************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 15:20:17 2019 Host name : nazare072.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/CO/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 2 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=6.0 Atoms=1 C 0.0000000 0.0000000000 0.000 Charge=8.0 Atoms=1 O 0.00000000 0.0000000000 2.300 ******************************************************************* *********** 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: 6.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 6 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" Atomic type no. 2 -------------------- Nuclear charge: 8.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 8 : "/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 ---------------------------- 8 : 0.00000000 0.00000000 0.98589333 Isotope 1 6 : 0.00000000 0.00000000 -1.31410667 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 --------------- C 12.000000 O 15.994915 Total mass: 27.994915 amu Natural abundance: 98.663 % 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 ---------------------------------------------------------------------- C 1 6.0000 47 35 [10s5p2d1f|4s3p2d1f] O 1 8.0000 47 35 [10s5p2d1f|4s3p2d1f] ---------------------------------------------------------------------- total: 2 14.0000 94 70 ---------------------------------------------------------------------- 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 C : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.3141066690 O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.9858933310 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 C z 3 2 O z 6 Symmetry B1 ( 2) 3 C x 1 4 O x 4 Symmetry B2 ( 3) 5 C y 2 6 O y 5 Interatomic separations (in Angstrom): -------------------------------------- C O ------ ------ C : 0.000000 O : 1.217108 0.000000 Max interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr) between atoms 2 and 1, "O " and "C ". Min YX interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: O C 1.217108 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 10.156451 0.000000 1.000000 0.000000 IC 10.156451 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 49759.41 MHz ( 1.659795 cm-1) @ Nuclear repulsion energy : 20.869565217391 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 32 16 16 6 Symmetry A1 ( 1) 1 C s 1 2 C s 2 3 C s 3 4 C s 4 5 C pz 7 6 C pz 10 7 C pz 13 8 C dxx 14 9 C dyy 17 10 C dzz 19 11 C dxx 20 12 C dyy 23 13 C dzz 25 14 C fxxz 28 15 C fyyz 33 16 C fzzz 35 17 O s 36 18 O s 37 19 O s 38 20 O s 39 21 O pz 42 22 O pz 45 23 O pz 48 24 O dxx 49 25 O dyy 52 26 O dzz 54 27 O dxx 55 28 O dyy 58 29 O dzz 60 30 O fxxz 63 31 O fyyz 68 32 O fzzz 70 Symmetry B1 ( 2) 33 C px 5 34 C px 8 35 C px 11 36 C dxz 16 37 C dxz 22 38 C fxxx 26 39 C fxyy 29 40 C fxzz 31 41 O px 40 42 O px 43 43 O px 46 44 O dxz 51 45 O dxz 57 46 O fxxx 61 47 O fxyy 64 48 O fxzz 66 Symmetry B2 ( 3) 49 C py 6 50 C py 9 51 C py 12 52 C dyz 18 53 C dyz 24 54 C fxxy 27 55 C fyyy 32 56 C fyzz 34 57 O py 41 58 O py 44 59 O py 47 60 O dyz 53 61 O dyz 59 62 O fxxy 62 63 O fyyy 67 64 O fyzz 69 Symmetry A2 ( 4) 65 C dxy 15 66 C dxy 21 67 C fxyz 30 68 O dxy 50 69 O dxy 56 70 O fxyz 65 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 0.00250663 0.00637123 0.02125213 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 757487 ( 24.5% ) HERMIT - Megabytes written: 8.677 Time used in TWOINT is 0.57 seconds Total CPU time used in HERMIT: 0.61 seconds Total wall time used in HERMIT: 0.16 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: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -20.684579 -11.345678 -1.539720 -0.800524 -0.471556 -0.162842 Huckel EWMO eigenvalues for symmetry : 2 -0.700707 -0.322393 Huckel EWMO eigenvalues for symmetry : 3 -0.700707 -0.322393 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 15:20:17 2019 Host name : nazare072.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 14 @ 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 70 | 32 16 16 6 @ Number of basis functions 70 | 32 16 16 6 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 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 14 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 ) CPU time used in FORMSUP is 0.19 seconds WALL time used in FORMSUP is 0.04 seconds @ 1 -112.514051120 2.11D+00 -1.13D+02 5 1 1 0 Virial theorem: -V/T = 2.005377 @ MULPOP C 0.50; O -0.50; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -112.740312688 5.02D-01 -2.26D-01 5 1 1 0 Virial theorem: -V/T = 2.005205 @ MULPOP C 0.08; O -0.08; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -112.751936963 2.53D-01 -1.16D-02 5 1 1 0 Virial theorem: -V/T = 2.002800 @ MULPOP C 0.22; O -0.22; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -112.754653521 8.56D-02 -2.72D-03 5 1 1 0 Virial theorem: -V/T = 2.005730 @ MULPOP C 0.14; O -0.14; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -112.755110014 1.29D-02 -4.56D-04 5 1 1 0 Virial theorem: -V/T = 2.004897 @ MULPOP C 0.16; O -0.16; ----------------------------------------------------------------------------- @ 6 -112.755134683 5.61D-03 -2.47D-05 5 1 1 0 Virial theorem: -V/T = 2.004887 @ MULPOP C 0.16; O -0.16; ----------------------------------------------------------------------------- @ 7 -112.755137315 8.45D-04 -2.63D-06 5 1 1 0 Virial theorem: -V/T = 2.004909 @ MULPOP C 0.16; O -0.16; ----------------------------------------------------------------------------- @ 8 -112.755137420 1.47D-04 -1.05D-07 5 1 1 0 Virial theorem: -V/T = 2.004911 @ MULPOP C 0.16; O -0.16; ----------------------------------------------------------------------------- @ 9 -112.755137422 1.28D-05 -2.57D-09 5 1 1 0 Virial theorem: -V/T = 2.004910 @ MULPOP C 0.16; O -0.16; ----------------------------------------------------------------------------- @ 10 -112.755137422 1.70D-06 -2.20D-11 5 1 1 0 Virial theorem: -V/T = 2.004910 @ MULPOP C 0.16; O -0.16; ----------------------------------------------------------------------------- @ 11 -112.755137422 3.24D-07 -3.13D-13 5 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -112.755137422457 3.24D-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 : 14 Orbital occupations : 5 1 1 0 Sym Hartree-Fock orbital energies 1 A1 -20.66680925 -11.39825132 -1.46203324 -0.79667579 -0.56169434 0.26093893 0.31016149 0.64754054 0.72532770 0.81471898 1.02738587 1.21946660 1.38439677 1.76043550 2.35759494 2.56020401 2.75494070 3.06888907 3.23555933 3.37481848 4.00673913 4.61031023 5.12661803 5.81994962 6.66286976 2 B1 -0.60274802 0.10620969 0.42057304 0.79053516 1.02192876 1.84497477 2.18595734 2.90463244 3.19685866 3.34297641 3.79770329 4.09163902 5.52004364 6.52929600 7.02239428 7.51993349 3 B2 -0.60274802 0.10620969 0.42057304 0.79053516 1.02192876 1.84497477 2.18595734 2.90463244 3.19685866 3.34297641 3.79770329 4.09163902 5.52004364 6.52929600 7.02239428 7.51993349 4 A2 0.81471898 1.76043550 3.06888907 3.23555933 5.81994962 6.73647175 E(LUMO) : 0.10620969 au (symmetry 3) - E(HOMO) : -0.56169434 au (symmetry 1) ------------------------------------------ gap : 0.66790404 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.363 0.072 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -112.755137422457 @ Nuclear repulsion: 20.869565217391 @ Electronic energy: -133.624702639849 @ Final gradient norm: 0.000000324099 Date and time (Linux) : Wed Oct 9 15:20:17 2019 Host name : nazare072.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :s 0.0012 0.9974 -0.0245 -0.0099 0.0126 0.0743 -0.0038 2 C :s 0.0041 -0.0088 0.3499 0.6132 0.6145 0.1591 0.3834 3 C :s -0.0006 0.0041 0.0000 0.0186 -0.0062 -0.4199 0.8042 4 C :s 0.0003 -0.0018 -0.0917 -0.1481 0.1955 3.5615 -2.6680 5 C :pz 0.0003 0.0081 0.2998 0.1449 -0.7140 0.1264 -0.1174 6 C :pz 0.0030 -0.0061 -0.0549 -0.0150 0.0724 0.3171 -0.3179 7 C :pz 0.0011 -0.0026 -0.0903 -0.0783 0.1401 1.7286 1.2914 8 C :dxx -0.0002 0.0005 -0.0052 -0.0004 0.0049 -0.0441 0.1057 9 C :dyy -0.0002 0.0005 -0.0052 -0.0004 0.0049 -0.0441 0.1057 10 C :dzz 0.0003 0.0015 0.0151 0.0101 -0.0126 -0.0523 0.0717 11 C :dxx -0.0002 0.0017 -0.0088 0.0053 0.0022 -0.3581 0.5895 12 C :dyy -0.0002 0.0017 -0.0088 0.0053 0.0022 -0.3581 0.5895 13 C :dzz 0.0008 0.0017 0.0123 0.0152 -0.0118 -0.1309 0.6854 14 C :fxxz -0.0002 0.0002 -0.0008 -0.0015 -0.0010 -0.0049 0.0250 15 C :fyyz -0.0002 0.0002 -0.0008 -0.0015 -0.0010 -0.0049 0.0250 16 C :fzzz 0.0000 0.0004 0.0042 0.0013 -0.0024 0.0189 0.0258 17 O :s 0.9950 -0.0001 -0.0121 -0.0043 0.0012 0.0117 0.0062 18 O :s -0.0173 0.0011 0.8145 -0.4677 -0.0150 -0.2473 -0.0716 19 O :s 0.0062 -0.0002 -0.0022 -0.0074 0.0023 0.1840 0.0627 20 O :s -0.0038 0.0007 -0.0895 -0.1106 0.0102 -3.0658 -1.1852 21 O :pz -0.0048 -0.0021 -0.2060 -0.6813 0.4595 0.0058 0.1356 22 O :pz 0.0057 0.0027 0.0295 0.0486 -0.0329 0.1224 -0.0421 23 O :pz 0.0031 0.0005 0.0546 0.0628 -0.0031 0.7816 0.4164 24 O :dxx 0.0012 -0.0000 -0.0011 -0.0033 0.0018 0.0164 0.0051 25 O :dyy 0.0012 -0.0000 -0.0011 -0.0033 0.0018 0.0164 0.0051 26 O :dzz 0.0014 0.0000 0.0060 0.0053 -0.0041 0.0171 0.0057 27 O :dxx 0.0027 -0.0001 -0.0028 -0.0077 0.0054 0.1726 0.0460 28 O :dyy 0.0027 -0.0001 -0.0028 -0.0077 0.0054 0.1726 0.0460 29 O :dzz 0.0019 -0.0008 0.0083 0.0082 -0.0073 0.0701 0.0741 Orbital 8 9 10 11 12 13 14 1 C :s -0.2053 -0.0673 -0.0000 -0.1321 0.5200 0.0268 0.0000 2 C :s -0.8763 0.0780 -0.0000 -0.4558 2.9306 0.0336 0.0000 3 C :s -0.4501 0.1362 0.0000 -0.3472 -1.5318 -0.3533 -0.0000 4 C :s 1.1338 -1.1058 -0.0000 -2.7593 2.4262 -0.0866 0.0000 5 C :pz -0.0511 0.6314 -0.0000 0.0413 0.0360 -1.5171 0.0000 6 C :pz -1.3716 0.2433 0.0000 -0.9826 -0.6342 0.4494 -0.0000 7 C :pz 0.3716 -1.2450 -0.0000 -2.0595 -0.0741 -0.5742 0.0000 8 C :dxx -0.0392 0.0277 -0.0148 -0.0325 -0.1948 -0.0630 0.0084 9 C :dyy -0.0392 0.0277 0.0148 -0.0325 -0.1948 -0.0630 -0.0084 10 C :dzz -0.0643 -0.0191 0.0000 -0.0481 -0.2302 -0.0128 -0.0000 11 C :dxx -0.2855 0.3012 0.4946 -0.1506 -1.3629 0.0797 -0.1794 12 C :dyy -0.2855 0.3012 -0.4946 -0.1506 -1.3629 0.0797 0.1794 13 C :dzz -0.5300 -0.4834 0.0000 -0.4738 -1.3510 -1.4124 -0.0000 14 C :fxxz 0.0606 -0.0157 0.0081 0.0382 0.0181 -0.0693 0.0638 15 C :fyyz 0.0606 -0.0157 -0.0081 0.0382 0.0181 -0.0693 -0.0638 16 C :fzzz 0.0561 -0.0769 -0.0000 0.0009 -0.0057 -0.1192 0.0000 17 O :s -0.0323 0.0127 -0.0000 -0.1966 0.0160 0.1478 0.0000 18 O :s 0.1549 -0.1864 -0.0000 -1.0453 0.0161 0.6879 0.0000 19 O :s 0.3422 0.0435 -0.0000 -1.1598 0.0216 0.2273 0.0000 20 O :s -0.2518 1.2022 0.0000 9.8840 0.8568 1.3386 -0.0000 21 O :pz 0.1096 0.6961 -0.0000 -0.0204 0.2565 -0.3086 0.0000 22 O :pz 0.5436 -0.2357 0.0000 0.1470 -0.1454 -1.3701 -0.0000 23 O :pz -2.0113 -0.4942 0.0000 -2.3777 -0.9659 0.1342 -0.0000 24 O :dxx 0.0460 0.0002 0.0034 -0.0918 -0.0014 0.0128 -0.0058 25 O :dyy 0.0460 0.0002 -0.0034 -0.0918 -0.0014 0.0128 0.0058 26 O :dzz 0.0146 0.0107 0.0000 -0.1107 -0.0004 0.0109 -0.0000 27 O :dxx 0.2348 0.0018 0.0417 -0.9126 -0.0209 0.2114 0.4956 28 O :dyy 0.2348 0.0018 -0.0417 -0.9126 -0.0209 0.2114 -0.4956 29 O :dzz 0.3009 0.1700 -0.0000 -0.9166 0.1357 0.2145 0.0000 30 O :fxxz -0.0381 0.0061 0.0004 -0.0108 0.0140 0.0563 -0.0025 31 O :fyyz -0.0381 0.0061 -0.0004 -0.0108 0.0140 0.0563 0.0025 32 O :fzzz -0.0456 -0.0009 0.0000 -0.0148 0.0001 0.0614 -0.0000 Orbital 15 1 C :s -0.3739 2 C :s -1.6389 3 C :s -0.8801 4 C :s 0.0567 5 C :pz 1.5370 6 C :pz -4.7973 7 C :pz -1.1360 8 C :dxx -0.1416 9 C :dyy -0.1416 10 C :dzz -0.1297 11 C :dxx -0.2589 12 C :dyy -0.2589 13 C :dzz -1.3120 14 C :fxxz 0.1571 15 C :fyyz 0.1571 16 C :fzzz 0.0535 17 O :s -0.2082 18 O :s -1.0212 19 O :s 0.2303 20 O :s 4.9154 21 O :pz -0.8783 22 O :pz 0.2969 23 O :pz -2.3261 24 O :dxx 0.0362 25 O :dyy 0.0362 26 O :dzz 0.0255 27 O :dxx -0.1144 28 O :dyy -0.1144 29 O :dzz 1.0067 30 O :fxxz -0.0524 31 O :fyyz -0.0524 32 O :fzzz -0.1055 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :px -0.4207 -0.7366 0.2434 0.2804 -0.0915 4.4998 0.9886 2 C :px 0.0276 0.1677 1.6478 -0.2177 0.1183 -6.7719 -2.2983 3 C :px 0.0498 -0.5089 -1.4116 -0.8508 -0.4274 -0.4929 -0.4011 4 C :dxz -0.0247 0.0127 0.0124 0.0036 0.0196 0.0073 0.1726 5 C :dxz -0.0431 0.0050 -0.0071 -0.2945 -1.3213 0.0963 -1.0006 6 C :fxxx -0.0002 -0.0147 -0.1103 0.0187 -0.0097 0.4680 0.1176 7 C :fxyy -0.0002 -0.0147 -0.1103 0.0187 -0.0097 0.4680 0.1176 8 C :fxzz -0.0083 -0.0113 -0.1148 -0.0163 -0.0486 0.5148 0.1603 9 O :px -0.7996 0.5269 -0.0473 -0.2594 0.1382 0.1186 0.0784 10 O :px 0.0038 -0.1020 0.0469 -1.3535 0.4531 0.0294 -0.1152 11 O :px -0.0029 0.2908 0.0074 1.9038 0.5808 -0.2064 0.8967 12 O :dxz 0.0092 0.0061 -0.0087 0.0181 0.0295 0.0002 0.0006 13 O :dxz 0.0291 0.0062 -0.0385 -0.0498 -0.0469 0.2285 -1.2513 14 O :fxxx -0.0001 0.0082 -0.0051 0.0924 -0.0307 0.0013 0.0121 15 O :fxyy -0.0001 0.0082 -0.0051 0.0924 -0.0307 0.0013 0.0121 16 O :fxzz -0.0045 0.0077 0.0013 0.0998 -0.0155 0.0010 0.0240 Orbital 8 9 10 11 1 C :px 0.0000 -0.1466 -0.1512 -0.7818 2 C :px -0.0000 0.5684 0.4214 5.9177 3 C :px 0.0000 0.1170 0.3897 -0.5082 4 C :dxz 0.0000 0.7950 -0.7236 -0.1189 5 C :dxz 0.0000 -0.3674 0.8524 -0.1739 6 C :fxxx -0.2035 -0.0957 -0.1405 -0.8554 7 C :fxyy 0.6106 -0.0957 -0.1405 -0.8554 8 C :fxzz 0.0000 0.0369 0.4918 -1.0679 9 O :px -0.0000 -2.6804 -1.8589 -0.3048 10 O :px -0.0000 4.1086 2.6108 0.7305 11 O :px -0.0000 0.2675 -0.3440 0.1396 12 O :dxz 0.0000 -0.0285 -0.0114 0.0511 13 O :dxz -0.0000 0.3260 0.3890 -0.3528 14 O :fxxx -0.0078 -0.2998 -0.1778 -0.0456 15 O :fxyy 0.0233 -0.2998 -0.1778 -0.0456 16 O :fxzz -0.0000 -0.2430 -0.3018 -0.0768 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :py -0.4207 -0.7366 0.2434 0.2804 -0.0915 4.4998 0.9886 2 C :py 0.0276 0.1677 1.6478 -0.2177 0.1183 -6.7719 -2.2983 3 C :py 0.0498 -0.5089 -1.4116 -0.8508 -0.4274 -0.4929 -0.4011 4 C :dyz -0.0247 0.0127 0.0124 0.0036 0.0196 0.0073 0.1726 5 C :dyz -0.0431 0.0050 -0.0071 -0.2945 -1.3213 0.0963 -1.0006 6 C :fxxy -0.0002 -0.0147 -0.1103 0.0187 -0.0097 0.4680 0.1176 7 C :fyyy -0.0002 -0.0147 -0.1103 0.0187 -0.0097 0.4680 0.1176 8 C :fyzz -0.0083 -0.0113 -0.1148 -0.0163 -0.0486 0.5148 0.1603 9 O :py -0.7996 0.5269 -0.0473 -0.2594 0.1382 0.1186 0.0784 10 O :py 0.0038 -0.1020 0.0469 -1.3535 0.4531 0.0294 -0.1152 11 O :py -0.0029 0.2908 0.0074 1.9038 0.5808 -0.2064 0.8967 12 O :dyz 0.0092 0.0061 -0.0087 0.0181 0.0295 0.0002 0.0006 13 O :dyz 0.0291 0.0062 -0.0385 -0.0498 -0.0469 0.2285 -1.2513 14 O :fxxy -0.0001 0.0082 -0.0051 0.0924 -0.0307 0.0013 0.0121 15 O :fyyy -0.0001 0.0082 -0.0051 0.0924 -0.0307 0.0013 0.0121 16 O :fyzz -0.0045 0.0077 0.0013 0.0998 -0.0155 0.0010 0.0240 Orbital 8 9 10 11 1 C :py 0.0000 -0.1466 -0.1512 -0.7818 2 C :py -0.0000 0.5684 0.4214 5.9177 3 C :py 0.0000 0.1170 0.3897 -0.5082 4 C :dyz -0.0000 0.7950 -0.7236 -0.1189 5 C :dyz 0.0000 -0.3674 0.8524 -0.1739 6 C :fxxy 0.6106 -0.0957 -0.1405 -0.8554 7 C :fyyy -0.2035 -0.0957 -0.1405 -0.8554 8 C :fyzz 0.0000 0.0369 0.4918 -1.0679 9 O :py -0.0000 -2.6804 -1.8589 -0.3048 10 O :py 0.0000 4.1086 2.6108 0.7305 11 O :py -0.0000 0.2675 -0.3440 0.1396 12 O :dyz 0.0000 -0.0285 -0.0114 0.0511 13 O :dyz -0.0000 0.3260 0.3890 -0.3528 14 O :fxxy 0.0233 -0.2998 -0.1778 -0.0456 15 O :fyyy -0.0078 -0.2998 -0.1778 -0.0456 16 O :fyzz -0.0000 -0.2430 -0.3018 -0.0768 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 C :dxy -0.0297 0.0167 0.3952 1.1098 0.0985 0.0044 2 C :dxy 0.9892 -0.3588 -0.1088 -0.6154 0.0741 -0.1301 3 C :fxyz 0.0161 0.1277 0.9427 -0.3732 0.3529 -0.1503 4 O :dxy 0.0069 -0.0116 0.0059 0.0062 -0.1820 -1.1600 5 O :dxy 0.0834 0.9912 -0.4015 0.1874 -0.0445 0.6636 6 O :fxyz 0.0009 -0.0050 -0.0931 -0.0178 1.0223 -0.1964 Total CPU time used in SIRIUS : 0.41 seconds Total wall time used in SIRIUS : 0.08 seconds Date and time (Linux) : Wed Oct 9 15:20:17 2019 Host name : nazare072.