************************************************************************ *************** 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 Jan 22 14:03:01 2020 Host name : nazare050.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/CO/QZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ 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 2.200 ******************************************************************* *********** 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-pVQZ" 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-pVQZ" 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 0.94302840 Isotope 1 6 : 0.00000000 0.00000000 -1.25697160 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-pVQZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- C 1 6.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] O 1 8.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] ---------------------------------------------------------------------- total: 2 14.0000 166 140 ---------------------------------------------------------------------- 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 -1.2569715964 O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.9430284036 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 : 1.164190 0.000000 Max interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr) between atoms 2 and 1, "O " and "C ". Min YX interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: O C 1.164190 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 9.292480 0.000000 1.000000 0.000000 IC 9.292480 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 54385.80 MHz ( 1.814115 cm-1) @ Nuclear repulsion energy : 21.818181818182 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 60 32 32 16 Symmetry A1 ( 1) 1 C s 1 2 C s 2 3 C s 3 4 C s 4 5 C s 5 6 C pz 8 7 C pz 11 8 C pz 14 9 C pz 17 10 C dxx 18 11 C dyy 21 12 C dzz 23 13 C dxx 24 14 C dyy 27 15 C dzz 29 16 C dxx 30 17 C dyy 33 18 C dzz 35 19 C fxxz 38 20 C fyyz 43 21 C fzzz 45 22 C fxxz 48 23 C fyyz 53 24 C fzzz 55 25 C g500 56 26 C g500 59 27 C g500 61 28 C g500 66 29 C g500 68 30 C g500 70 31 O s 71 32 O s 72 33 O s 73 34 O s 74 35 O s 75 36 O pz 78 37 O pz 81 38 O pz 84 39 O pz 87 40 O dxx 88 41 O dyy 91 42 O dzz 93 43 O dxx 94 44 O dyy 97 45 O dzz 99 46 O dxx 100 47 O dyy 103 48 O dzz 105 49 O fxxz 108 50 O fyyz 113 51 O fzzz 115 52 O fxxz 118 53 O fyyz 123 54 O fzzz 125 55 O g500 126 56 O g500 129 57 O g500 131 58 O g500 136 59 O g500 138 60 O g500 140 Symmetry B1 ( 2) 61 C px 6 62 C px 9 63 C px 12 64 C px 15 65 C dxz 20 66 C dxz 26 67 C dxz 32 68 C fxxx 36 69 C fxyy 39 70 C fxzz 41 71 C fxxx 46 72 C fxyy 49 73 C fxzz 51 74 C g500 58 75 C g500 63 76 C g500 65 77 O px 76 78 O px 79 79 O px 82 80 O px 85 81 O dxz 90 82 O dxz 96 83 O dxz 102 84 O fxxx 106 85 O fxyy 109 86 O fxzz 111 87 O fxxx 116 88 O fxyy 119 89 O fxzz 121 90 O g500 128 91 O g500 133 92 O g500 135 Symmetry B2 ( 3) 93 C py 7 94 C py 10 95 C py 13 96 C py 16 97 C dyz 22 98 C dyz 28 99 C dyz 34 100 C fxxy 37 101 C fyyy 42 102 C fyzz 44 103 C fxxy 47 104 C fyyy 52 105 C fyzz 54 106 C g500 60 107 C g500 67 108 C g500 69 109 O py 77 110 O py 80 111 O py 83 112 O py 86 113 O dyz 92 114 O dyz 98 115 O dyz 104 116 O fxxy 107 117 O fyyy 112 118 O fyzz 114 119 O fxxy 117 120 O fyyy 122 121 O fyzz 124 122 O g500 130 123 O g500 137 124 O g500 139 Symmetry A2 ( 4) 125 C dxy 19 126 C dxy 25 127 C dxy 31 128 C fxyz 40 129 C fxyz 50 130 C g500 57 131 C g500 62 132 C g500 64 133 O dxy 89 134 O dxy 95 135 O dxy 101 136 O fxyz 110 137 O fxyz 120 138 O g500 127 139 O g500 132 140 O g500 134 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 0.00239765 0.00609422 0.02032812 Time used in DERHAM is 0.12 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% ) HERMIT - Megabytes written: 133.668 Time used in TWOINT is 4.36 seconds Total CPU time used in HERMIT: 4.67 seconds Total wall time used in HERMIT: 1.18 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 -20.685368 -11.347762 -1.563026 -0.798391 -0.462576 -0.147776 Huckel EWMO eigenvalues for symmetry : 2 -0.710251 -0.312849 Huckel EWMO eigenvalues for symmetry : 3 -0.710251 -0.312849 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 14:03:02 2020 Host name : nazare050.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 140 | 60 32 32 16 @ Number of basis functions 140 | 60 32 32 16 ** 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 -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 1.21 seconds WALL time used in FORMSUP is 0.62 seconds @ 1 -112.513686913 2.49D+00 -1.13D+02 5 1 1 0 Virial theorem: -V/T = 2.006137 @ MULPOP C 0.35; O -0.35; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -112.767695544 5.15D-01 -2.54D-01 5 1 1 0 Virial theorem: -V/T = 2.001142 @ MULPOP C 0.22; O -0.22; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -112.779789436 1.65D-01 -1.21D-02 5 1 1 0 Virial theorem: -V/T = 2.001828 @ MULPOP C 0.27; O -0.27; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -112.781005127 1.06D-01 -1.22D-03 5 1 1 0 Virial theorem: -V/T = 2.003809 @ MULPOP C 0.19; O -0.19; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -112.781542697 1.43D-02 -5.38D-04 5 1 1 0 Virial theorem: -V/T = 2.002794 @ MULPOP C 0.22; O -0.22; ----------------------------------------------------------------------------- @ 6 -112.781564571 4.21D-03 -2.19D-05 5 1 1 0 Virial theorem: -V/T = 2.002863 @ MULPOP C 0.22; O -0.22; ----------------------------------------------------------------------------- @ 7 -112.781566028 6.54D-04 -1.46D-06 5 1 1 0 Virial theorem: -V/T = 2.002877 @ MULPOP C 0.22; O -0.22; ----------------------------------------------------------------------------- @ 8 -112.781566082 1.46D-04 -5.41D-08 5 1 1 0 Virial theorem: -V/T = 2.002878 @ MULPOP C 0.22; O -0.22; ----------------------------------------------------------------------------- @ 9 -112.781566084 1.27D-05 -2.20D-09 5 1 1 0 Virial theorem: -V/T = 2.002878 @ MULPOP C 0.22; O -0.22; ----------------------------------------------------------------------------- @ 10 -112.781566084 1.70D-06 -2.32D-11 5 1 1 0 Virial theorem: -V/T = 2.002878 @ MULPOP C 0.22; O -0.22; ----------------------------------------------------------------------------- @ 11 -112.781566084 3.61D-07 -3.98D-13 5 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -112.781566084143 3.61D-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 -20.66585929 -11.37607215 -1.49682407 -0.80125474 -0.55847607 0.19596641 0.22138566 0.41805596 0.56135449 0.64139675 0.72545159 0.83098095 1.07437965 1.20241643 1.29721792 1.63674812 1.72379416 1.88587716 2.05472518 2.13153935 2.13224133 2.53640476 3.13926933 3.53987975 3.76899691 2 B1 -0.62472654 0.11439522 0.29183390 0.56846378 0.75721362 0.98267206 1.59262337 1.86530070 1.87221150 2.08116834 2.29419890 2.82331586 3.42579849 3.94117269 4.04761497 4.45674544 5.03513396 5.21887033 6.18859837 6.22087575 6.41661243 3 B2 -0.62472654 0.11439522 0.29183390 0.56846378 0.75721362 0.98267206 1.59262337 1.86530070 1.87221150 2.08116834 2.29419890 2.82331586 3.42579849 3.94117269 4.04761497 4.45674544 5.03513396 5.21887033 6.18859837 6.22087575 6.41661243 4 A2 0.56135449 1.29721792 1.72379416 2.13224133 3.76899691 3.86307524 4.20276436 5.04918243 6.04462064 6.24095008 7.41414936 9.27516384 10.35617311 11.82863291 12.13529480 21.67151539 E(LUMO) : 0.11439522 au (symmetry 3) - E(HOMO) : -0.55847607 au (symmetry 1) ------------------------------------------ gap : 0.67287130 au --- Writing SIRIFC interface file CPU and wall time for SCF : 2.511 0.945 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -112.781566084143 @ Nuclear repulsion: 21.818181818182 @ Electronic energy: -134.599747902325 @ Final gradient norm: 0.000000360789 Date and time (Linux) : Wed Jan 22 14:03:03 2020 Host name : nazare050.