26 2 | 2079 | 0.025965 | | 2 1 3 1 | 4 11 1 1 | 22 11 | 2327 | 0.017622 | | 2 1 3 1 | 6 15 1 1 | 24 15 | 2441 | -0.012521 | | 2 1 3 1 | 9 20 1 1 | 27 20 | 2584 | -0.009874 | | 2 1 3 1 | 10 20 1 1 | 28 20 | 2585 | -0.017100 | | 2 1 3 1 | 6 21 1 1 | 24 21 | 2609 | -0.017622 | | 2 1 3 1 | 7 21 1 1 | 25 21 | 2610 | 0.010934 | | 2 1 3 1 | 1 1 1 2 | 19 22 | 2632 | -0.011062 | | 2 1 3 1 | 5 1 1 2 | 23 22 | 2636 | -0.008981 | | 2 1 3 1 | 6 1 1 2 | 24 22 | 2637 | -0.008623 | | 2 1 3 1 | 10 1 1 2 | 28 22 | 2641 | -0.017710 | | 2 1 3 1 | 8 2 1 2 | 26 23 | 2667 | -0.010419 | | 2 1 3 1 | 9 2 1 2 | 27 23 | 2668 | -0.015707 | | 2 1 3 1 | 10 2 1 2 | 28 23 | 2669 | 0.011313 | | 2 1 3 1 | 2 3 1 2 | 20 24 | 2689 | 0.013036 | | 2 1 3 1 | 2 10 1 2 | 20 31 | 2885 | -0.017710 | | 2 1 3 1 | 5 11 1 2 | 23 32 | 2916 | 0.008080 | | 2 1 3 1 | 8 12 1 2 | 26 33 | 2947 | -0.012311 | | 2 1 3 1 | 4 21 1 2 | 22 42 | 3195 | -0.016581 | | 4 2 1 2 | 3 1 1 1 | 3 43 | 3204 | 0.009874 | | 4 2 1 2 | 4 1 1 1 | 4 43 | 3205 | 0.017100 | | 4 2 1 2 | 2 1 2 1 | 6 43 | 3207 | 0.014892 | | 4 2 1 2 | 3 1 2 1 | 7 43 | 3208 | -0.025965 | | 4 2 1 2 | 1 2 1 1 | 1 44 | 3230 | -0.010934 | | 4 2 1 2 | 2 2 2 1 | 6 44 | 3235 | -0.012521 | | 4 2 1 2 | 1 3 1 1 | 1 45 | 3258 | -0.016575 | | 4 2 1 2 | 4 3 1 1 | 4 45 | 3261 | -0.017710 | | 4 2 1 2 | 1 3 2 1 | 5 45 | 3262 | 0.011062 | | 4 2 1 2 | 2 4 1 1 | 2 46 | 3287 | 0.010419 | | 4 2 1 2 | 3 4 1 1 | 3 46 | 3288 | 0.015707 | | 4 2 1 2 | 4 4 1 1 | 4 46 | 3289 | -0.011313 | | 4 2 1 2 | 1 4 2 1 | 5 46 | 3290 | 0.015025 | | 4 2 1 2 | 2 5 2 1 | 6 47 | 3319 | -0.013036 | | 4 2 1 2 | 3 9 2 1 | 7 51 | 3432 | 0.010119 | | 3 2 2 2 | 9 2 1 1 | 17 44 | 3246 | 0.008981 | | 3 2 2 2 | 10 2 1 1 | 18 44 | 3247 | 0.008623 | | 3 2 2 2 | 9 9 1 1 | 17 51 | 3442 | 0.008139 | | 2 2 3 2 | 10 1 1 1 | 28 43 | 3229 | -0.017622 | | 2 2 3 2 | 4 2 1 1 | 22 44 | 3251 | 0.017710 | | 2 2 3 2 | 9 2 1 1 | 27 44 | 3256 | 0.026609 | | 2 2 3 2 | 10 2 1 1 | 28 44 | 3257 | 0.008623 | | 2 2 3 2 | 6 4 1 1 | 24 46 | 3309 | -0.022557 | | 3 3 2 3 | 6 1 1 1 | 14 53 | 3495 | 0.017710 | | 2 3 3 3 | 6 1 1 1 | 24 53 | 3505 | -0.017710 | | 2 3 3 3 | 9 2 1 1 | 27 54 | 3536 | -0.008080 | | 2 3 3 3 | 2 3 1 1 | 20 55 | 3557 | 0.012311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.196131 Printed all double excitations greater than 0.007830 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= 0.611690 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.609047 16.573007 2 0.611728 16.645957 Converged root to diff. -0.000038 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.650950274915090 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5555 % Double Excitation Contribution : 4.4445 % ||T1||/||T2|| : 4.6368 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.689758 | | 3 2 | 1 1 | 9 | | 0.689758 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.061139 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.052180 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.052180 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.061139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.195505 Printed all double excitations greater than 0.042164 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6460 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7493 % Double Excitation Contribution : 4.2507 % ||T1||/||T2|| : 4.7461 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.689775 | | 3 2 | 1 1 | 9 | | -0.689775 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.049680 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.049680 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.049680 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.049680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.195703 Printed all double excitations greater than 0.041234 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.609047 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.609049 16.573070 Converged root to diff. -0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.653628849637300 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5555 % Double Excitation Contribution : 4.4445 % ||T1||/||T2|| : 4.6368 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.689758 | | 3 2 | 1 1 | 9 | | 0.689758 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.061139 | | 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.052180 | | 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.052180 | | 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.061139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.195505 Printed all double excitations greater than 0.042164 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7550 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= 0.622100 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5918976727 16.1063549840 2 0.6131279683 16.6840607164 3 0.6218572585 16.9215967858 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.670780300722868 @@ 4 2 -459.649550005052902 @@ 4 3 -459.640820714856602 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1064 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9644 % Double Excitation Contribution (+/-): 0.1792 % / 0.8564 % ||T1||/||T2|| : 9.7756 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.699978 | | 3 2 | 1 1 | 9 | | 0.699978 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.023328 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.023328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.198962 Printed all double excitations greater than 0.020353 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6918 % Double Excitation Contribution (+/-): 0.1997 % / 1.1085 % ||T1||/||T2|| : 8.6858 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.700891 | | 3 2 | 1 1 | 9 | | -0.700891 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.029326 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.029326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.198688 Printed all double excitations greater than 0.022875 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1827 % Double Excitation Contribution (+/-): 0.1298 % / 0.6876 % ||T1||/||T2|| : 11.0159 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 20 | | 0.698254 | | 3 2 | 2 1 | 10 | | 0.698254 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | -0.019525 | | 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | 0.019525 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.199181 Printed all double excitations greater than 0.018081 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= 0.621857 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.591898 16.106355 2 0.613128 16.684061 3 0.621857 16.921599 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.640820624908315 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1064 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9644 % Double Excitation Contribution (+/-): 0.1792 % / 0.8564 % ||T1||/||T2|| : 9.7756 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.699978 | | 3 2 | 1 1 | 9 | | 0.699978 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.023328 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.023328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.198962 Printed all double excitations greater than 0.020353 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6918 % Double Excitation Contribution (+/-): 0.1997 % / 1.1085 % ||T1||/||T2|| : 8.6858 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.700891 | | 3 2 | 1 1 | 9 | | -0.700891 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.029326 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.029326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.198688 Printed all double excitations greater than 0.022875 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1827 % Double Excitation Contribution (+/-): 0.1298 % / 0.6876 % ||T1||/||T2|| : 11.0159 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 20 | | 0.698254 | | 3 2 | 2 1 | 10 | | 0.698254 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 18 2 1 1 | 42 2 | (-) 87 | -0.019525 | | 3 1 1 2 | 2 1 1 1 | 2 21 | (-) 902 | 0.019525 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.199181 Printed all double excitations greater than 0.018081 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= 0.613128 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.591898 16.106373 2 0.613128 16.684063 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.649549914524641 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1064 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9644 % Double Excitation Contribution (+/-): 0.1792 % / 0.8564 % ||T1||/||T2|| : 9.7756 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.699978 | | 3 2 | 1 1 | 9 | | 0.699978 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.023328 