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 -20.6668 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.3983 In total frozen-core per symmetry-class: 2 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 111 Number of t2 amplitudes : 13554 Total number of amplitudes in ccsd : 13665 Iter. 1: Coupled cluster MP2 energy : -113.1269273577774470 Iter. 1: Coupled cluster CC2 energy : -113.1259157236891753 Iter. 2: Coupled cluster CC2 energy : -113.1354726576577292 Iter. 3: Coupled cluster CC2 energy : -113.1396045585420893 Iter. 4: Coupled cluster CC2 energy : -113.1393177868033177 Iter. 5: Coupled cluster CC2 energy : -113.1392587854960112 Iter. 6: Coupled cluster CC2 energy : -113.1392778297252590 Iter. 7: Coupled cluster CC2 energy : -113.1392776156824311 Iter. 8: Coupled cluster CC2 energy : -113.1392765857027172 Iter. 9: Coupled cluster CC2 energy : -113.1392765887094072 CC2 energy converged to within 0.10D-07 is -113.139276588709 Final 2-norm of the CC vector function: 3.69826479D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.7551374225 Total MP2 energy: -113.1269273578 Total CC2 energy: -113.1392765887 +--------------------------------------------+ ! 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: 13665 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 97 Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no. 55 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3377677281 9.1911274223 2 0.4444940777 12.0952991268 3 0.5297470185 14.4151496556 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.801508860636389 @@ 1 2 -112.694782511030070 @@ 1 3 -112.609529570168789 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9619 % Double Excitation Contribution : 4.0381 % ||T1||/||T2|| : 4.8749 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 | 82 | | -0.674492 | | 3 3 | 1 1 | 97 | | 0.674492 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.078199 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.078199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.195920 Printed all double excitations greater than 0.040190 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3898 % Double Excitation Contribution : 6.6102 % ||T1||/||T2|| : 3.7587 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.342713 | | 2 2 | 1 1 | 82 | | 0.606623 | | 3 3 | 1 1 | 97 | | 0.606623 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.083550 | | 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.137745 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.083550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9415 Printed all single excitations greater than 0.193277 Printed all double excitations greater than 0.051421 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2332 % Double Excitation Contribution : 4.7668 % ||T1||/||T2|| : 4.4697 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.877818 | | 1 1 | 2 3 | 56 | | 0.237815 | | 2 2 | 1 1 | 82 | | -0.223140 | | 3 3 | 1 1 | 97 | | -0.223140 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.044107 | | 2 1 2 1 | 1 1 1 2 | 82 28 | 3349 | 0.067395 | | 3 1 3 1 | 1 1 1 2 | 97 28 | 4684 | 0.067395 | | 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | 0.054771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.195175 Printed all double excitations greater than 0.043666 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27219 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 97 Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no. 55 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2693415289 7.3291558270 2 0.2996078222 8.1527435622 3 0.4817528883 13.1091629376 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.869935059796106 @@ 1 2 -112.839668766507586 @@ 1 3 -112.657523700415823 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9343 % Double Excitation Contribution (+/-): 0.5621 % / 0.5035 % ||T1||/||T2|| : 9.6353 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 | 82 | | 0.677221 | | 3 3 | 1 1 | 97 | | 0.677221 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.052323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.198931 Printed all double excitations greater than 0.020646 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7745 % Double Excitation Contribution (+/-): 0.2538 % / 0.9717 % ||T1||/||T2|| : 8.9777 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 | 82 | | 0.680336 | | 3 3 | 1 1 | 97 | | -0.680336 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.061402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.198771 Printed all double excitations greater than 0.022141 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.1092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6283 % Double Excitation Contribution (+/-): 0.4306 % / 0.9411 % ||T1||/||T2|| : 8.4795 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.965348 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 82 28 | (+) 3349 | 0.026156 | | 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.033731 | | 3 1 3 1 | 1 1 1 2 | 97 28 | (+) 4684 | 0.026156 | | 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.033731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.198624 Printed all double excitations greater than 0.023424 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2919561492 7.9445309471 2 0.4896551066 13.3241932359 3 0.5708169469 15.5327192549 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.847320439554821 @@ 2 2 -112.649621482113957 @@ 2 3 -112.568459641837308 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6541 % Double Excitation Contribution : 4.3459 % ||T1||/||T2|| : 4.6915 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.937202 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 23 1 1 | 7 23 | 1723 | -0.049653 | | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.092261 | | 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.041927 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.076084 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9470 Printed all single excitations greater than 0.195606 Printed all double excitations greater than 0.041694 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7806 % Double Excitation Contribution : 8.2194 % ||T1||/||T2|| : 3.3416 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.912546 | | 2 1 | 1 3 | 31 | | 0.199211 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.082542 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.074342 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.132509 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.104225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.191604 Printed all double excitations greater than 0.057339 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9586 % Double Excitation Contribution : 5.0414 % ||T1||/||T2|| : 4.3400 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 | 46 | | 0.957680 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.111246 | | 2 1 1 1 | 9 12 1 3 | 9 66 | 5079 | 0.062861 | | 2 1 1 1 | 7 12 2 3 | 22 66 | 5092 | -0.090758 | | 2 1 1 1 | 9 12 2 3 | 24 66 | 5094 | 0.051475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.194893 Printed all double excitations greater than 0.044906 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2167479285 5.8980111599 2 0.4211037184 11.4588150728 3 0.5511284518 14.9969680510 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.922528660180902 @@ 2 2 -112.718172870340354 @@ 2 3 -112.588148136906625 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1718 % Double Excitation Contribution (+/-): 0.2324 % / 0.5958 % ||T1||/||T2|| : 10.9428 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.960288 | | 2 1 | 2 3 | 32 | | -0.238304 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.021150 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | 0.021103 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.028044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.199170 Printed all double excitations greater than 0.018201 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4588 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8468 % Double Excitation Contribution (+/-): 0.6141 % / 1.5391 % ||T1||/||T2|| : 6.7411 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.953148 | | 2 1 | 2 2 | 17 | | -0.231461 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.042803 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | -0.039637 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.044664 | | 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | -0.031441 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.030838 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.042382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.197835 Printed all double excitations greater than 0.029348 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4885 % Double Excitation Contribution (+/-): 0.4374 % / 1.0741 % ||T1||/||T2|| : 8.0721 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 | 46 | | 0.969351 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 12 1 3 | 7 66 | (-) 5077 | 0.049690 | | 2 1 1 1 | 9 12 1 3 | 9 66 | (-) 5079 | -0.026787 | | 2 1 1 1 | 7 12 2 3 | 22 66 | (+) 5092 | -0.038113 | | 2 1 1 1 | 7 12 2 3 | 22 66 | (-) 5092 | 0.044401 | | 2 1 1 1 | 9 12 2 3 | 24 66 | (-) 5094 | -0.025365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.198483 Printed all double excitations greater than 0.024589 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 52 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2919561492 7.9445309471 2 0.4896551066 13.3241932359 3 0.5708169469 15.5327192549 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.847320439554807 @@ 3 2 -112.649621482113957 @@ 3 3 -112.568459641837308 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6541 % Double Excitation Contribution : 4.3459 % ||T1||/||T2|| : 4.6915 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.937202 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 23 1 1 | 7 23 | 1723 | -0.049653 | | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.076084 | | 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.041927 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.092261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9470 Printed all single excitations greater than 0.195606 Printed all double excitations greater than 0.041694 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7806 % Double Excitation Contribution : 8.2194 % ||T1||/||T2|| : 3.3416 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.912546 | | 3 1 | 1 3 | 31 | | 0.199211 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.074342 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.082542 | | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.104225 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.132509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.191604 Printed all double excitations greater than 0.057339 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9586 % Double Excitation Contribution : 5.0414 % ||T1||/||T2|| : 4.3400 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 | 52 | | 0.957680 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 4 20 1 3 | 49 74 | 5743 | -0.090758 | | 4 1 2 1 | 6 20 1 3 | 51 74 | 5745 | 0.051475 | | 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.111246 | | 1 1 3 1 | 15 20 1 3 | 66 74 | 5760 | 0.062861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.194893 Printed all double excitations greater than 0.044906 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 52 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2167479285 5.8980111599 2 0.4211037184 11.4588150728 3 0.5511284518 14.9969680510 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.922528660180902 @@ 3 2 -112.718172870340339 @@ 3 3 -112.588148136906639 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1718 % Double Excitation Contribution (+/-): 0.2324 % / 0.5958 % ||T1||/||T2|| : 10.9428 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.960288 | | 3 1 | 2 3 | 32 | | -0.238304 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.028044 | | 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.021150 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | -0.021103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.199170 Printed all double excitations greater than 0.018201 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4588 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8468 % Double Excitation Contribution (+/-): 0.6141 % / 1.5391 % ||T1||/||T2|| : 6.7411 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.953148 | | 3 1 | 2 2 | 17 | | -0.231461 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.044664 | | 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.042803 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.042382 | | 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | -0.031441 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | 0.039637 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.030838 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.197835 Printed all double excitations greater than 0.029348 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4885 % Double Excitation Contribution (+/-): 0.4374 % / 1.0741 % ||T1||/||T2|| : 8.0721 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 | 52 | | 0.969351 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 4 20 1 3 | 49 