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 22Jan20 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 0.0001 1.0025 -0.0123 -0.0053 0.0002 0.0110 -0.0034 2 C :s 0.0004 0.0111 0.4215 0.5848 0.5916 -0.1585 0.2844 3 C :s 0.0002 0.0031 0.0102 0.0177 -0.0329 -1.1151 0.9774 4 C :s -0.0033 -0.0122 -0.1264 -0.0543 0.1318 1.0967 1.5034 5 C :s -0.0002 -0.0058 -0.0984 -0.1402 0.2174 6.1754 -2.2179 6 C :pz 0.0003 0.0159 0.3294 0.1806 -0.7145 0.1523 -0.1240 7 C :pz -0.0008 -0.0081 -0.0109 -0.0044 0.0019 -0.1221 0.1039 8 C :pz -0.0001 -0.0103 -0.1241 -0.0589 0.1553 1.5309 0.5892 9 C :pz -0.0001 -0.0040 -0.0762 -0.0668 0.1144 1.5109 2.2117 10 C :dxx -0.0001 -0.0009 -0.0036 -0.0015 0.0050 0.0152 -0.0282 11 C :dyy -0.0001 -0.0009 -0.0036 -0.0015 0.0050 0.0152 -0.0282 12 C :dzz 0.0002 -0.0013 0.0102 0.0076 -0.0041 0.0189 -0.0096 13 C :dxx 0.0006 0.0018 0.0001 0.0013 -0.0070 -0.2189 0.2649 14 C :dyy 0.0006 0.0018 0.0001 0.0013 -0.0070 -0.2189 0.2649 15 C :dzz -0.0013 0.0046 0.0007 -0.0015 -0.0158 -0.1973 0.2397 16 C :dxx 0.0001 0.0007 -0.0028 0.0056 -0.0045 -0.7446 0.6606 17 C :dyy 0.0001 0.0007 -0.0028 0.0056 -0.0045 -0.7446 0.6606 18 C :dzz -0.0000 0.0005 0.0041 0.0079 -0.0033 -0.3472 1.2095 21 C :fzzz 0.0000 0.0003 0.0026 0.0016 -0.0013 -0.0008 0.0155 22 C :fxxz -0.0002 0.0003 0.0011 -0.0007 -0.0058 -0.0905 0.0247 23 C :fyyz -0.0002 0.0003 0.0011 -0.0007 -0.0058 -0.0905 0.0247 24 C :fzzz -0.0002 0.0005 0.0040 0.0010 -0.0049 -0.0339 0.0950 25 C :g500 -0.0000 -0.0002 -0.0004 -0.0001 0.0008 0.0027 -0.0101 26 C :g500 -0.0001 -0.0004 -0.0008 -0.0002 0.0016 0.0054 -0.0202 27 C :g500 0.0000 -0.0006 0.0005 0.0005 0.0014 0.0082 -0.0132 28 C :g500 -0.0000 -0.0002 -0.0004 -0.0001 0.0008 0.0027 -0.0101 29 C :g500 0.0000 -0.0006 0.0005 0.0005 0.0014 0.0082 -0.0132 30 C :g500 0.0001 -0.0004 0.0017 0.0014 -0.0000 0.0103 0.0047 31 O :s 1.0019 -0.0003 -0.0095 0.0008 -0.0004 -0.0311 -0.0205 32 O :s 0.0079 0.0011 0.8176 -0.4529 -0.0477 -0.3193 -0.2090 33 O :s 0.0003 -0.0005 0.0096 -0.0013 -0.0004 0.3947 0.3362 34 O :s -0.0020 -0.0002 -0.0359 -0.0379 0.0114 0.1179 -0.0515 35 O :s -0.0034 0.0014 -0.0855 -0.0965 -0.0525 -5.3594 -5.3253 36 O :pz -0.0093 -0.0008 -0.2246 -0.7176 0.4081 -0.0459 0.0556 37 O :pz 0.0066 0.0003 0.0092 0.0046 -0.0030 -0.0581 -0.1419 38 O :pz -0.0013 -0.0032 -0.0041 0.0502 -0.0095 0.4918 0.9537 39 O :pz 0.0021 -0.0003 0.0408 0.0528 0.0141 0.9869 1.2851 40 O :dxx -0.0007 -0.0000 0.0011 -0.0024 0.0008 0.0124 0.0095 41 O :dyy -0.0007 -0.0000 0.0011 -0.0024 0.0008 0.0124 0.0095 43 O :dxx 0.0010 -0.0001 -0.0038 -0.0020 0.0018 0.0255 0.0182 44 O :dyy 0.0010 -0.0001 -0.0038 -0.0020 0.0018 0.0255 0.0182 45 O :dzz 0.0017 -0.0001 0.0063 0.0112 -0.0057 0.0393 0.0519 46 O :dxx 0.0003 -0.0002 0.0038 -0.0063 0.0062 0.3784 0.3027 47 O :dyy 0.0003 -0.0002 0.0038 -0.0063 0.0062 0.3784 0.3027 48 O :dzz 0.0010 0.0006 0.0171 0.0072 -0.0067 0.2246 0.1306 52 O :fxxz 0.0004 0.0005 0.0028 -0.0016 -0.0003 -0.0171 -0.0685 53 O :fyyz 0.0004 0.0005 0.0028 -0.0016 -0.0003 -0.0171 -0.0685 54 O :fzzz 0.0003 0.0001 0.0005 -0.0033 0.0019 -0.0095 -0.0459 Orbital 8 9 10 11 12 13 14 1 C :s 0.0062 -0.0000 -0.0085 0.0058 0.0544 -0.0096 -0.0046 2 C :s 0.1069 -0.0000 0.1390 0.1004 0.8845 -0.3851 -0.1155 3 C :s 0.1328 -0.0000 1.0314 -0.1314 -3.7216 0.8805 0.0461 4 C :s 5.3479 0.0000 -1.1082 2.9101 1.1973 -3.7134 10.1431 5 C :s -0.5109 -0.0000 -3.6728 4.2513 6.0297 -1.7828 1.0084 6 C :pz 0.0831 -0.0000 0.4037 0.0873 -0.3057 -1.0709 -0.7954 7 C :pz -1.1189 -0.0000 -0.7681 -0.7518 0.2817 0.3948 -5.2602 8 C :pz 8.6155 0.0000 2.5352 4.6357 -2.6767 -3.4412 28.7844 9 C :pz -0.1268 0.0000 -1.9893 2.0512 -0.8378 -1.3193 0.9415 10 C :dxx 0.0060 -0.2033 0.0315 0.0011 0.0658 0.0476 0.0031 11 C :dyy 0.0060 0.2033 0.0315 0.0011 0.0658 0.0476 0.0031 12 C :dzz -0.0232 0.0000 -0.0736 0.0158 0.0422 -0.1111 0.0275 13 C :dxx -0.0764 1.0525 0.0209 -0.0510 -0.7749 -0.2139 -0.0281 14 C :dyy -0.0764 -1.0525 0.0209 -0.0510 -0.7749 -0.2139 -0.0281 15 C :dzz 0.4622 -0.0000 0.4179 0.0841 -0.8587 0.8252 0.2647 16 C :dxx 0.3662 -0.6489 0.9572 0.1678 -2.1192 0.5315 0.6374 17 C :dyy 0.3662 0.6489 0.9572 0.1678 -2.1192 0.5315 0.6374 18 C :dzz 1.5677 0.0000 -0.4681 0.4050 -2.8386 -1.8776 3.9263 19 C :fxxz -0.0236 0.0006 -0.0206 -0.0213 -0.0021 -0.0054 -0.0978 20 C :fyyz -0.0236 -0.0006 -0.0206 -0.0213 -0.0021 -0.0054 -0.0978 21 C :fzzz -0.0005 -0.0000 -0.0210 -0.0011 -0.0224 -0.0063 -0.0419 22 C :fxxz -0.6363 -0.0106 -0.2979 -0.3524 0.1311 0.1698 -2.4548 23 C :fyyz -0.6363 0.0106 -0.2979 -0.3524 0.1311 0.1698 -2.4548 24 C :fzzz -0.4624 -0.0000 -0.4573 -0.3188 0.0501 -0.0958 -2.0704 25 C :g500 0.0037 -0.0978 0.0155 0.0010 0.0171 0.0286 -0.0018 26 C :g500 0.0074 -0.0000 0.0311 0.0020 0.0341 0.0571 -0.0036 27 C :g500 -0.0146 -0.0987 -0.0100 0.0014 0.0329 -0.0199 -0.0017 28 C :g500 0.0037 0.0978 0.0155 0.0010 0.0171 0.0286 -0.0018 29 C :g500 -0.0146 0.0987 -0.0100 0.0014 0.0329 -0.0199 -0.0017 30 C :g500 -0.0037 0.0000 -0.0408 0.0040 0.0036 -0.0891 0.0531 31 O :s 0.0281 -0.0000 0.0095 -0.1325 0.0050 -0.0060 0.0187 32 O :s 0.0010 -0.0000 -0.2434 -0.1722 -0.0377 0.1930 0.2312 33 O :s 0.0567 -0.0000 -0.2249 1.7509 -0.2924 -0.0154 0.5371 34 O :s -1.2784 0.0000 0.5231 2.3150 0.1330 1.5006 -1.7395 35 O :s -6.0717 -0.0000 3.3978 -17.6916 6.1751 5.8405 -18.9696 36 O :pz -0.2170 0.0000 0.3144 0.0713 0.1182 -0.7283 0.2928 37 O :pz -0.0594 0.0000 0.3383 -0.0310 0.2209 0.8938 -0.8035 38 O :pz 1.1156 -0.0000 -1.8484 0.4727 -1.4359 -4.8452 5.4420 39 O :pz 4.0856 0.0000 0.5070 3.3963 -1.9488 -0.0208 5.5267 40 O :dxx -0.0047 -0.0040 -0.0079 0.0544 -0.0076 0.0067 0.0099 41 O :dyy -0.0047 0.0040 -0.0079 0.0544 -0.0076 0.0067 0.0099 42 O :dzz -0.0233 0.0000 -0.0001 0.0489 0.0103 0.0037 -0.0378 43 O :dxx -0.0138 0.0024 -0.0175 0.1148 -0.0157 -0.0042 0.0382 44 O :dyy -0.0138 -0.0024 -0.0175 0.1148 -0.0157 -0.0042 0.0382 45 O :dzz 0.0766 -0.0000 -0.0125 0.1661 -0.0611 0.0216 0.0712 46 O :dxx -0.0149 -0.0200 -0.1610 1.7415 -0.2623 0.1737 0.3932 47 O :dyy -0.0149 0.0200 -0.1610 1.7415 -0.2623 0.1737 0.3932 48 O :dzz -0.5882 0.0000 -0.0765 1.5051 0.0018 -0.0834 -0.4565 49 O :fxxz 0.0033 0.0007 0.0073 -0.0016 0.0070 0.0223 -0.0157 50 O :fyyz 0.0033 -0.0007 0.0073 -0.0016 0.0070 0.0223 -0.0157 51 O :fzzz 0.0023 0.0000 0.0027 -0.0033 0.0052 0.0106 -0.0060 52 O :fxxz -0.0186 0.0001 0.1308 -0.0342 0.1299 0.3873 -0.3848 53 O :fyyz -0.0186 -0.0001 0.1308 -0.0342 0.1299 0.3873 -0.3848 54 O :fzzz 0.0546 0.0000 0.1493 0.0003 0.0754 0.4327 -0.2630 55 O :g500 0.0015 -0.0011 -0.0029 0.0198 -0.0044 -0.0006 0.0088 56 O :g500 0.0030 -0.0000 -0.0057 0.0397 -0.0088 -0.0012 0.0177 57 O :g500 -0.0090 -0.0007 -0.0015 0.0349 0.0005 0.0108 -0.0158 58 O :g500 0.0015 0.0011 -0.0029 0.0198 -0.0044 -0.0006 0.0088 59 O :g500 -0.0090 0.0007 -0.0015 0.0349 0.0005 0.0108 -0.0158 60 O :g500 -0.0151 0.0000 0.0010 0.0134 0.0097 0.0061 -0.0252 Orbital 15 10 C :dxx 0.0747 11 C :dyy -0.0747 13 C :dxx -0.4349 14 C :dyy 0.4349 16 C :dxx 0.3072 17 C :dyy -0.3072 22 C :fxxz -0.0640 23 C :fyyz 0.0640 25 C :g500 0.0369 27 C :g500 0.0436 28 C :g500 -0.0369 29 C :g500 -0.0436 40 O :dxx -0.0381 41 O :dyy 0.0381 43 O :dxx 0.1136 44 O :dyy -0.1136 46 O :dxx -0.5355 47 O :dyy 0.5355 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :px -0.4385 -0.6086 -0.5938 -0.2588 0.1654 -1.1791 -0.2010 2 C :px 0.0040 -0.1910 1.0344 -0.0116 0.0921 -2.9422 -0.2811 3 C :px 0.0625 0.8746 -4.7601 0.3831 0.0184 12.6412 -0.6375 4 C :px 0.0526 -0.8518 1.8047 1.2125 0.7473 -1.1490 -0.6745 5 C :dxz -0.0105 0.0029 0.0181 0.0056 0.3860 0.0470 -0.2007 6 C :dxz -0.0288 0.0223 -0.1154 0.0738 -1.9475 -0.2833 1.2091 7 C :dxz -0.0272 -0.0207 0.0306 0.5350 2.1520 0.4065 -1.8903 8 C :fxxx -0.0002 -0.0064 0.0260 -0.0016 0.0048 -0.0669 -0.0058 9 C :fxyy -0.0002 -0.0064 0.0260 -0.0016 0.0048 -0.0669 -0.0058 10 C :fxzz -0.0044 -0.0050 0.0246 0.0073 0.0029 -0.0647 -0.0228 11 C :fxxx -0.0023 -0.0976 0.4866 -0.0328 0.0270 -1.3585 -0.0503 12 C :fxyy -0.0023 -0.0976 0.4866 -0.0328 0.0270 -1.3585 -0.0503 13 C :fxzz -0.0083 -0.1013 0.4822 0.0957 0.1970 -1.3192 -0.5138 14 C :g500 0.0003 -0.0007 0.0100 -0.0037 0.1816 0.0246 -0.1088 