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.023328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.198962 Printed all double excitations greater than 0.020353 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6918 % Double Excitation Contribution (+/-): 0.1997 % / 1.1085 % ||T1||/||T2|| : 8.6858 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.700891 | | 3 2 | 1 1 | 9 | | -0.700891 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.029326 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.029326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.198688 Printed all double excitations greater than 0.022875 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.591898 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.591925 16.107095 Converged root to diff. -0.000027 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.670753116666901 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1071 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9658 % Double Excitation Contribution (+/-): 0.1790 % / 0.8553 % ||T1||/||T2|| : 9.7821 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 19 | | 0.699984 | | 3 2 | 1 1 | 9 | | 0.699984 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | 0.023303 | | 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.023303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.198963 Printed all double excitations greater than 0.020339 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -460.0326459887 Total MP2 energy: -460.2355737550 Total CC2 energy: -460.2360461188 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5512336 | 14.99983 | 120981.796 | 96.60 | | ^1A1 | 2 | 0.6161252 | 16.76562 | 135223.851 | 97.95 | | ^1A1 | 3 | 0.6535071 | 17.78283 | 143428.238 | 97.23 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5138049 | 13.98134 | 112767.132 | 99.17 | | ^3A1 | 2 | 0.5685150 | 15.47008 | 124774.629 | 99.52 | | ^3A1 | 3 | 0.5841181 | 15.89466 | 128199.098 | 99.40 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3739067 | 10.17452 | 82063.039 | 97.15 | | ^1B1 | 2 | 0.4808065 | 13.08341 | 105524.832 | 97.62 | | ^1B1 | 3 | 0.5799949 | 15.78246 | 127294.171 | 97.23 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3572812 | 9.72212 | 78414.158 | 99.16 | | ^3B1 | 2 | 0.4429331 | 12.05282 | 97212.579 | 99.38 | | ^3B1 | 3 | 0.5646456 | 15.36479 | 123925.376 | 99.22 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3739067 | 10.17452 | 82063.039 | 97.15 | | ^1B2 | 2 | 0.4808065 | 13.08341 | 105524.832 | 97.62 | | ^1B2 | 3 | 0.5799949 | 15.78246 | 127294.171 | 97.23 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3572812 | 9.72212 | 78414.158 | 99.16 | | ^3B2 | 2 | 0.4429331 | 12.05282 | 97212.579 | 99.38 | | ^3B2 | 3 | 0.5646456 | 15.36479 | 123925.376 | 99.22 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6161254 | 16.76562 | 135223.892 | 97.53 | | ^1A2 | 2 | 0.6190255 | 16.84454 | 135860.382 | 97.66 | | ^1A2 | 3 | 0.6578742 | 17.90167 | 144386.698 | 97.89 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5966957 | 16.23692 | 130959.576 | 99.36 | | ^3A2 | 2 | 0.6207782 | 16.89223 | 136245.071 | 99.26 | | ^3A2 | 3 | 0.6263122 | 17.04282 | 137459.646 | 99.51 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.6848124929 2 ^1A1 -459.6199209149 3 ^1A1 -459.5825389757 1 ^3A1 -459.7222412554 2 ^3A1 -459.6675310748 3 ^3A1 -459.6519280435 1 ^1B1 -459.8621393997 2 ^1B1 -459.7552396042 3 ^1B1 -459.6560511960 1 ^3B1 -459.8787649251 2 ^3B1 -459.7931130140 3 ^3B1 -459.6714005537 1 ^1B2 -459.8621393997 2 ^1B2 -459.7552396042 3 ^1B2 -459.6560511960 1 ^3B2 -459.8787649251 2 ^3B2 -459.7931130140 3 ^3B2 -459.6714005537 1 ^1A2 -459.6199207264 2 ^1A2 -459.6170206652 3 ^1A2 -459.5781719088 1 ^3A2 -459.6393503788 2 ^3A2 -459.6152678930 3 ^3A2 -459.6097338819 Total SCF energy: -460.0326459887 Total RSTAR energy: -460.2360461188 Total CCSD energy: -460.2552587848 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5457968 | 14.85189 | 119788.559 | 95.07 | | ^1A1 | 2 | 0.6109442 | 16.62464 | 134086.746 | 96.78 | | ^1A1 | 3 | 0.6453775 | 17.56161 | 141643.986 | 95.31 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5089995 | 13.85058 | 111712.484 | 98.83 | | ^3A1 | 2 | 0.5668368 | 15.42441 | 124406.297 | 99.35 | | ^3A1 | 3 | 0.5801669 | 15.78715 | 127331.923 | 99.13 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3718581 | 10.11877 | 81613.413 | 96.25 | | ^1B1 | 2 | 0.4764215 | 12.96409 | 104562.432 | 96.43 | | ^1B1 | 3 | 0.5746682 | 15.63752 | 126125.096 | 95.86 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3554613 | 9.67259 | 78014.741 | 98.97 | | ^3B1 | 2 | 0.4400934 | 11.97555 | 96589.331 | 99.16 | | ^3B1 | 3 | 0.5605640 | 15.25372 | 123029.581 | 98.93 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3718581 | 10.11877 | 81613.413 | 96.25 | | ^1B2 | 2 | 0.4764215 | 12.96409 | 104562.432 | 96.43 | | ^1B2 | 3 | 0.5746682 | 15.63752 | 126125.096 | 95.86 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3554613 | 9.67259 | 78014.741 | 98.97 | | ^3B2 | 2 | 0.4400934 | 11.97555 | 96589.331 | 99.16 | | ^3B2 | 3 | 0.5605640 | 15.25372 | 123029.581 | 98.93 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6109442 | 16.62464 | 134086.756 | 96.13 | | ^1A2 | 2 | 0.6135134 | 16.69455 | 134650.628 | 96.30 | | ^1A2 | 3 | 0.6504563 | 17.69982 | 142758.665 | 96.48 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5934137 | 16.14761 | 130239.242 | 99.10 | | ^3A2 | 2 | 0.6146174 | 16.72459 | 134892.927 | 98.88 | | ^3A2 | 3 | 0.6220997 | 16.92819 | 136535.095 | 99.26 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.7094619458 2 ^1A1 -459.6443146127 3 ^1A1 -459.6098812909 1 ^3A1 -459.7462592493 2 ^3A1 -459.6884219839 3 ^3A1 -459.6750918499 1 ^1B1 -459.8834007113 2 ^1B1 -459.7788372855 3 ^1B1 -459.6805905597 1 ^3B1 -459.8997974675 2 ^3B1 -459.8151654048 3 ^3B1 -459.6946947644 1 ^1B2 -459.8834007113 2 ^1B2 -459.7788372855 3 ^1B2 -459.6805905597 1 ^3B2 -459.8997974675 2 ^3B2 -459.8151654048 3 ^3B2 -459.6946947644 1 ^1A2 -459.6443145637 2 ^1A2 -459.6417453746 3 ^1A2 -459.6048024399 1 ^3A2 -459.6618451311 2 ^3A2 -459.6406413806 3 ^3A2 -459.6331591110 Total SCF energy: -460.0326459887 Total RSTAR energy: -460.2552587848 Total CC3 energy: -460.2626779734 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5434333 | 14.78757 | 119269.832 | 94.02 | | ^1A1 | 2 | 0.6090495 | 16.57308 | 133670.912 | 96.30 | | ^1A1 | 3 | 0.6437677 | 17.51781 | 141290.671 | 94.53 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5077589 | 13.81682 | 111440.191 | 98.60 | | ^3A1 | 2 | 0.5660603 | 15.40328 | 124235.874 | 99.26 | | ^3A1 | 3 | 0.5794329 | 15.76717 | 127170.822 | 98.99 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3699288 | 10.06628 | 81189.994 | 95.64 | | ^1B1 | 2 | 0.4749298 | 12.92350 | 104235.039 | 96.02 | | ^1B1 | 3 | 0.5724359 | 15.57677 | 125635.153 | 95.21 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3540803 | 9.63501 | 77711.636 | 98.79 | | ^3B1 | 2 | 0.4392545 | 11.95272 | 96405.220 | 99.05 | | ^3B1 | 3 | 0.5588706 | 15.20764 | 122657.917 | 98.74 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3699288 | 10.06628 | 81189.994 | 95.64 | | ^1B2 | 2 | 0.4749298 | 12.92350 | 104235.039 | 96.02 | | ^1B2 | 3 | 0.5724359 | 15.57677 | 125635.153 | 95.21 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3540803 | 9.63501 | 77711.636 | 98.79 | | ^3B2 | 2 | 0.4392545 | 11.95272 | 96405.220 | 99.05 | | ^3B2 | 3 | 0.5588706 | 15.20764 | 122657.917 | 98.74 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6090491 | 16.57307 | 133670.831 | 95.56 | | ^1A2 | 2 | 0.6117277 | 16.64596 | 134258.710 | 95.75 | | ^1A2 | 3 | 0.6497337 | 17.68015 | 142600.070 | 96.17 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5919249 | 16.10709 | 129912.489 | 98.97 | | ^3A2 | 2 | 0.6131281 | 16.68406 | 134566.053 | 98.69 | | ^3A2 | 3 | 0.6218573 | 16.92160 | 136481.911 | 99.18 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.7192446268 2 ^1A1 -459.6536284778 3 ^1A1 -459.6189103003 1 ^3A1 -459.7549190975 2 ^3A1 -459.6966176747 3 ^3A1 -459.6832450692 1 ^1B1 -459.8927491382 2 ^1B1 -459.7877481881 3 ^1B1 -459.6902420902 1 ^3B1 -459.9085977020 2 ^3B1 -459.8234234646 3 ^3B1 -459.7038073755 1 ^1B2 -459.8927491382 2 ^1B2 -459.7877481881 3 ^1B2 -459.6902420902 1 ^3B2 -459.9085977020 2 ^3B2 -459.8234234646 3 ^3B2 -459.7038073755 1 ^1A2 -459.6536288496 2 ^1A2 -459.6509502749 3 ^1A2 -459.6129442427 1 ^3A2 -459.6707531167 2 ^3A2 -459.6495499145 3 ^3A2 -459.6408206249 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 801.834 219.988 Date and time (Linux) : Thu Jan 16 08:34:40 2020 Host name : nazare094.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 13 minutes 22 seconds Total wall time used in DALTON: 3 minutes 40 seconds Date and time (Linux) : Thu Jan 16 08:34:40 2020 Host name : nazare094.cluster