74 | (-) 5743 | 0.044401 | | 4 1 2 1 | 6 20 1 3 | 51 74 | (-) 5745 | -0.025365 | | 1 1 3 1 | 13 20 1 3 | 64 74 | (-) 5758 | 0.049690 | | 1 1 3 1 | 15 20 1 3 | 66 74 | (-) 5760 | -0.026787 | | 3 1 2 2 | 10 10 1 1 | 28 55 | (+) 11278 | 0.038113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.198483 Printed all double excitations greater than 0.024589 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11460 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 35 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3260001968 8.8709166085 2 0.3377673219 9.1911163693 3 0.6890958445 18.7512517827 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.813276391879214 @@ 4 2 -112.801509266826855 @@ 4 3 -112.450180744190263 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4396 % Double Excitation Contribution : 4.5604 % ||T1||/||T2|| : 4.5747 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 | 34 | | 0.671377 | | 3 2 | 1 1 | 19 | | -0.671367 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.069586 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.069588 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.069588 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.069586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.195386 Printed all double excitations greater than 0.042710 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6365 % Double Excitation Contribution : 5.3635 % ||T1||/||T2|| : 4.2005 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 | 34 | | 0.669815 | | 3 2 | 1 1 | 19 | | 0.669821 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.080861 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.074450 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.080860 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.074450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.194563 Printed all double excitations greater than 0.046318 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0933 % Double Excitation Contribution : 6.9067 % ||T1||/||T2|| : 3.6713 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 | 35 | | 0.663724 | | 3 2 | 2 1 | 20 | | 0.663791 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 27 3 3 | 16 81 | 9940 | -0.091373 | | 3 1 2 1 | 13 19 1 2 | 31 46 | 8275 | -0.095377 | | 3 1 2 1 | 13 27 1 3 | 31 81 | 9955 | -0.095366 | | 2 1 3 1 | 13 19 1 2 | 46 46 | 8290 | -0.091383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.192970 Printed all double excitations greater than 0.052561 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22872 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 35 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2996063624 8.1527038385 2 0.3245777338 8.8322094194 3 0.6871895639 18.6993792484 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.839670226327755 @@ 4 2 -112.814698854948389 @@ 4 3 -112.452087024808009 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7744 % Double Excitation Contribution (+/-): 0.2539 % / 0.9717 % ||T1||/||T2|| : 8.9773 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 | 34 | | 0.680331 | | 3 2 | 1 1 | 19 | | 0.680340 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.032315 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.029090 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.032311 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.029093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.198771 Printed all double excitations greater than 0.022141 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4840 % Double Excitation Contribution (+/-): 0.2865 % / 1.2296 % ||T1||/||T2|| : 8.0599 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 | 34 | | 0.682133 | | 3 2 | 1 1 | 19 | | -0.682117 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.038540 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.032031 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.038535 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | -0.032035 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.198478 Printed all double excitations greater than 0.024625 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.6994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8667 % Double Excitation Contribution (+/-): 0.5331 % / 1.6002 % ||T1||/||T2|| : 6.7732 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 | 35 | | 0.680048 | | 3 2 | 2 1 | 20 | | 0.680109 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 27 3 3 | 16 81 | (+) 9940 | -0.031728 | | 4 1 1 1 | 4 27 3 3 | 16 81 | (-) 9940 | 0.044262 | | 3 1 2 1 | 14 17 1 2 | 32 44 | (+) 8180 | 0.031733 | | 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | 0.046344 | | 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | 0.046339 | | 2 1 3 1 | 13 19 1 2 | 46 46 | (-) 8290 | 0.044266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.197855 Printed all double excitations greater than 0.029211 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 111 Number of t2 amplitudes : 13554 Total number of amplitudes in ccsd : 13665 Iter. 1: Coupled cluster RSTAR energy : -113.1392765887094072 Iter. 1: Coupled cluster CCSD energy : -113.1113625597654675 Iter. 2: Coupled cluster CCSD energy : -113.1222362721089070 Iter. 3: Coupled cluster CCSD energy : -113.1255392633904506 Iter. 4: Coupled cluster CCSD energy : -113.1257209574903158 Iter. 5: Coupled cluster CCSD energy : -113.1257504404441647 Iter. 6: Coupled cluster CCSD energy : -113.1257035844324292 Iter. 7: Coupled cluster CCSD energy : -113.1256885065192392 Iter. 8: Coupled cluster CCSD energy : -113.1256860990423689 Iter. 9: Coupled cluster CCSD energy : -113.1256847692505971 Iter. 10: Coupled cluster CCSD energy : -113.1256848652648017 Iter. 11: Coupled cluster CCSD energy : -113.1256846417943649 Iter. 12: Coupled cluster CCSD energy : -113.1256846311516000 Iter. 13: Coupled cluster CCSD energy : -113.1256846284525892 CCSD energy converged to within 0.10D-07 is -113.125684628453 Final 2-norm of the CC vector function: 1.53787108D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.7551374225 Total RSTAR energy: -113.1392765887 Total CCSD energy: -113.1256846285 +--------------------------------------------+ ! 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: 13665 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 0.3157750595 8.5926764681 2 0.4602370090 12.5236860785 3 0.5360023123 14.5853648563 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.809909568946452 @@ 1 2 -112.665447619490692 @@ 1 3 -112.589682316195706 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7831 % Double Excitation Contribution : 6.2169 % ||T1||/||T2|| : 3.8840 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 | 82 | | -0.665313 | | 3 3 | 1 1 | 97 | | 0.665313 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.100671 | | 2 2 2 2 | 2 1 1 1 | 83 82 | 3485 | -0.054981 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.100671 | | 3 3 3 3 | 2 1 1 1 | 98 97 | 4850 | 0.054981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.193683 Printed all double excitations greater than 0.049868 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9124 % Double Excitation Contribution : 7.0876 % ||T1||/||T2|| : 3.6207 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.403824 | | 2 2 | 1 1 | 82 | | 0.584072 | | 3 3 | 1 1 | 97 | | 0.584072 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.089118 | | 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.095137 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.089118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9329 Printed all single excitations greater than 0.192782 Printed all double excitations greater than 0.053245 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5854 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1956 % Double Excitation Contribution : 6.8044 % ||T1||/||T2|| : 3.7009 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.823337 | | 1 1 | 2 3 | 56 | | 0.266450 | | 2 2 | 1 1 | 82 | | -0.276689 | | 3 3 | 1 1 | 97 | | -0.276689 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 82 28 | 3349 | 0.058198 | | 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.054917 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.053035 | | 3 1 3 1 | 1 1 1 2 | 97 28 | 4684 | 0.058198 | | 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | 0.054917 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.053035 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.193076 Printed all double excitations greater than 0.052170 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27219 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 0.2519128632 6.8548977074 2 0.2838755767 7.7246473851 3 0.4843589184 13.1800766243 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.873771765273872 @@ 1 2 -112.841809051764585 @@ 1 3 -112.641325710047127 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8699 % Double Excitation Contribution (+/-): 0.5203 % / 0.6099 % ||T1||/||T2|| : 9.3533 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 | 82 | | 0.676337 | | 3 3 | 1 1 | 97 | | 0.676337 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.050019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.198867 Printed all double excitations greater than 0.021262 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6087 % Double Excitation Contribution (+/-): 0.1821 % / 1.2092 % ||T1||/||T2|| : 8.4188 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 | 82 | | 0.679016 | | 3 3 | 1 1 | 97 | | -0.679016 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.067927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.198604 Printed all double excitations greater than 0.023591 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.1801 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2398 % Double Excitation Contribution (+/-): 0.2989 % / 1.4613 % ||T1||/||T2|| : 7.4706 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.963682 | | 1 1 | 4 3 | 58 | | 0.199898 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.031695 | | 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.033573 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.029705 | | 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.031695 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.033573 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.029705 | | 1 2 2 1 | 1 1 1 3 | 46 31 | (-) 7282 | -0.027959 | | 1 3 3 1 | 1 1 1 3 | 52 31 | (-) 10654 | -0.027959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.198232 Printed all double excitations greater than 0.026535 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 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 0.2896562600 7.8819477807 2 0.4813100786 13.0971134727 3 0.5646157641 15.3639764886 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.836028368416493 @@ 2 2 -112.644374549859123 @@ 2 3 -112.561068864326643 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6301 % Double Excitation Contribution : 5.3699 % ||T1||/||T2|| : 4.1979 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.934590 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 23 1 1 | 7 23 | 1723 | -0.047982 | | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.098709 | | 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.056532 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.066170 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.052803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9465 Printed all single excitations greater than 0.194556 Printed all double excitations greater than 0.046346 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.8124 % Double Excitation Contribution : 17.1876 % ||T1||/||T2|| : 2.1950 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.872091 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.277213 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.139542 | | 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.143857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9368 Printed all single excitations greater than 0.182003 Printed all double excitations greater than 0.082916 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7763 % Double Excitation Contribution : 6.2237 % ||T1||/||T2|| : 3.8817 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 | 46 | | 0.954446 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.122783 | | 2 1 1 1 | 9 12 1 3 | 9 66 | 5079 | 0.070346 | | 2 1 1 1 | 7 12 2 3 | 22 66 | 5092 | -0.075261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.193676 Printed all double excitations greater than 0.049895 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 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 0.2129164725 5.7937519382 2 0.4210647834 11.4577555970 3 0.5429386663 14.7741126504 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.912768155938878 @@ 2 2 -112.704619845101831 @@ 2 3 -112.582745962179231 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9410 % Double Excitation Contribution (+/-): 0.1830 % / 0.8759 % ||T1||/||T2|| : 9.6661 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.957112 | | 2 1 | 2 3 | 32 | | -0.245170 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.029759 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.026688 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.027510 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198938 Printed all double excitations greater than 0.020581 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6110 % Double Excitation Contribution (+/-): 0.3700 % / 2.0190 % ||T1||/||T2|| : 6.3920 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.949597 | | 2 1 | 2 2 | 17 | | -0.230344 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.042396 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.032837 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.065758 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.046875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.197597 Printed all double excitations greater than 0.030913 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2523 % Double Excitation Contribution (+/-): 0.2864 % / 1.4613 % ||T1||/||T2|| : 7.4980 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 | 46 | | 0.969915 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 12 1 3 | 7 66 | (-) 5077 | 0.056630 | | 2 1 1 1 | 9 12 1 3 | 9 66 | (-) 5079 | -0.029515 | | 2 1 1 1 | 7 12 2 3 | 22 66 | (-) 5092 | 0.039010 | | 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | -0.031713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.198245 Printed all double excitations greater than 0.026440 