15 C :g500 0.0003 -0.0007 0.0100 -0.0037 0.1816 0.0246 -0.1088 16 C :g500 -0.0012 -0.0018 0.0083 0.0123 0.2040 0.0319 -0.1748 17 O :px -0.8028 0.4599 0.0972 0.6304 -0.2710 -0.0981 0.1392 18 O :px 0.0108 0.1195 0.0262 -1.1332 0.4565 0.2137 0.3101 19 O :px -0.0161 -0.4435 -0.1191 4.2804 -1.8386 -0.8012 -0.8810 20 O :px 0.0107 0.4546 0.1402 -2.7917 -1.2391 -0.2097 2.0890 21 O :dxz 0.0044 0.0015 0.0026 0.0056 0.0005 0.0080 -0.0641 22 O :dxz 0.0107 0.0087 0.0162 -0.0453 -0.0392 -0.0157 0.1463 23 O :dxz 0.0258 -0.0164 0.0092 0.3025 0.3270 0.1360 -2.0933 24 O :fxxx -0.0002 0.0024 0.0012 -0.0200 0.0053 0.0025 0.0118 25 O :fxyy -0.0002 0.0024 0.0012 -0.0200 0.0053 0.0025 0.0118 26 O :fxzz -0.0013 0.0013 0.0008 -0.0147 0.0066 -0.0009 0.0012 27 O :fxxx 0.0024 0.0519 0.0167 -0.4781 0.1845 0.0810 0.1543 28 O :fxyy 0.0024 0.0519 0.0167 -0.4781 0.1845 0.0810 0.1543 29 O :fxzz -0.0024 0.0560 0.0167 -0.5347 0.1237 0.0535 0.3594 32 O :g500 0.0011 -0.0002 -0.0006 0.0056 0.0054 0.0055 -0.0257 Orbital 8 9 10 11 1 C :px 0.0000 -0.1098 -0.0577 -1.0096 2 C :px -0.0000 -0.0222 0.1473 2.5704 3 C :px -0.0000 -0.2601 -0.3465 -11.7361 4 C :px -0.0000 -0.1432 0.5414 1.2817 5 C :dxz -0.0000 0.7414 0.5317 -0.1147 6 C :dxz 0.0000 -4.5786 -3.1573 0.6696 7 C :dxz 0.0000 0.8786 0.9697 -0.0966 8 C :fxxx -0.0233 0.0086 0.0099 0.0941 9 C :fxyy 0.0698 0.0086 0.0099 0.0941 10 C :fxzz 0.0000 -0.0081 -0.0285 0.1087 11 C :fxxx 0.2137 0.0566 -0.1103 1.7107 12 C :fxyy -0.6410 0.0566 -0.1103 1.7107 13 C :fxzz 0.0000 0.0810 0.7151 1.7053 14 C :g500 0.0013 0.3809 0.2632 -0.0533 15 C :g500 -0.0039 0.3809 0.2632 -0.0533 16 C :g500 -0.0000 0.3897 0.3085 -0.0421 17 O :px -0.0000 0.6128 -0.2847 -0.1065 18 O :px 0.0000 3.0435 -2.0527 -0.5581 19 O :px -0.0000 -11.0818 7.0453 1.8356 20 O :px 0.0000 0.9824 -1.2258 -0.1579 21 O :dxz 0.0000 -0.0137 -0.0240 -0.0001 22 O :dxz -0.0000 0.0909 0.0986 -0.0340 23 O :dxz 0.0000 -0.4261 -0.1192 0.2121 24 O :fxxx -0.0009 0.0488 -0.0335 -0.0085 25 O :fxyy 0.0028 0.0488 -0.0335 -0.0085 26 O :fxzz -0.0000 0.0369 -0.0274 -0.0007 27 O :fxxx 0.0100 1.2778 -0.8455 -0.2157 28 O :fxyy -0.0299 1.2778 -0.8455 -0.2157 29 O :fxzz 0.0000 1.3042 -1.0307 -0.2822 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :py -0.4385 -0.6086 -0.5938 -0.2588 -0.1654 -1.1791 -0.2010 2 C :py 0.0040 -0.1910 1.0344 -0.0116 -0.0921 -2.9422 -0.2811 3 C :py 0.0625 0.8746 -4.7601 0.3831 -0.0184 12.6412 -0.6375 4 C :py 0.0526 -0.8518 1.8047 1.2125 -0.7473 -1.1490 -0.6745 5 C :dyz -0.0105 0.0029 0.0181 0.0056 -0.3860 0.0470 -0.2007 6 C :dyz -0.0288 0.0223 -0.1154 0.0738 1.9475 -0.2833 1.2091 7 C :dyz -0.0272 -0.0207 0.0306 0.5350 -2.1520 0.4065 -1.8903 8 C :fxxy -0.0002 -0.0064 0.0260 -0.0016 -0.0048 -0.0669 -0.0058 9 C :fyyy -0.0002 -0.0064 0.0260 -0.0016 -0.0048 -0.0669 -0.0058 10 C :fyzz -0.0044 -0.0050 0.0246 0.0073 -0.0029 -0.0647 -0.0228 11 C :fxxy -0.0023 -0.0976 0.4866 -0.0328 -0.0270 -1.3585 -0.0503 12 C :fyyy -0.0023 -0.0976 0.4866 -0.0328 -0.0270 -1.3585 -0.0503 13 C :fyzz -0.0083 -0.1013 0.4822 0.0957 -0.1970 -1.3192 -0.5138 14 C :g500 0.0003 -0.0007 0.0100 -0.0037 -0.1816 0.0246 -0.1088 15 C :g500 0.0003 -0.0007 0.0100 -0.0037 -0.1816 0.0246 -0.1088 16 C :g500 -0.0012 -0.0018 0.0083 0.0123 -0.2040 0.0319 -0.1748 17 O :py -0.8028 0.4599 0.0972 0.6304 0.2710 -0.0981 0.1392 18 O :py 0.0108 0.1195 0.0262 -1.1332 -0.4565 0.2137 0.3101 19 O :py -0.0161 -0.4435 -0.1191 4.2804 1.8386 -0.8012 -0.8810 20 O :py 0.0107 0.4546 0.1402 -2.7917 1.2391 -0.2097 2.0890 21 O :dyz 0.0044 0.0015 0.0026 0.0056 -0.0005 0.0080 -0.0641 22 O :dyz 0.0107 0.0087 0.0162 -0.0453 0.0392 -0.0157 0.1463 23 O :dyz 0.0258 -0.0164 0.0092 0.3025 -0.3270 0.1360 -2.0933 24 O :fxxy -0.0002 0.0024 0.0012 -0.0200 -0.0053 0.0025 0.0118 25 O :fyyy -0.0002 0.0024 0.0012 -0.0200 -0.0053 0.0025 0.0118 26 O :fyzz -0.0013 0.0013 0.0008 -0.0147 -0.0066 -0.0009 0.0012 27 O :fxxy 0.0024 0.0519 0.0167 -0.4781 -0.1845 0.0810 0.1543 28 O :fyyy 0.0024 0.0519 0.0167 -0.4781 -0.1845 0.0810 0.1543 29 O :fyzz -0.0024 0.0560 0.0167 -0.5347 -0.1237 0.0535 0.3594 32 O :g500 0.0011 -0.0002 -0.0006 0.0056 -0.0054 0.0055 -0.0257 Orbital 8 9 10 11 1 C :py 0.0000 -0.1098 -0.0577 -1.0096 2 C :py 0.0000 -0.0222 0.1473 2.5704 3 C :py -0.0000 -0.2601 -0.3465 -11.7361 4 C :py -0.0000 -0.1432 0.5414 1.2817 5 C :dyz -0.0000 0.7414 0.5317 -0.1147 6 C :dyz 0.0000 -4.5786 -3.1573 0.6696 7 C :dyz 0.0000 0.8786 0.9697 -0.0966 8 C :fxxy 0.0698 0.0086 0.0099 0.0941 9 C :fyyy -0.0233 0.0086 0.0099 0.0941 10 C :fyzz 0.0000 -0.0081 -0.0285 0.1087 11 C :fxxy -0.6410 0.0566 -0.1103 1.7107 12 C :fyyy 0.2137 0.0566 -0.1103 1.7107 13 C :fyzz 0.0000 0.0810 0.7151 1.7053 14 C :g500 -0.0039 0.3809 0.2632 -0.0533 15 C :g500 0.0013 0.3809 0.2632 -0.0533 16 C :g500 -0.0000 0.3897 0.3085 -0.0421 17 O :py -0.0000 0.6128 -0.2847 -0.1065 18 O :py 0.0000 3.0435 -2.0527 -0.5581 19 O :py -0.0000 -11.0818 7.0453 1.8356 20 O :py 0.0000 0.9824 -1.2258 -0.1579 21 O :dyz 0.0000 -0.0137 -0.0240 -0.0001 22 O :dyz -0.0000 0.0909 0.0986 -0.0340 23 O :dyz 0.0000 -0.4261 -0.1192 0.2121 24 O :fxxy 0.0028 0.0488 -0.0335 -0.0085 25 O :fyyy -0.0009 0.0488 -0.0335 -0.0085 26 O :fyzz 0.0000 0.0369 -0.0274 -0.0007 27 O :fxxy -0.0299 1.2778 -0.8455 -0.2157 28 O :fyyy 0.0100 1.2778 -0.8455 -0.2157 29 O :fyzz 0.0000 1.3042 -1.0307 -0.2822 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :dxy 0.4065 -0.1493 -1.1588 0.0023 -2.2751 -1.4404 0.0971 2 C :dxy -2.1051 0.8698 6.9697 -0.0124 10.1971 6.8860 -0.6051 3 C :dxy 1.2979 -0.6144 -1.1607 0.3209 -0.8954 -0.6120 -0.2371 4 C :fxyz -0.0012 -0.0157 0.0080 -0.1146 0.0277 -0.0982 -0.0185 5 C :fxyz 0.0212 0.1280 -0.0222 1.2663 -0.1868 0.4636 -0.4866 6 C :g500 0.1957 -0.0738 -0.5965 0.0006 -1.1002 -0.6720 0.0478 7 C :g500 0.1957 -0.0738 -0.5965 0.0006 -1.1002 -0.6720 0.0478 8 C :g500 0.1973 -0.0872 -0.6004 0.0264 -1.0662 -0.7927 -0.0164 9 O :dxy 0.0080 0.0763 -0.0139 -0.0128 -0.0110 0.0004 -0.0261 10 O :dxy -0.0049 -0.2272 0.0758 0.0433 0.2874 -0.4684 -0.7805 11 O :dxy 0.0400 1.0710 -0.1486 -0.8697 -0.0741 0.0487 1.0634 12 O :fxyz -0.0013 -0.0009 0.0001 -0.0095 0.0314 -0.0582 0.0620 13 O :fxyz -0.0002 -0.0055 -0.0386 0.0506 -0.3946 0.8328 -0.8060 14 O :g500 0.0022 0.0130 -0.0044 0.0049 0.0010 -0.0131 -0.0386 15 O :g500 0.0022 0.0130 -0.0044 0.0049 0.0010 -0.0131 -0.0386 16 O :g500 0.0014 0.0160 -0.0000 -0.0111 -0.0015 -0.0049 -0.0371 Orbital 8 9 10 1 C :dxy -0.0000 0.3908 0.0610 2 C :dxy 0.0000 -2.1454 -0.3903 3 C :dxy -0.0000 -0.0117 0.1100 4 C :fxyz 0.0000 0.0328 -1.1609 5 C :fxyz -0.0000 -0.6604 0.6236 6 C :g500 -0.2884 0.3235 0.0344 7 C :g500 0.2884 0.3235 0.0344 8 C :g500 0.0000 -0.6055 0.1013 9 O :dxy -0.0000 0.0735 0.0484 10 O :dxy -0.0000 -0.0315 -0.0497 11 O :dxy -0.0000 0.5286 -0.2479 12 O :fxyz -0.0000 0.0589 0.0294 13 O :fxyz 0.0000 -0.8833 -0.0563 14 O :g500 -0.0059 0.0408 0.0322 15 O :g500 0.0059 0.0408 0.0322 16 O :g500 0.0000 0.0194 -0.0727 Total CPU time used in SIRIUS : 2.61 seconds Total wall time used in SIRIUS : 0.97 seconds Date and time (Linux) : Wed Jan 22 14:03:03 2020 Host name : nazare050.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 337 Number of t2 amplitudes : 118408 Total number of amplitudes in ccsd : 118745 Iter. 1: Coupled cluster MP2 energy : -113.2414711391111268 Iter. 1: Coupled cluster CC2 energy : -113.2407887298616203 Iter. 2: Coupled cluster CC2 energy : -113.2488539818493649 Iter. 3: Coupled cluster CC2 energy : -113.2517633997934183 Iter. 4: Coupled cluster CC2 energy : -113.2515629969546893 Iter. 5: Coupled cluster CC2 energy : -113.2515124454605768 Iter. 6: Coupled cluster CC2 energy : -113.2515244607069604 Iter. 7: Coupled cluster CC2 energy : -113.2515252678004458 Iter. 8: Coupled cluster CC2 energy : -113.2515247061426464 Iter. 9: Coupled cluster CC2 energy : -113.2515246613807705 Iter. 10: Coupled cluster CC2 energy : -113.2515246429530293 Iter. 11: Coupled cluster CC2 energy : -113.2515246347824842 CC2 energy converged to within 0.10D-07 is -113.251524634782 Final 2-norm of the CC vector function: 3.81726323D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.7815660841 Total MP2 energy: -113.2414711391 Total CC2 energy: -113.2515246348 +--------------------------------------------+ ! 