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 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 0.2896562600 7.8819477807 2 0.4813100786 13.0971134727 3 0.5646157641 15.3639764886 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.836028368416493 @@ 3 2 -112.644374549859123 @@ 3 3 -112.561068864326643 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6301 % Double Excitation Contribution : 5.3699 % ||T1||/||T2|| : 4.1979 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.934590 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 23 1 1 | 7 23 | 1723 | -0.047982 | | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.066170 | | 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.056532 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.098709 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.052803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9465 Printed all single excitations greater than 0.194556 Printed all double excitations greater than 0.046346 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.8124 % Double Excitation Contribution : 17.1876 % ||T1||/||T2|| : 2.1950 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.872091 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.139542 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.277213 | | 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.143857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9368 Printed all single excitations greater than 0.182003 Printed all double excitations greater than 0.082916 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7763 % Double Excitation Contribution : 6.2237 % ||T1||/||T2|| : 3.8817 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 | 52 | | 0.954446 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 4 20 1 3 | 49 74 | 5743 | -0.075261 | | 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.122783 | | 1 1 3 1 | 15 20 1 3 | 66 74 | 5760 | 0.070346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.193676 Printed all double excitations greater than 0.049895 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 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 0.2129164725 5.7937519382 2 0.4210647834 11.4577555970 3 0.5429386663 14.7741126504 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.912768155938892 @@ 3 2 -112.704619845101845 @@ 3 3 -112.582745962179231 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9410 % Double Excitation Contribution (+/-): 0.1830 % / 0.8759 % ||T1||/||T2|| : 9.6661 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.957112 | | 3 1 | 2 3 | 32 | | -0.245170 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.029759 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.026688 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.027510 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198938 Printed all double excitations greater than 0.020581 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6110 % Double Excitation Contribution (+/-): 0.3700 % / 2.0190 % ||T1||/||T2|| : 6.3920 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.949597 | | 3 1 | 2 2 | 17 | | -0.230344 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.032837 | | 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.042396 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.065758 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.046875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.197597 Printed all double excitations greater than 0.030913 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2523 % Double Excitation Contribution (+/-): 0.2864 % / 1.4613 % ||T1||/||T2|| : 7.4980 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 | 52 | | 0.969915 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 4 20 1 3 | 49 74 | (-) 5743 | 0.039010 | | 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | -0.031713 | | 1 1 3 1 | 13 20 1 3 | 64 74 | (-) 5758 | 0.056630 | | 1 1 3 1 | 15 20 1 3 | 66 74 | (-) 5760 | -0.029515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.198245 Printed all double excitations greater than 0.026440 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11460 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 0.3108204378 8.4578543530 2 0.3157742523 8.5926545042 3 0.6748832069 18.3645062402 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.814864190663911 @@ 4 2 -112.809910376107638 @@ 4 3 -112.450801421538799 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4579 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0744 % Double Excitation Contribution : 5.9256 % ||T1||/||T2|| : 3.9845 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 | 34 | | 0.665580 | | 3 2 | 1 1 | 19 | | -0.665571 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.083222 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.083223 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.083224 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.083223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.193984 Printed all double excitations greater than 0.048685 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5667 % Double Excitation Contribution : 8.4333 % ||T1||/||T2|| : 3.2951 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 | 34 | | 0.657409 | | 3 2 | 1 1 | 19 | | 0.657409 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.072427 | | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.104959 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.094003 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.104959 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.094003 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.191381 Printed all double excitations greater than 0.058080 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.3645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.9355 % Double Excitation Contribution : 96.0645 % ||T1||/||T2|| : 0.2024 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 | 34 | | 0.053101 | | 3 2 | 1 1 | 19 | | 0.053090 | | 4 1 | 1 3 | 13 | | 0.167563 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.876480 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.214359 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.214356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9454 Printed all single excitations greater than 0.039676 Printed all double excitations greater than 0.196025 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22872 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 0.2838767235 7.7246785916 2 0.3041272970 8.2757247284 3 0.6348978836 17.2764502441 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.841807904945171 @@ 4 2 -112.821557331417608 @@ 4 3 -112.490786744875805 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6088 % Double Excitation Contribution (+/-): 0.1821 % / 1.2091 % ||T1||/||T2|| : 8.4189 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 | 34 | | 0.679013 | | 3 2 | 1 1 | 19 | | 0.679013 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.038408 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.029519 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.038408 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.029519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.198604 Printed all double excitations greater than 0.023590 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9116 % Double Excitation Contribution (+/-): 0.1956 % / 1.8928 % ||T1||/||T2|| : 6.8472 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 | 34 | | 0.679128 | | 3 2 | 1 1 | 19 | | -0.679128 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.037525 | | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.049441 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.034586 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.049441 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | -0.034586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.197901 Printed all double excitations greater than 0.028902 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6020 % Double Excitation Contribution (+/-): 7.0027 % / 91.3952 % ||T1||/||T2|| : 0.1276 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 | 34 | | 0.086657 | | 3 2 | 1 1 | 19 | | -0.086657 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 3 | 16 31 | (+) 2356 | -0.233991 | | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.840842 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.222205 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.222205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9357 Printed all single excitations greater than 0.025314 Printed all double excitations greater than 0.198391 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 111 Number of t2 amplitudes : 13554 Total number of amplitudes in ccsd : 13665 Iter. 1: Coupled cluster RSTAR energy : -113.1256846284525892 Iter. 1: Coupled cluster CC3 energy : -113.1497721386363082 Iter. 2: Coupled cluster CC3 energy : -113.1475488146049315 Iter. 3: Coupled cluster CC3 energy : -113.1483065386066755 Iter. 4: Coupled cluster CC3 energy : -113.1486045639126274 Iter. 5: Coupled cluster CC3 energy : -113.1485889043339768 Iter. 6: Coupled cluster CC3 energy : -113.1485987642517586 Iter. 7: Coupled cluster CC3 energy : -113.1486011969852257 Iter. 8: Coupled cluster CC3 energy : -113.1486010137141420 Iter. 9: Coupled cluster CC3 energy : -113.1486010067997654 CC3 energy converged to within 0.10D-07 is -113.148601006800 Final 2-norm of the CC vector function: 1.87044293D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.7551374225 Total RSTAR energy: -113.1256846285 Total CC3 energy: -113.1486010068 +--------------------------------------------+ ! 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: 13665 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= 0.536002 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3166586857 8.6167211603 2 0.4536809204 12.3452858334 3 0.5245952967 14.2749641728 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.831942321088334 @@ 1 2 -112.694920086412509 @@ 1 3 -112.624005710117387 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6167 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1064 % Double Excitation Contribution : 7.8936 % ||T1||/||T2|| : 3.4159 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 | 82 | | -0.659766 | | 3 3 | 1 1 | 97 | | 0.659766 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.118057 | | 2 2 2 2 | 2 1 1 1 | 83 82 | 3485 | -0.066748 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.118057 | | 3 3 3 3 | 2 1 1 1 | 98 97 | 4850 | 0.066748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9526 Printed all single excitations greater than 0.191944 Printed all double excitations greater than 0.056191 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4535 % Double Excitation Contribution : 10.5465 % ||T1||/||T2|| : 2.9124 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.436788 | | 2 2 | 1 1 | 82 | | 0.558381 | | 3 3 | 1 1 | 97 | | 0.558381 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.113368 | | 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.129838 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.113368 | | 2 3 3 2 | 1 1 1 1 | 34 19 | 12958 | -0.072667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9286 Printed all single excitations greater than 0.189160 Printed all double excitations greater than 0.064951 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7258 % Double Excitation Contribution : 9.2742 % ||T1||/||T2|| : 3.1277 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.815883 | | 1 1 | 2 3 | 56 | | 0.282237 | | 2 2 | 1 1 | 82 | | -0.261201 | | 3 3 | 1 1 | 97 | | -0.261201 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 82 28 | 3349 | 0.067469 | | 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.066055 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.063008 | | 3 1 3 1 | 1 1 1 2 | 97 28 | 4684 | 0.067469 | | 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | 0.066055 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.063008 | | 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | 0.064383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.190500 Printed all double excitations greater than 0.060907 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= 0.524595 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.316694 8.617676 2 0.453677 12.345174 3 0.524656 14.276608 Converged root to diff. -0.000060 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.623945295078585 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1177 % Double Excitation Contribution : 7.8823 % ||T1||/||T2|| : 3.4186 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 | 82 | | -0.659807 | | 3 3 | 1 1 | 97 | | 0.659807 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.117933 | | 2 2 2 2 | 2 1 1 1 | 83 82 | 3485 | -0.066666 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.117933 | | 3 3 3 3 | 2 1 1 1 | 98 97 | 4850 | 0.066666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9526 Printed all single excitations greater than 0.191956 Printed all double excitations greater than 0.056151 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4822 % Double Excitation Contribution : 10.5178 % ||T1||/||T2|| : 2.9168 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.436117 | | 2 2 | 1 1 | 82 | | 0.558752 | | 3 3 | 1 1 | 97 | | 0.558752 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.113187 | | 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.129464 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.113187 | | 2 3 3 2 | 1 1 1 1 | 34 19 | 12958 | -0.072620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9286 Printed all single excitations greater than 0.189190 Printed all double excitations greater than 0.064862 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7432 % Double Excitation Contribution : 9.2568 % ||T1||/||T2|| : 3.1310 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.816203 | | 1 1 | 2 3 | 56 | | 0.282163 | | 2 2 | 1 1 | 82 | | -0.260937 | | 3 3 | 1 1 | 97 | | -0.260937 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 82 28 | 3349 | 0.067410 | | 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.066045 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.062980 | | 3 1 3 1 | 1 1 1 2 | 97 28 | 4684 | 0.067410 | | 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | 0.066045 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.062980 | | 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | 0.064082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.190518 Printed all double excitations greater than 0.060850 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= 0.453677 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.316915 8.623700 2 0.453678 12.345212 Converged root to diff. -0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.694922784164461 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1911 % Double Excitation Contribution : 7.8089 % ||T1||/||T2|| : 3.4360 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 | 82 | | -0.660071 | | 3 3 | 1 1 | 97 | | 0.660071 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.117100 | | 2 2 2 2 | 2 1 1 1 | 83 82 | 3485 | -0.066168 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.117100 | | 3 3 3 3 | 2 1 1 1 | 98 97 | 4850 | 0.066168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9527 Printed all single excitations greater than 0.192032 Printed all double excitations greater than 0.055889 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6611 % Double Excitation Contribution : 10.3389 % ||T1||/||T2|| : 2.9449 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.432140 | | 2 2 | 1 1 | 82 | | 0.561037 | | 3 3 | 1 1 | 97 | | 0.561037 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.112101 | | 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.127368 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.112101 | | 2 3 3 2 | 1 1 1 1 | 34 19 | 12958 | -0.072195 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9289 Printed all single excitations greater than 0.189379 Printed all double excitations greater than 0.064308 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.316915 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.317315 8.634586 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.317315 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.317315 8.634573 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.831286275968750 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3161 % Double Excitation Contribution : 7.6839 % ||T1||/||T2|| : 3.4661 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 | 82 | | -0.660519 | | 3 3 | 1 1 | 97 | | 0.660519 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.115688 | | 2 2 2 2 | 2 1 1 1 | 83 82 | 3485 | -0.065309 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.115688 | | 3 3 3 3 | 2 1 1 1 | 98 97 | 4850 | 0.065309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9528 Printed all single excitations greater than 0.192162 Printed all double excitations greater than 0.055440 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27219 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= 0.484359 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2581728123 7.0252395882 2 0.2881003908 7.8396104249 3 0.4733239572 12.8798000556 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.890428194493524 @@ 1 2 -112.860500616007371 @@ 1 3 -112.675277049582476 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5136 % Double Excitation Contribution (+/-): 0.7824 % / 0.7040 % ||T1||/||T2|| : 8.1412 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 | 82 | | 0.675733 | | 3 3 | 1 1 | 97 | | 0.675733 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.065625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.198508 Printed all double excitations greater than 0.024383 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1367 % Double Excitation Contribution (+/-): 0.2070 % / 1.6564 % ||T1||/||T2|| : 7.2572 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 | 82 | | 0.677851 | | 3 3 | 1 1 | 97 | | -0.677851 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.085903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.198128 Printed all double excitations greater than 0.027301 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7316 % Double Excitation Contribution (+/-): 0.3639 % / 1.9044 % ||T1||/||T2|| : 6.5639 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.962251 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.036307 | | 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.039289 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.034923 | | 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.036307 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.039289 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.034923 | | 1 2 2 1 | 1 1 1 3 | 46 31 | (-) 7282 | -0.035515 | | 1 3 3 1 | 1 1 1 3 | 52 31 | (-) 10654 | -0.035515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.197719 Printed all double excitations greater than 0.030122 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= 0.473324 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.258169 7.025145 2 0.288111 7.839897 3 0.473402 12.881929 Converged root to diff. -0.000078 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.675198826784097 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5159 % Double Excitation Contribution (+/-): 0.7806 % / 0.7035 % ||T1||/||T2|| : 8.1474 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 | 82 | | 0.675740 | | 3 3 | 1 1 | 97 | | 0.675740 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.065526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.198510 Printed all double excitations greater than 0.024365 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1394 % Double Excitation Contribution (+/-): 0.2068 % / 1.6538 % ||T1||/||T2|| : 7.2627 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 | 82 | | 0.677858 | | 3 3 | 1 1 | 97 | | -0.677858 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.085803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.198131 Printed all double excitations greater than 0.027281 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7332 % Double Excitation Contribution (+/-): 0.3635 % / 1.9033 % ||T1||/||T2|| : 6.5662 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.962264 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.036279 | | 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.039285 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.034909 | | 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.036279 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.039285 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.034909 | | 1 2 2 1 | 1 1 1 3 | 46 31 | (-) 7282 | -0.035506 | | 1 3 3 1 | 1 1 1 3 | 52 31 | (-) 10654 | -0.035506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.197720 Printed all double excitations greater than 0.030112 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= 0.288111 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.258077 7.022644 2 0.288256 7.843842 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= 0.288256 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.258078 7.022654 2 0.288256 7.843849 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.860344835138534 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5562 % Double Excitation Contribution (+/-): 0.7449 % / 0.6989 % ||T1||/||T2|| : 8.2620 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 | 82 | | 0.675857 | | 3 3 | 1 1 | 97 | | 0.675857 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.063400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.198551 Printed all double excitations greater than 0.024032 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1917 % Double Excitation Contribution (+/-): 0.2054 % / 1.6029 % ||T1||/||T2|| : 7.3689 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 | 82 | | 0.678029 | | 3 3 | 1 1 | 97 | | -0.678029 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.083636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.198183 Printed all double excitations greater than 0.026895 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.258078 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.258072 7.022509 Converged root to diff. 0.000005 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.890528553066758 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5619 % Double Excitation Contribution (+/-): 0.7399 % / 0.6981 % ||T1||/||T2|| : 8.2788 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 | 82 | | 0.675878 | | 3 3 | 1 1 | 97 | | 0.675878 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.063100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.198557 Printed all double excitations greater than 0.023984 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 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= 0.564616 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2853830152 7.7656668741 2 0.4617034286 12.5635893877 3 0.5643565915 15.3569240434 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.863217991580825 @@ 2 2 -112.686897578161577 @@ 2 3 -112.584244415274981 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7657 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9375 % Double Excitation Contribution : 7.0625 % ||T1||/||T2|| : 3.6276 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.930696 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.120542 | | 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.061631 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.084725 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.066280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9466 Printed all single excitations greater than 0.192808 Printed all double excitations greater than 0.053151 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 67.9613 % Double Excitation Contribution : 32.0387 % ||T1||/||T2|| : 1.4564 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.791738 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.387952 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.200447 | | 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.218650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9302 Printed all single excitations greater than 0.164877 Printed all double excitations greater than 0.113205 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2119 % Double Excitation Contribution : 9.7881 % ||T1||/||T2|| : 3.0359 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 | 46 | | 0.938382 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.146522 | | 2 1 1 1 | 9 12 1 3 | 9 66 | 5079 | 0.074841 | | 2 1 1 1 | 7 12 2 3 | 22 66 | 5092 | -0.091520 | | 2 3 3 1 | 10 15 1 2 | 43 30 | 10093 | -0.086589 | | 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.088298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.189960 Printed all double excitations greater than 0.062572 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= 0.564357 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285384 7.765701 2 0.461706 12.563673 3 0.564357 15.356927 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.584244290691373 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7657 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9375 % Double Excitation Contribution : 7.0625 % ||T1||/||T2|| : 3.6276 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.930695 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.120543 | | 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.061631 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.084725 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.066279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9466 Printed all single excitations greater than 0.192808 Printed all double excitations greater than 0.053151 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 67.9613 % Double Excitation Contribution : 32.0387 % ||T1||/||T2|| : 1.4564 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.791737 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.387952 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.200447 | | 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.218650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9302 Printed all single excitations greater than 0.164877 Printed all double excitations greater than 0.113205 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2118 % Double Excitation Contribution : 9.7882 % ||T1||/||T2|| : 3.0359 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 | 46 | | 0.938382 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.146521 | | 2 1 1 1 | 9 12 1 3 | 9 66 | 5079 | 0.074841 | | 2 1 1 1 | 7 12 2 3 | 22 66 | 5092 | -0.091520 | | 2 3 3 1 | 10 15 1 2 | 43 30 | 10093 | -0.086589 | | 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.088299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.189960 Printed all double excitations greater than 0.062572 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= 0.461706 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285913 7.780088 2 0.462876 12.595486 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= 0.462876 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285908 7.779943 2 0.462862 12.595124 Converged root to diff. 0.000013 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.685738706875128 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0179 % Double Excitation Contribution : 6.9821 % ||T1||/||T2|| : 3.6500 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.930822 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.119394 | | 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.061460 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.083601 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.066020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9465 Printed all single excitations greater than 0.192892 Printed all double excitations greater than 0.052847 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.6828 % Double Excitation Contribution : 31.3172 % ||T1||/||T2|| : 1.4809 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.795815 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.383746 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.197242 | | 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.216490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9308 Printed all single excitations greater than 0.165750 Printed all double excitations greater than 0.111923 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.285908 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.286726 7.802202 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.286726 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.286723 7.802119 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.861878406214217 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1382 % Double Excitation Contribution : 6.8618 % ||T1||/||T2|| : 3.6842 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.931026 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.117680 | | 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.061179 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.081970 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.065613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9463 Printed all single excitations greater than 0.193016 Printed all double excitations greater than 0.052390 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 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= 0.542939 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2092900564 5.6950721349 2 0.4157656828 11.3135597372 3 0.5051558024 13.7459886245 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.939310950441325 @@ 2 2 -112.732835323955371 @@ 2 3 -112.643445204417333 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5732 % Double Excitation Contribution (+/-): 0.2464 % / 1.1803 % ||T1||/||T2|| : 8.3120 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.957600 | | 2 1 | 2 3 | 32 | | -0.234701 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.036918 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.036372 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.037810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.198568 Printed all double excitations greater than 0.023889 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0213 % Double Excitation Contribution (+/-): 0.7975 % / 4.1812 % ||T1||/||T2|| : 4.3687 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.934875 | | 2 1 | 2 2 | 17 | | -0.227141 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.063446 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.051630 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.055945 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.107562 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.087694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.194958 Printed all double excitations greater than 0.044626 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7460 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.2907 % Double Excitation Contribution (+/-): 13.6036 % / 71.1057 % ||T1||/||T2|| : 0.4249 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 | 46 | | -0.101168 | | 1 2 | 2 1 | 47 | | -0.086505 | | 1 2 | 5 1 | 50 | | -0.088687 | | 2 1 | 1 2 | 16 | | -0.271425 | | 2 1 | 1 3 | 31 | | -0.149024 | | 2 1 | 2 3 | 32 | | -0.092560 | | 4 3 | 1 1 | 73 | | -0.088687 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.460967 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.334415 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.610194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9135 Printed all single excitations greater than 0.078207 Printed all double excitations greater than 0.184075 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= 0.505156 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209507 5.700966 2 0.415932 11.318090 3 0.506127 13.772418 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= 0.506127 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209503 5.700854 2 0.415938 11.318245 3 0.506104 13.771794 Converged root to diff. 0.000023 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.642496856288062 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5787 % Double Excitation Contribution (+/-): 0.2455 % / 1.1759 % ||T1||/||T2|| : 8.3281 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.957606 | | 2 1 | 2 3 | 32 | | -0.234858 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.036799 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.036283 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.037666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.198574 Printed all double excitations greater than 0.023844 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0959 % Double Excitation Contribution (+/-): 0.7818 % / 4.1223 % ||T1||/||T2|| : 4.4035 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.935359 | | 2 1 | 2 2 | 17 | | -0.227168 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.062821 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.051007 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.055195 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.106643 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.086932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.195034 Printed all double excitations greater than 0.044290 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.2381 % Double Excitation Contribution (+/-): 13.6084 % / 71.1535 % ||T1||/||T2|| : 0.4240 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 | 46 | | -0.104086 | | 1 2 | 2 1 | 47 | | -0.087451 | | 1 2 | 5 1 | 50 | | -0.088907 | | 2 1 | 1 2 | 16 | | -0.268669 | | 2 1 | 1 3 | 31 | | -0.148788 | | 2 1 | 2 3 | 32 | | -0.093579 | | 4 3 | 1 1 | 73 | | -0.088907 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.460810 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.334434 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.610395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9133 Printed all single excitations greater than 0.078072 Printed all double excitations greater than 0.184132 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= 0.415938 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209990 5.714107 2 0.416302 11.328158 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= 0.416302 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209988 5.714070 2 0.416304 11.328217 Converged root to diff. -0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.732296683015008 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5911 % Double Excitation Contribution (+/-): 0.2435 % / 1.1654 % ||T1||/||T2|| : 8.3654 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.957614 | | 2 1 | 2 3 | 32 | | -0.235239 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.036522 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.036039 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.037330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.198586 Printed all double excitations greater than 0.023739 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2573 % Double Excitation Contribution (+/-): 0.7498 % / 3.9930 % ||T1||/||T2|| : 4.4816 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.936417 | | 2 1 | 2 2 | 17 | | -0.227186 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.061501 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.049693 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.053650 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.104528 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.085230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.195200 Printed all double excitations greater than 0.043556 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.209988 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.210974 5.740900 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.210974 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.210971 5.740818 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.937629826602901 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6165 % Double Excitation Contribution (+/-): 0.2394 % / 1.1441 % ||T1||/||T2|| : 8.4429 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.957621 | | 2 1 | 2 3 | 32 | | -0.236000 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.035963 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.035568 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.036649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.198612 Printed all double excitations greater than 0.023524 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 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= 0.564616 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2853830152 7.7656668741 2 0.4617034286 12.5635893877 3 0.5643565915 15.3569240434 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.863217991580825 @@ 3 2 -112.686897578161577 @@ 3 3 -112.584244415274981 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7657 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9375 % Double Excitation Contribution : 7.0625 % ||T1||/||T2|| : 3.6276 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.930696 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.084725 | | 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.061631 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.120542 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.066280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9466 Printed all single excitations greater than 0.192808 Printed all double excitations greater than 0.053151 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 67.9613 % Double Excitation Contribution : 32.0387 % ||T1||/||T2|| : 1.4564 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.791738 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.200447 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.387952 | | 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.218650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9302 Printed all single excitations greater than 0.164877 Printed all double excitations greater than 0.113205 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2119 % Double Excitation Contribution : 9.7881 % ||T1||/||T2|| : 3.0359 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 | 52 | | 0.938382 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 4 20 1 3 | 49 74 | 5743 | -0.091520 | | 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.146522 | | 1 1 3 1 | 15 20 1 3 | 66 74 | 5760 | 0.074841 | | 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.088298 | | 4 1 1 2 | 1 10 3 1 | 13 55 | 11263 | -0.086589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.189960 Printed all double excitations greater than 0.062572 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= 0.564357 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285384 7.765701 2 0.461706 12.563673 3 0.564357 15.356927 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.584244290691373 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7657 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9375 % Double Excitation Contribution : 7.0625 % ||T1||/||T2|| : 3.6276 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.930695 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.084725 | | 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.061631 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.120543 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.066279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9466 Printed all single excitations greater than 0.192808 Printed all double excitations greater than 0.053151 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 67.9613 % Double Excitation Contribution : 32.0387 % ||T1||/||T2|| : 1.4564 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.791737 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.200447 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.387952 | | 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.218650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9302 Printed all single excitations greater than 0.164877 Printed all double excitations greater than 0.113205 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2118 % Double Excitation Contribution : 9.7882 % ||T1||/||T2|| : 3.0359 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 | 52 | | 0.938382 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 4 20 1 3 | 49 74 | 5743 | -0.091520 | | 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.146521 | | 1 1 3 1 | 15 20 1 3 | 66 74 | 5760 | 0.074841 | | 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.088299 | | 4 1 1 2 | 1 10 3 1 | 13 55 | 11263 | -0.086589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.189960 Printed all double excitations greater than 0.062572 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= 0.461706 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285913 7.780088 2 0.462876 12.595486 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= 0.462876 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285908 7.779943 2 0.462862 12.595124 Converged root to diff. 0.000013 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.685738706875114 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0179 % Double Excitation Contribution : 6.9821 % ||T1||/||T2|| : 3.6500 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.930822 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.083601 | | 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.061460 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.119394 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.066020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9465 Printed all single excitations greater than 0.192892 Printed all double excitations greater than 0.052847 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.6828 % Double Excitation Contribution : 31.3172 % ||T1||/||T2|| : 1.4809 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.795815 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.197242 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.383746 | | 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.216490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9308 Printed all single excitations greater than 0.165750 Printed all double excitations greater than 0.111923 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.285908 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.286726 7.802202 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.286726 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.286723 7.802119 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.861878406214217 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1382 % Double Excitation Contribution : 6.8618 % ||T1||/||T2|| : 3.6842 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.931026 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.081970 | | 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.061179 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.117680 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.065613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9463 Printed all single excitations greater than 0.193016 Printed all double excitations greater than 0.052390 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 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= 0.542939 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2092900564 5.6950721349 2 0.4157656828 11.3135597372 3 0.5051558024 