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: 118745 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.307 Start vector guessed from diagonal ... selected element no.276 Start vector guessed from diagonal ... selected element no.221 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3695018485 10.0546567660 2 0.4599008206 12.5145379278 3 0.4991204643 13.5817587202 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.882022786275158 @@ 1 2 -112.791623814181619 @@ 1 3 -112.752404170515291 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0549 % Double Excitation Contribution : 3.9451 % ||T1||/||T2|| : 4.9343 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 | 276 | | 0.649163 | | 2 2 | 2 1 | 277 | | 0.224974 | | 3 3 | 1 1 | 307 | | -0.649163 | | 3 3 | 2 1 | 308 | | -0.224974 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.065701 | | 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.045483 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.065701 | | 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.045483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.196015 Printed all double excitations greater than 0.039725 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5494 % Double Excitation Contribution : 5.4506 % ||T1||/||T2|| : 4.1649 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.724743 | | 2 2 | 1 1 | 276 | | 0.418341 | | 3 3 | 1 1 | 307 | | 0.418341 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.046910 | | 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.047465 | | 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.047465 | | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.050247 | | 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.082945 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.050247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9455 Printed all single excitations greater than 0.194473 Printed all double excitations greater than 0.046693 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.5818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2627 % Double Excitation Contribution : 4.7373 % ||T1||/||T2|| : 4.4843 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.392484 | | 1 1 | 2 5 | 222 | | 0.732585 | | 2 2 | 1 1 | 276 | | -0.316770 | | 3 3 | 1 1 | 307 | | -0.316770 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.045100 | | 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | 0.065309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9475 Printed all single excitations greater than 0.195205 Printed all double excitations greater than 0.043531 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 237153 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.307 Start vector guessed from diagonal ... selected element no.276 Start vector guessed from diagonal ... selected element no.221 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3014919415 8.2040130566 2 0.3316265387 9.0240171587 3 0.4468869934 12.1604136754 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.950032693272760 @@ 1 2 -112.919898096086925 @@ 1 3 -112.804637641397804 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0020 % Double Excitation Contribution (+/-): 0.4962 % / 0.5017 % ||T1||/||T2|| : 9.9601 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 | 276 | | 0.646458 | | 2 2 | 2 1 | 277 | | 0.235876 | | 3 3 | 1 1 | 307 | | 0.646458 | | 3 3 | 2 1 | 308 | | 0.235876 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.043490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.199000 Printed all double excitations greater than 0.019980 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8598 % Double Excitation Contribution (+/-): 0.2450 % / 0.8953 % ||T1||/||T2|| : 9.3114 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 | 276 | | -0.651817 | | 2 2 | 2 1 | 277 | | -0.231890 | | 3 3 | 1 1 | 307 | | 0.651817 | | 3 3 | 2 1 | 308 | | 0.231890 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | 0.051284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.198857 Printed all double excitations greater than 0.021356 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7335 % Double Excitation Contribution (+/-): 0.3987 % / 0.8678 % ||T1||/||T2|| : 8.8293 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.949111 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 276 166 | (-) 38116 | 0.027280 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.024299 | | 3 1 3 1 | 1 1 1 4 | 307 166 | (-) 47137 | 0.027280 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.024299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9505 Printed all single excitations greater than 0.198729 Printed all double excitations greater than 0.022508 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no.156 Start vector guessed from diagonal ... selected element no.157 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3073967356 8.3646906773 2 0.5002481125 13.6124435895 3 0.5371038632 14.6153395817 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.944127899182561 @@ 2 2 -112.751276522282765 @@ 2 3 -112.714420771600203 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8499 % Double Excitation Contribution : 4.1501 % ||T1||/||T2|| : 4.8058 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.911543 | | 2 1 | 2 5 | 126 | | 0.269166 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.060561 | | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.041109 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.073783 | | 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.041829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.195806 Printed all double excitations greater than 0.040743 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3056 % Double Excitation Contribution : 7.6944 % ||T1||/||T2|| : 3.4636 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.872235 | | 2 1 | 2 4 | 95 | | 0.255189 | | 2 1 | 1 5 | 125 | | 0.228947 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.072368 | | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.105859 | | 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.082752 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | -0.082294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.192152 Printed all double excitations greater than 0.055478 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8848 % Double Excitation Contribution : 4.1152 % ||T1||/||T2|| : 4.8270 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 | 156 | | 0.332530 | | 2 1 | 1 5 | 125 | | 0.223528 | | 2 1 | 2 5 | 126 | | -0.865404 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 26 32 3 3 | 88 142 | 31954 | -0.044645 | | 2 1 1 1 | 26 32 4 3 | 119 142 | 31985 | -0.046331 | | 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.049362 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.041398 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.048467 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.195842 Printed all double excitations greater than 0.040572 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no.156 Start vector guessed from diagonal ... selected element no.157 3 5.42978394D-01 4.86480383D-03 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.22866541 2 0.51745233 3 0.54297839 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 0.00486480 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2287125530 6.2235851530 2 0.4403114497 11.9814840296 3 0.5226037042 14.2207701846 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -113.022812081792850 @@ 2 2 -112.811213185089414 @@ 2 3 -112.728920930580117 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2252 % Double Excitation Contribution (+/-): 0.2129 % / 0.5619 % ||T1||/||T2|| : 11.3164 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.919447 | | 2 1 | 2 5 | 126 | | 0.349897 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.021350 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.018797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.199224 Printed all double excitations greater than 0.017605 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9507 % Double Excitation Contribution (+/-): 0.5930 % / 1.4563 % ||T1||/||T2|| : 6.9135 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | -0.914191 | | 2 1 | 2 4 | 95 | | -0.334113 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.037109 | | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.043088 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.031860 | | 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | -0.039587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.197940 Printed all double excitations greater than 0.028631 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6294 % Double Excitation Contribution (+/-): 0.4128 % / 0.9578 % ||T1||/||T2|| : 8.4830 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 | 156 | | 0.469586 | | 2 1 | 1 5 | 125 | | 0.302652 | | 2 1 | 2 5 | 126 | | -0.804361 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 26 32 3 3 | 88 142 | (-) 31954 | 0.024436 | | 2 1 1 1 | 26 32 4 3 | 119 142 | (-) 31985 | 0.023541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.198625 Printed all double excitations greater than 0.023414 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no.172 Start vector guessed from diagonal ... selected element no.173 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3073967356 8.3646906773 2 0.5002481125 13.6124435895 3 0.5371038632 14.6153395817 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.944127899182547 @@ 3 2 -112.751276522282751 @@ 3 3 -112.714420771600203 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8499 % Double Excitation Contribution : 4.1501 % ||T1||/||T2|| : 4.8058 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.911543 | | 3 1 | 2 5 | 126 | | 0.269166 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.073783 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.041109 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.060561 | | 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.041829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.195806 Printed all double excitations greater than 0.040743 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3056 % Double Excitation Contribution : 7.6944 % ||T1||/||T2|| : 3.4636 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.872235 | | 3 1 | 2 4 | 95 | | 0.255189 | | 3 1 | 1 5 | 125 | | 0.228947 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.082294 | | 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.082752 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.105859 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | -0.072368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.192152 Printed all double excitations greater than 0.055478 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8848 % Double Excitation Contribution : 4.1152 % ||T1||/||T2|| : 4.8270 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 | 172 | | 0.332530 | | 3 1 | 1 5 | 125 | | 0.223528 | | 3 1 | 2 5 | 126 | | -0.865404 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 26 32 3 3 | 88 142 | 31954 | -0.046331 | | 3 1 1 1 | 26 32 4 3 | 119 142 | 31985 | -0.044645 | | 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.049362 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.041398 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.048467 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.195842 Printed all double excitations greater than 0.040572 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no.172 Start vector guessed from diagonal ... selected element no.173 3 5.42978394D-01 4.86480383D-03 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.22866541 2 0.51745233 3 0.54297839 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 0.00486480 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2287125530 6.2235851541 2 0.4403114516 11.9814840808 3 0.5226037043 14.2207701860 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -113.022812081755433 @@ 3 2 -112.811213183208679 @@ 3 3 -112.728920930526840 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2252 % Double Excitation Contribution (+/-): 0.2129 % / 0.5619 % ||T1||/||T2|| : 11.3164 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.919447 | | 3 1 | 2 5 | 126 | | 0.349897 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.018797 | | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.021350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.199224 Printed all double excitations greater than 0.017605 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9507 % Double Excitation Contribution (+/-): 0.5930 % / 1.4563 % ||T1||/||T2|| : 6.9135 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | -0.914191 | | 3 1 | 2 4 | 95 | | -0.334113 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.039587 | | 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.031860 | | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.043088 | | 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.037109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.197940 Printed all double excitations greater than 0.028631 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6294 % Double Excitation Contribution (+/-): 0.4128 % / 0.9578 % ||T1||/||T2|| : 8.4830 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 | 172 | | 0.469586 | | 3 1 | 1 5 | 125 | | 0.302652 | | 3 1 | 2 5 | 126 | | -0.804361 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 26 32 3 3 | 88 142 | (-) 31954 | 0.023541 | | 3 1 1 1 | 26 32 4 3 | 119 142 | (-) 31985 | 0.024436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.198625 Printed all double excitations greater than 0.023414 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 99072 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no. 81 Start vector guessed from diagonal ... selected element no.113 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3580060226 9.7418394297 2 0.3695015831 10.0546495426 3 0.6243635373 16.9897961002 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.893518612211153 @@ 4 2 -112.882023051731821 @@ 4 3 -112.627161097482869 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7861 % Double Excitation Contribution : 4.2139 % ||T1||/||T2|| : 4.7677 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 | 112 | | -0.646017 | | 2 3 | 2 1 | 113 | | -0.226091 | | 3 2 | 1 1 | 81 | | 0.646030 | | 3 2 | 2 1 | 82 | | 0.226096 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.058427 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.058428 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.058428 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.058427 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.195741 Printed all double excitations greater than 0.041056 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0797 % Double Excitation Contribution : 4.9203 % ||T1||/||T2|| : 4.3959 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 | 112 | | 0.645867 | | 2 3 | 2 1 | 113 | | 0.223831 | | 3 2 | 1 1 | 81 | | 0.645853 | | 3 2 | 2 1 | 82 | | 0.223826 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.062297 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.062300 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.068440 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.068437 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.195018 Printed all double excitations greater than 0.044364 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0737 % Double Excitation Contribution : 5.9263 % ||T1||/||T2|| : 3.9842 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 | 112 | | -0.223902 | | 2 3 | 2 1 | 113 | | 0.641423 | | 3 2 | 1 1 | 81 | | -0.223924 | | 3 2 | 2 1 | 82 | | 0.641490 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | -0.078507 | | 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | -0.072925 | | 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.072919 | | 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.078499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.193983 Printed all double excitations greater than 0.048688 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 198002 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no. 81 Start vector guessed from diagonal ... selected element no.113 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3316258781 9.0239991820 2 0.3570479989 9.7157702791 3 0.6227569399 16.9460783602 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.919898756718283 @@ 4 2 -112.894476635894321 @@ 4 3 -112.628767694913606 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8597 % Double Excitation Contribution (+/-): 0.2450 % / 0.8953 % ||T1||/||T2|| : 9.3110 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 | 112 | | 0.651811 | | 2 3 | 2 1 | 113 | | 0.231883 | | 3 2 | 1 1 | 81 | | 0.651824 | | 3 2 | 2 1 | 82 | | 0.231890 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.024109 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.024110 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.027176 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.027176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198856 Printed all double excitations greater than 0.021357 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5883 % Double Excitation Contribution (+/-): 0.2789 % / 1.1328 % ||T1||/||T2|| : 8.3569 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 | 112 | | 0.655732 | | 2 3 | 2 1 | 113 | | 0.228115 | | 3 2 | 1 1 | 81 | | -0.655717 | | 3 2 | 2 1 | 82 | | -0.228113 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.026507 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.026507 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.032719 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.032719 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198583 Printed all double excitations greater than 0.023763 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0906 % Double Excitation Contribution (+/-): 0.5101 % / 1.3993 % ||T1||/||T2|| : 7.1675 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 | 112 | | -0.228575 | | 2 3 | 2 1 | 113 | | 0.654311 | | 3 2 | 1 1 | 81 | | -0.228507 | | 3 2 | 2 1 | 82 | | 0.654124 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.038616 | | 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.035750 | | 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.035763 | | 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.038629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.198081 Printed all double excitations greater than 0.027636 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 337 Number of t2 amplitudes : 118408 Total number of amplitudes in ccsd : 118745 Iter. 1: Coupled cluster RSTAR energy : -113.2515246347824842 Iter. 1: Coupled cluster CCSD energy : -113.2283944436989600 Iter. 2: Coupled cluster CCSD energy : -113.2382390495535560 Iter. 3: Coupled cluster CCSD energy : -113.2409894075819921 Iter. 4: Coupled cluster CCSD energy : -113.2410771027130352 Iter. 5: Coupled cluster CCSD energy : -113.2410997132125203 Iter. 6: Coupled cluster CCSD energy : -113.2410694170655034 Iter. 7: Coupled cluster CCSD energy : -113.2410597867572477 Iter. 8: Coupled cluster CCSD energy : -113.2410579148171905 Iter. 9: Coupled cluster CCSD energy : -113.2410570382413368 Iter. 10: Coupled cluster CCSD energy : -113.2410570569553414 Iter. 11: Coupled cluster CCSD energy : -113.2410569199241195 Iter. 12: Coupled cluster CCSD energy : -113.2410569126096931 CCSD energy converged to within 0.10D-07 is -113.241056912610 Final 2-norm of the CC vector function: 2.50082946D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.7815660841 Total RSTAR energy: -113.2515246348 Total CCSD energy: -113.2410569126 +--------------------------------------------+ ! 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: 118745 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 0.3505962434 9.5402090815 2 0.4659903971 12.6802437349 3 0.5034703430 13.7001249408 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.890460669216694 @@ 1 2 -112.775066515461688 @@ 1 3 -112.737586569641749 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9189 % Double Excitation Contribution : 6.0811 % ||T1||/||T2|| : 3.9299 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 | 276 | | 0.638956 | | 2 2 | 2 1 | 277 | | 0.228764 | | 3 3 | 1 1 | 307 | | -0.638956 | | 3 3 | 2 1 | 308 | | -0.228764 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.082173 | | 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.063960 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.082173 | | 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.063960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.193824 Printed all double excitations greater than 0.049320 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1718 % Double Excitation Contribution : 6.8282 % ||T1||/||T2|| : 3.6939 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.772575 | | 2 2 | 1 1 | 276 | | 0.367856 | | 3 3 | 1 1 | 307 | | 0.367856 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.054163 | | 2 1 2 1 | 1 1 1 5 | 276 221 | 38171 | 0.055404 | | 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.060123 | | 3 1 3 1 | 1 1 1 5 | 307 221 | 47192 | 0.055404 | | 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.060123 | | 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.052918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9416 Printed all single excitations greater than 0.193051 Printed all double excitations greater than 0.052262 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7926 % Double Excitation Contribution : 6.2074 % ||T1||/||T2|| : 3.8871 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.240041 | | 1 1 | 2 5 | 222 | | 0.833941 | | 2 2 | 1 1 | 276 | | -0.251193 | | 3 3 | 1 1 | 307 | | -0.251193 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.059313 | | 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | 0.050498 | | 2 1 2 1 | 2 2 1 5 | 277 222 | 38448 | 0.050621 | | 3 1 3 1 | 2 2 1 5 | 308 222 | 47500 | 0.050621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9436 Printed all single excitations greater than 0.193693 Printed all double excitations greater than 0.049829 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 237153 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 0.2861669571 7.7869990173 2 0.3180522856 8.6546429436 3 0.4497583937 12.2385484534 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.954889955530618 @@ 1 2 -112.923004626963177 @@ 1 3 -112.791298518882456 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9286 % Double Excitation Contribution (+/-): 0.4701 % / 0.6013 % ||T1||/||T2|| : 9.6093 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 | 276 | | 0.645097 | | 2 2 | 2 1 | 277 | | 0.235154 | | 3 3 | 1 1 | 307 | | 0.645097 | | 3 3 | 2 1 | 308 | | 0.235154 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.041783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.198926 Printed all double excitations greater than 0.020701 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7104 % Double Excitation Contribution (+/-): 0.1799 % / 1.1096 % ||T1||/||T2|| : 8.7489 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 | 276 | | -0.649873 | | 2 2 | 2 1 | 277 | | -0.232957 | | 3 3 | 1 1 | 307 | | 0.649873 | | 3 3 | 2 1 | 308 | | 0.232957 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | 0.055837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.198706 Printed all double excitations greater than 0.022712 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4499 % Double Excitation