13.7459886245 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.939310950441325 @@ 3 2 -112.732835323955371 @@ 3 3 -112.643445204417333 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5732 % Double Excitation Contribution (+/-): 0.2464 % / 1.1803 % ||T1||/||T2|| : 8.3120 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.957600 | | 3 1 | 2 3 | 32 | | -0.234701 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.036918 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.036372 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.037810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.198568 Printed all double excitations greater than 0.023889 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0213 % Double Excitation Contribution (+/-): 0.7975 % / 4.1812 % ||T1||/||T2|| : 4.3687 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.934875 | | 3 1 | 2 2 | 17 | | -0.227141 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.051630 | | 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.063446 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.107562 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.055945 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.087694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.194958 Printed all double excitations greater than 0.044626 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7460 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.2907 % Double Excitation Contribution (+/-): 13.6036 % / 71.1057 % ||T1||/||T2|| : 0.4249 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 | 52 | | -0.101168 | | 1 3 | 2 1 | 53 | | -0.086505 | | 1 3 | 5 1 | 56 | | 0.088687 | | 3 1 | 1 2 | 16 | | -0.271425 | | 3 1 | 1 3 | 31 | | -0.149024 | | 3 1 | 2 3 | 32 | | -0.092560 | | 4 2 | 1 1 | 46 | | -0.088687 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.460967 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.334415 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.610194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9135 Printed all single excitations greater than 0.078207 Printed all double excitations greater than 0.184075 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= 0.505156 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209507 5.700966 2 0.415932 11.318090 3 0.506127 13.772418 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= 0.506127 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209503 5.700854 2 0.415938 11.318245 3 0.506104 13.771794 Converged root to diff. 0.000023 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.642496856288062 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5787 % Double Excitation Contribution (+/-): 0.2455 % / 1.1759 % ||T1||/||T2|| : 8.3281 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.957606 | | 3 1 | 2 3 | 32 | | -0.234858 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.036799 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.036283 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.037666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.198574 Printed all double excitations greater than 0.023844 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0959 % Double Excitation Contribution (+/-): 0.7818 % / 4.1223 % ||T1||/||T2|| : 4.4035 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.935359 | | 3 1 | 2 2 | 17 | | -0.227168 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.051007 | | 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.062821 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.106643 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.055195 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.086932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.195034 Printed all double excitations greater than 0.044290 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.2381 % Double Excitation Contribution (+/-): 13.6084 % / 71.1535 % ||T1||/||T2|| : 0.4240 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 | 52 | | -0.104086 | | 1 3 | 2 1 | 53 | | -0.087451 | | 1 3 | 5 1 | 56 | | 0.088907 | | 3 1 | 1 2 | 16 | | -0.268669 | | 3 1 | 1 3 | 31 | | -0.148788 | | 3 1 | 2 3 | 32 | | -0.093579 | | 4 2 | 1 1 | 46 | | -0.088907 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.460810 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.334434 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.610395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9133 Printed all single excitations greater than 0.078072 Printed all double excitations greater than 0.184132 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= 0.415938 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209990 5.714107 2 0.416302 11.328158 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= 0.416302 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209988 5.714070 2 0.416304 11.328217 Converged root to diff. -0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.732296683015008 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5911 % Double Excitation Contribution (+/-): 0.2435 % / 1.1654 % ||T1||/||T2|| : 8.3654 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.957614 | | 3 1 | 2 3 | 32 | | -0.235239 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.036522 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.036039 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.037330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.198586 Printed all double excitations greater than 0.023739 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2573 % Double Excitation Contribution (+/-): 0.7498 % / 3.9930 % ||T1||/||T2|| : 4.4816 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.936417 | | 3 1 | 2 2 | 17 | | -0.227186 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.049693 | | 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.061501 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.104528 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.053650 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.085230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.195200 Printed all double excitations greater than 0.043556 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.209988 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.210974 5.740900 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.210974 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.210971 5.740818 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.937629826602901 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6165 % Double Excitation Contribution (+/-): 0.2394 % / 1.1441 % ||T1||/||T2|| : 8.4429 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.957621 | | 3 1 | 2 3 | 32 | | -0.236000 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.035963 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.035568 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.036649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.198612 Printed all double excitations greater than 0.023524 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11460 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= 0.674883 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3117826847 8.4840384247 2 0.3161935206 8.6040633744 3 0.5799617265 15.7815613677 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.836818322051585 @@ 4 2 -112.832407486176407 @@ 4 3 -112.568639280270673 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7291 % Double Excitation Contribution : 8.2709 % ||T1||/||T2|| : 3.3303 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 | 34 | | 0.657511 | | 3 2 | 1 1 | 19 | | -0.657511 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.105133 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.105133 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.105133 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.105133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9533 Printed all single excitations greater than 0.191551 Printed all double excitations greater than 0.057518 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8717 % Double Excitation Contribution : 11.1283 % ||T1||/||T2|| : 2.8260 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 | 34 | | 0.648078 | | 3 2 | 1 1 | 19 | | 0.648078 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.090579 | | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.124296 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.111464 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.124296 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.111464 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.188544 Printed all double excitations greater than 0.066718 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.1065 % Double Excitation Contribution : 97.8935 % ||T1||/||T2|| : 0.1467 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 | 34 | | 0.054715 | | 3 2 | 1 1 | 19 | | 0.054715 | | 4 1 | 1 2 | 7 | | -0.034158 | | 4 1 | 1 3 | 13 | | 0.113224 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.872601 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.200389 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.200389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9283 Printed all single excitations greater than 0.029027 Printed all double excitations greater than 0.197882 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= 0.579962 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.312005 8.490082 2 0.316517 8.612860 3 0.583308 15.872607 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= 0.583308 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311996 8.489837 2 0.316505 8.612540 3 0.583194 15.869510 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= 0.583194 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311996 8.489845 2 0.316505 8.612551 3 0.583198 15.869615 Converged root to diff. -0.000004 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.565403374314570 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8799 % Double Excitation Contribution : 8.1201 % ||T1||/||T2|| : 3.3638 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 | 34 | | 0.658051 | | 3 2 | 1 1 | 19 | | -0.658051 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.103729 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.103729 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.103729 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.103729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.191708 Printed all double excitations greater than 0.056992 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0450 % Double Excitation Contribution : 10.9550 % ||T1||/||T2|| : 2.8510 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 | 34 | | 0.648710 | | 3 2 | 1 1 | 19 | | 0.648710 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.089550 | | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.123005 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.110306 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.123005 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.110306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9509 Printed all single excitations greater than 0.188727 Printed all double excitations greater than 0.066197 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.1233 % Double Excitation Contribution : 97.8767 % ||T1||/||T2|| : 0.1473 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 | 34 | | 0.053981 | | 3 2 | 1 1 | 19 | | 0.053981 | | 4 1 | 1 2 | 7 | | -0.034340 | | 4 1 | 1 3 | 13 | | 0.114666 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.872735 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.201156 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.201156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9288 Printed all single excitations greater than 0.029143 Printed all double excitations greater than 0.197865 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= 0.316505 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.312590 8.505998 2 0.317315 8.634577 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= 0.317315 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.312588 8.505949 2 0.317313 8.634515 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -112.831288427119318 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2150 % Double Excitation Contribution : 7.7850 % ||T1||/||T2|| : 3.4417 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 | 34 | | 0.659263 | | 3 2 | 1 1 | 19 | | -0.659263 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.100580 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.100580 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.100580 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.100580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.192057 Printed all double excitations greater than 0.055803 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4365 % Double Excitation Contribution : 10.5635 % ||T1||/||T2|| : 2.9097 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 | 34 | | 0.650138 | | 3 2 | 1 1 | 19 | | 0.650138 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.087128 | | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.120064 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.107690 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.120064 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.107690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9513 Printed all single excitations greater than 0.189142 Printed all double excitations greater than 0.065003 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.312588 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.312598 8.506228 Converged root to diff. -0.000010 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.836002875526376 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2183 % Double Excitation Contribution : 7.7817 % ||T1||/||T2|| : 3.4425 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 | 34 | | 0.659275 | | 3 2 | 1 1 | 19 | | -0.659275 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.100552 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.100552 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.100552 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.100552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.192061 Printed all double excitations greater than 0.055791 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22872 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= 0.634898 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2880013573 7.8369155862 2 0.3052127522 8.3052614663 