Contribution (+/-): 0.2995 % / 1.2506 % ||T1||/||T2|| : 7.9694 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.948707 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 276 221 | (-) 38171 | 0.029150 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.031235 | | 3 1 3 1 | 1 1 1 5 | 307 221 | (-) 47192 | 0.029150 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.031235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9506 Printed all single excitations greater than 0.198444 Printed all double excitations greater than 0.024901 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 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 0.3056428969 8.3169662987 2 0.4971480191 13.5280857560 3 0.5395204106 14.6810971819 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.935414015704382 @@ 2 2 -112.743908893545594 @@ 2 3 -112.701536502011479 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7050 % Double Excitation Contribution : 5.2950 % ||T1||/||T2|| : 4.2291 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.908112 | | 2 1 | 2 5 | 126 | | 0.272634 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.052720 | | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.065286 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.078202 | | 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.054993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.194633 Printed all double excitations greater than 0.046022 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.7199 % Double Excitation Contribution : 13.2801 % ||T1||/||T2|| : 2.5554 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.844561 | | 2 1 | 2 4 | 95 | | 0.247112 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.207879 | | 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.108740 | | 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | 0.102517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9165 Printed all single excitations greater than 0.186247 Printed all double excitations greater than 0.072884 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6811 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8201 % Double Excitation Contribution : 5.1799 % ||T1||/||T2|| : 4.2785 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 | 156 | | 0.496786 | | 2 1 | 1 5 | 125 | | 0.205815 | | 2 1 | 2 5 | 126 | | -0.780030 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.058859 | | 2 1 1 1 | 26 23 3 4 | 88 188 | 42350 | 0.045938 | | 2 1 1 1 | 17 13 3 5 | 79 233 | 52511 | -0.057507 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.064222 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.194751 Printed all double excitations greater than 0.045519 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 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 0.2254670708 6.1352710891 2 0.4420359423 12.0284098595 3 0.5230117192 14.2318728388 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -113.015589841850982 @@ 2 2 -112.799020970347627 @@ 2 3 -112.718045193360169 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0106 % Double Excitation Contribution (+/-): 0.1737 % / 0.8157 % ||T1||/||T2|| : 10.0036 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.915738 | | 2 1 | 2 5 | 126 | | 0.355074 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.022365 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.026690 | | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.020253 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.022942 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.199008 Printed all double excitations greater than 0.019894 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9054 % Double Excitation Contribution (+/-): 0.3641 % / 1.7305 % ||T1||/||T2|| : 6.8368 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | -0.910302 | | 2 1 | 2 4 | 95 | | -0.334115 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.034901 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.047642 | | 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | -0.036961 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | 0.031360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.197894 Printed all double excitations greater than 0.028945 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3330 % Double Excitation Contribution (+/-): 0.2948 % / 1.3722 % ||T1||/||T2|| : 7.6804 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 | 156 | | 0.523833 | | 2 1 | 1 5 | 125 | | 0.291574 | | 2 1 | 2 5 | 126 | | -0.771870 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.037906 | | 2 1 1 1 | 17 13 3 5 | 79 233 | (-) 52511 | 0.026623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.198326 Printed all double excitations greater than 0.025822 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 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 0.3056428969 8.3169662987 2 0.4971480191 13.5280857560 3 0.5395204106 14.6810971819 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.935414015704367 @@ 3 2 -112.743908893545594 @@ 3 3 -112.701536502011564 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7050 % Double Excitation Contribution : 5.2950 % ||T1||/||T2|| : 4.2291 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.908112 | | 3 1 | 2 5 | 126 | | 0.272634 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.078202 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.065286 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.052720 | | 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.054993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.194633 Printed all double excitations greater than 0.046022 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.7199 % Double Excitation Contribution : 13.2801 % ||T1||/||T2|| : 2.5554 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.844561 | | 3 1 | 2 4 | 95 | | 0.247112 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.108740 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.207879 | | 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | 0.102517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9165 Printed all single excitations greater than 0.186247 Printed all double excitations greater than 0.072884 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6811 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8201 % Double Excitation Contribution : 5.1799 % ||T1||/||T2|| : 4.2785 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 | 172 | | 0.496786 | | 3 1 | 1 5 | 125 | | 0.205815 | | 3 1 | 2 5 | 126 | | -0.780030 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.058859 | | 3 1 1 1 | 26 23 3 4 | 88 188 | 42350 | 0.045938 | | 3 1 1 1 | 16 37 3 5 | 78 257 | 57934 | -0.057507 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.064222 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.194751 Printed all double excitations greater than 0.045519 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 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 0.2254670708 6.1352710891 2 0.4420359423 12.0284098595 3 0.5230117193 14.2318728388 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -113.015589841850868 @@ 3 2 -112.799020970347470 @@ 3 3 -112.718045193359529 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0106 % Double Excitation Contribution (+/-): 0.1737 % / 0.8157 % ||T1||/||T2|| : 10.0036 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.915738 | | 3 1 | 2 5 | 126 | | 0.355074 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.026690 | | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.022365 | | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.020253 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.022942 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.199008 Printed all double excitations greater than 0.019894 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9054 % Double Excitation Contribution (+/-): 0.3641 % / 1.7305 % ||T1||/||T2|| : 6.8368 