3 0.5361388823 14.5890811167 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.860599649509524 @@ 4 2 -112.843388254583786 @@ 4 3 -112.612462124478540 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0839 % Double Excitation Contribution (+/-): 0.2082 % / 1.7079 % ||T1||/||T2|| : 7.1546 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 | 34 | | 0.677670 | | 3 2 | 1 1 | 19 | | 0.677670 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.049753 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.038318 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.049753 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.038318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.198075 Printed all double excitations greater than 0.027685 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1690 % Double Excitation Contribution (+/-): 0.2339 % / 2.5970 % ||T1||/||T2|| : 5.8586 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 | 34 | | 0.676979 | | 3 2 | 1 1 | 19 | | -0.676979 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.048560 | | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.060475 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.042123 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.060475 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | -0.042123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.197149 Printed all double excitations greater than 0.033651 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.5857 % Double Excitation Contribution (+/-): 8.0417 % / 89.3726 % ||T1||/||T2|| : 0.1629 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 | 34 | | 0.109102 | | 3 2 | 1 1 | 19 | | -0.109102 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 3 | 16 31 | (+) 2356 | -0.253135 | | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.815466 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.208625 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.208625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9165 Printed all single excitations greater than 0.032160 Printed all double excitations greater than 0.197397 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= 0.536139 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.288060 7.838518 2 0.305475 8.312398 3 0.539757 14.687527 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= 0.539757 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.288069 7.838761 2 0.305481 8.312558 3 0.539629 14.684063 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= 0.539629 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.288069 7.838752 2 0.305481 8.312553 3 0.539634 14.684185 Converged root to diff. -0.000004 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.608967113839341 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1196 % Double Excitation Contribution (+/-): 0.2073 % / 1.6731 % ||T1||/||T2|| : 7.2235 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 | 34 | | 0.677785 | | 3 2 | 1 1 | 19 | | 0.677785 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.048987 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.037622 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.048987 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.037622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.198111 Printed all double excitations greater than 0.027426 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2193 % Double Excitation Contribution (+/-): 0.2324 % / 2.5484 % ||T1||/||T2|| : 5.9128 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 | 34 | | 0.677148 | | 3 2 | 1 1 | 19 | | -0.677148 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.047898 | | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.059713 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.041478 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.059713 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | -0.041478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.197200 Printed all double excitations greater than 0.033351 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.5126 % Double Excitation Contribution (+/-): 8.0121 % / 89.4754 % ||T1||/||T2|| : 0.1605 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 | 34 | | 0.107601 | | 3 2 | 1 1 | 19 | | -0.107601 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 3 | 16 31 | (+) 2356 | -0.252618 | | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.816402 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.209396 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.209396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9172 Printed all single excitations greater than 0.031702 Printed all double excitations greater than 0.197471 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= 0.305481 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.288246 7.843585 2 0.306052 8.328096 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= 0.306052 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.288247 7.843613 2 0.306053 8.328117 Converged root to diff. -0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -112.842548324382292 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1875 % Double Excitation Contribution (+/-): 0.2056 % / 1.6069 % ||T1||/||T2|| : 7.3603 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 | 34 | | 0.678021 | | 3 2 | 1 1 | 19 | | 0.678021 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.047506 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.036296 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.047506 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.036296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.198179 Printed all double excitations greater than 0.026926 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3163 % Double Excitation Contribution (+/-): 0.2295 % / 2.4541 % ||T1||/||T2|| : 6.0218 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 | 34 | | 0.677489 | | 3 2 | 1 1 | 19 | | -0.677489 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.046610 | | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.058190 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.040264 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.058190 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | -0.040264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.197298 Printed all double excitations greater than 0.032764 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.288247 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.288262 7.844020 Converged root to diff. -0.000015 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.860338579327646 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1910 % Double Excitation Contribution (+/-): 0.2053 % / 1.6037 % ||T1||/||T2|| : 7.3673 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 | 34 | | 0.678031 | | 3 2 | 1 1 | 19 | | 0.678031 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.047442 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.036237 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.047442 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.036237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.198183 Printed all double excitations greater than 0.026900 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -112.7551374225 Total MP2 energy: -113.1269273578 Total CC2 energy: -113.1392765887 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3377677 | 9.19113 | 74131.447 | 95.96 | | ^1A1 | 2 | 0.4444941 | 12.09530 | 97555.173 | 93.39 | | ^1A1 | 3 | 0.5297470 | 14.41515 | 116266.031 | 95.23 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2693415 | 7.32916 | 59113.632 | 98.93 | | ^3A1 | 2 | 0.2996078 | 8.15274 | 65756.316 | 98.77 | | ^3A1 | 3 | 0.4817529 | 13.10916 | 105732.537 | 98.63 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2919561 | 7.94453 | 64076.968 | 95.65 | | ^1B1 | 2 | 0.4896551 | 13.32419 | 107466.873 | 91.78 | | ^1B1 | 3 | 0.5708169 | 15.53272 | 125279.838 | 94.96 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2167479 | 5.89801 | 47570.671 | 99.17 | | ^3B1 | 2 | 0.4211037 | 11.45882 | 92421.583 | 97.85 | | ^3B1 | 3 | 0.5511285 | 14.99697 | 120958.713 | 98.49 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2919561 | 7.94453 | 64076.968 | 95.65 | | ^1B2 | 2 | 0.4896551 | 13.32419 | 107466.873 | 91.78 | | ^1B2 | 3 | 0.5708169 | 15.53272 | 125279.838 | 94.96 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2167479 | 5.89801 | 47570.671 | 99.17 | | ^3B2 | 2 | 0.4211037 | 11.45882 | 92421.583 | 97.85 | | ^3B2 | 3 | 0.5511285 | 14.99697 | 120958.713 | 98.49 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3260002 | 8.87092 | 71548.772 | 95.44 | | ^1A2 | 2 | 0.3377673 | 9.19112 | 74131.358 | 94.64 | | ^1A2 | 3 | 0.6890958 | 18.75125 | 151239.055 | 93.09 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2996064 | 8.15270 | 65755.995 | 98.77 | | ^3A2 | 2 | 0.3245777 | 8.83221 | 71236.578 | 98.48 | | ^3A2 | 3 | 0.6871896 | 18.69938 | 150820.675 | 97.87 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.8015088606 2 ^1A1 -112.6947825110 3 ^1A1 -112.6095295702 1 ^3A1 -112.8699350598 2 ^3A1 -112.8396687665 3 ^3A1 -112.6575237004 1 ^1B1 -112.8473204396 2 ^1B1 -112.6496214821 3 ^1B1 -112.5684596418 1 ^3B1 -112.9225286602 2 ^3B1 -112.7181728703 3 ^3B1 -112.5881481369 1 ^1B2 -112.8473204396 2 ^1B2 -112.6496214821 3 ^1B2 -112.5684596418 1 ^3B2 -112.9225286602 2 ^3B2 -112.7181728703 3 ^3B2 -112.5881481369 1 ^1A2 -112.8132763919 2 ^1A2 -112.8015092668 3 ^1A2 -112.4501807442 1 ^3A2 -112.8396702263 2 ^3A2 -112.8146988549 3 ^3A2 -112.4520870248 Total SCF energy: -112.7551374225 Total RSTAR energy: -113.1392765887 Total CCSD energy: -113.1256846285 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3157751 | 8.59268 | 69304.614 | 93.78 | | ^1A1 | 2 | 0.4602370 | 12.52369 | 101010.347 | 92.91 | | ^1A1 | 3 | 0.5360023 | 14.58536 | 117638.909 | 93.20 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2519129 | 6.85490 | 55288.482 | 98.87 | | ^3A1 | 2 | 0.2838756 | 7.72465 | 62303.487 | 98.61 | | ^3A1 | 3 | 0.4843589 | 13.18008 | 106304.494 | 98.24 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2896563 | 7.88195 | 63572.200 | 94.63 | | ^1B1 | 2 | 0.4813101 | 13.09711 | 105635.351 | 82.81 | | ^1B1 | 3 | 0.5646158 | 15.36398 | 123918.836 | 93.78 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2129165 | 5.79375 | 46729.764 | 98.94 | | ^3B1 | 2 | 0.4210648 | 11.45776 | 92413.037 | 97.61 | | ^3B1 | 3 | 0.5429387 | 14.77411 | 119161.263 | 98.25 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2896563 | 7.88195 | 63572.200 | 94.63 | | ^1B2 | 2 | 0.4813101 | 13.09711 | 105635.351 | 82.81 | | ^1B2 | 3 | 0.5646158 | 15.36398 | 123918.836 | 93.78 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2129165 | 5.79375 | 46729.764 | 98.94 | | ^3B2 | 2 | 0.4210648 | 11.45776 | 92413.037 | 97.61 | | ^3B2 | 3 | 0.5429387 | 14.77411 | 119161.263 | 98.25 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3108204 | 8.45785 | 68217.200 | 94.07 | | ^1A2 | 2 | 0.3157743 | 8.59265 | 69304.437 | 91.57 | | ^1A2 | 3 | 0.6748832 | 18.36451 | 148119.742 | 3.94 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2838767 | 7.72468 | 62303.739 | 98.61 | | ^3A2 | 2 | 0.3041273 | 8.27572 | 66748.226 | 97.91 | | ^3A2 | 3 | 0.6348979 | 17.27645 | 139343.978 | 1.60 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.8099095689 2 ^1A1 -112.6654476195 3 ^1A1 -112.5896823162 1 ^3A1 -112.8737717653 2 ^3A1 -112.8418090518 3 ^3A1 -112.6413257100 1 ^1B1 -112.8360283684 2 ^1B1 -112.6443745499 3 ^1B1 -112.5610688643 1 ^3B1 -112.9127681559 2 ^3B1 -112.7046198451 3 ^3B1 -112.5827459622 1 ^1B2 -112.8360283684 2 ^1B2 -112.6443745499 3 ^1B2 -112.5610688643 1 ^3B2 -112.9127681559 2 ^3B2 -112.7046198451 3 ^3B2 -112.5827459622 1 ^1A2 -112.8148641907 2 ^1A2 -112.8099103761 3 ^1A2 -112.4508014215 1 ^3A2 -112.8418079049 2 ^3A2 -112.8215573314 3 ^3A2 -112.4907867449 Total SCF energy: -112.7551374225 Total RSTAR energy: -113.1256846285 Total CC3 energy: -113.1486010068 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3173147 | 8.63457 | 69642.533 | 92.32 | | ^1A1 | 2 | 0.4536782 | 12.34521 | 99570.860 | 89.66 | | ^1A1 | 3 | 0.5246557 | 14.27661 | 115148.618 | 90.74 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2580725 | 7.02251 | 56640.356 | 98.56 | | ^3A1 | 2 | 0.2882562 | 7.84385 | 63264.916 | 98.19 | | ^3A1 | 3 | 0.4734022 | 12.88193 | 103899.768 | 97.73 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2867226 | 7.80212 | 62928.336 | 93.14 | | ^1B1 | 2 | 0.4628623 | 12.59512 | 101586.532 | 68.68 | | ^1B1 | 3 | 0.5643567 | 15.35693 | 123861.981 | 90.21 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2109712 | 5.74082 | 46302.822 | 98.62 | | ^3B1 | 2 | 0.4163043 | 11.32822 | 91368.237 | 95.26 | | ^3B1 | 3 | 0.5061042 | 13.77179 | 111077.021 | 15.24 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2867226 | 7.80212 | 62928.336 | 93.14 | | ^1B2 | 2 | 0.4628623 | 12.59512 | 101586.532 | 68.68 | | ^1B2 | 3 | 0.5643567 | 15.35693 | 123861.981 | 90.21 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2109712 | 5.74082 | 46302.822 | 98.62 | | ^3B2 | 2 | 0.4163043 | 11.32822 | 91368.237 | 95.26 | | ^3B2 | 3 | 0.5061042 | 13.77179 | 111077.021 | 15.24 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3125981 | 8.50623 | 68607.359 | 92.22 | | ^1A2 | 2 | 0.3173126 | 8.63451 | 69642.061 | 89.44 | | ^1A2 | 3 | 0.5831976 | 15.86961 | 127997.084 | 2.12 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2882624 | 7.84402 | 63266.289 | 98.19 | | ^3A2 | 2 | 0.3060527 | 8.32812 | 67170.799 | 97.32 | | ^3A2 | 3 | 0.5396339 | 14.68419 | 118435.949 | 2.51 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.8312862760 2 ^1A1 -112.6949227842 3 ^1A1 -112.6239452951 1 ^3A1 -112.8905285531 2 ^3A1 -112.8603448351 3 ^3A1 -112.6751988268 1 ^1B1 -112.8618784062 2 ^1B1 -112.6857387069 3 ^1B1 -112.5842442907 1 ^3B1 -112.9376298266 2 ^3B1 -112.7322966830 3 ^3B1 -112.6424968563 1 ^1B2 -112.8618784062 2 ^1B2 -112.6857387069 3 ^1B2 -112.5842442907 1 ^3B2 -112.9376298266 2 ^3B2 -112.7322966830 3 ^3B2 -112.6424968563 1 ^1A2 -112.8360028755 2 ^1A2 -112.8312884271 3 ^1A2 -112.5654033743 1 ^3A2 -112.8603385793 2 ^3A2 -112.8425483244 3 ^3A2 -112.6089671138 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 14098.457 1461.886 Date and time (Linux) : Wed Oct 9 15:44:39 2019 Host name : nazare072.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 3 hours 55 minutes 0 seconds Total wall time used in DALTON: 24 minutes 22 seconds Date and time (Linux) : Wed Oct 9 15:44:39 2019 Host name : nazare072.cluster