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | -0.910302 | | 3 1 | 2 4 | 95 | | -0.334115 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.036961 | | 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.047642 | | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.034901 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | 0.031360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.197894 Printed all double excitations greater than 0.028945 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3330 % Double Excitation Contribution (+/-): 0.2948 % / 1.3722 % ||T1||/||T2|| : 7.6804 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 | 172 | | 0.523833 | | 3 1 | 1 5 | 125 | | 0.291574 | | 3 1 | 2 5 | 126 | | -0.771870 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.037906 | | 3 1 1 1 | 16 37 3 5 | 78 257 | (-) 57934 | 0.026623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.198326 Printed all double excitations greater than 0.025822 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 99072 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 0.3453516647 9.3974968352 2 0.3505957705 9.5401962141 3 0.6223352458 16.9346034814 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.895705247926614 @@ 4 2 -112.890461142087673 @@ 4 3 -112.618721666791387 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6177 % Double Excitation Contribution : 5.3823 % ||T1||/||T2|| : 4.1928 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 | 112 | | -0.640103 | | 2 3 | 2 1 | 113 | | -0.228204 | | 3 2 | 1 1 | 81 | | 0.640103 | | 3 2 | 2 1 | 82 | | 0.228204 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.068034 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.068034 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.068034 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.068034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.194543 Printed all double excitations greater than 0.046400 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2972 % Double Excitation Contribution : 7.7028 % ||T1||/||T2|| : 3.4616 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 | 112 | | 0.633419 | | 2 3 | 2 1 | 113 | | 0.226770 | | 3 2 | 1 1 | 81 | | 0.633419 | | 3 2 | 2 1 | 82 | | 0.226770 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.073575 | | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.076419 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.076419 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.086511 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.086511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.192143 Printed all double excitations greater than 0.055508 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2761 % Double Excitation Contribution : 6.7239 % ||T1||/||T2|| : 3.7246 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 | 112 | | -0.229870 | | 2 3 | 2 1 | 113 | | 0.635027 | | 3 2 | 1 1 | 81 | | -0.229880 | | 3 2 | 2 1 | 82 | | 0.635055 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | -0.076986 | | 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | -0.061036 | | 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.061033 | | 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.076983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.193159 Printed all double excitations greater than 0.051861 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 198002 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 0.3180536790 8.6546808597 2 0.3391845894 9.2296821814 3 0.6200748625 16.8730953214 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.923003233570299 @@ 4 2 -112.901872323169499 @@ 4 3 -112.620982050146594 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7104 % Double Excitation Contribution (+/-): 0.1799 % / 1.1097 % ||T1||/||T2|| : 8.7490 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 | 112 | | 0.649859 | | 2 3 | 2 1 | 113 | | 0.232999 | | 3 2 | 1 1 | 81 | | 0.649859 | | 3 2 | 2 1 | 82 | | 0.232999 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.024012 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.024012 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.031829 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.031829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.198706 Printed all double excitations greater than 0.022712 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0467 % Double Excitation Contribution (+/-): 0.1958 % / 1.7575 % ||T1||/||T2|| : 7.0849 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 | 112 | | 0.651829 | | 2 3 | 2 1 | 113 | | 0.230716 | | 3 2 | 1 1 | 81 | | -0.651828 | | 3 2 | 2 1 | 82 | | -0.230716 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.037875 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.041157 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.041156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.198037 Printed all double excitations greater than 0.027952 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0178 % Double Excitation Contribution (+/-): 0.3028 % / 1.6794 % ||T1||/||T2|| : 7.0320 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 | 112 | | -0.229999 | | 2 3 | 2 1 | 113 | | 0.652240 | | 3 2 | 1 1 | 81 | | -0.229947 | | 3 2 | 2 1 | 82 | | 0.652091 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.038401 | | 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.032578 | | 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.032586 | | 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.038410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.198008 Printed all double excitations greater than 0.028158 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 337 Number of t2 amplitudes : 118408 Total number of amplitudes in ccsd : 118745 Iter. 1: Coupled cluster RSTAR energy : -113.2410569126096931 Iter. 1: Coupled cluster CC3 energy : -113.2648901572471374 Iter. 2: Coupled cluster CC3 energy : -113.2630836341210880 Iter. 3: Coupled cluster CC3 energy : -113.2637622110822946 Iter. 4: Coupled cluster CC3 energy : -113.2640416327234334 Iter. 5: Coupled cluster CC3 energy : -113.2640208621858733 Iter. 6: Coupled cluster CC3 energy : -113.2640276593792237 Iter. 7: Coupled cluster CC3 energy : -113.2640296990925322 Iter. 8: Coupled cluster CC3 energy : -113.2640296376329587 Iter. 9: Coupled cluster CC3 energy : -113.2640296018690407 Iter. 10: Coupled cluster CC3 energy : -113.2640296079713949 CC3 energy converged to within 0.10D-07 is -113.264029607971 Final 2-norm of the CC vector function: 7.64427880D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.7815660841 Total RSTAR energy: -113.2410569126 Total CC3 energy: -113.2640296080 +--------------------------------------------+ ! 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: 118745 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= 0.503470 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3501541001 9.5281777515 2 0.4562755639 12.4158896742 3 0.4937137677 13.4346350214 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.913875507836181 @@ 1 2 -112.807754044095788 @@ 1 3 -112.770315840316641 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2364 % Double Excitation Contribution : 7.7636 % ||T1||/||T2|| : 3.4468 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 | 276 | | 0.634137 | | 2 2 | 2 1 | 277 | | 0.223114 | | 3 3 | 1 1 | 307 | | -0.634137 | | 3 3 | 2 1 | 308 | | -0.223114 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.096143 | | 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.075717 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.096143 | | 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.075717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.192080 Printed all double excitations greater than 0.055727 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8194 % Double Excitation Contribution : 9.1806 % ||T1||/||T2|| : 3.1452 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.808289 | | 2 2 | 1 1 | 276 | | 0.316612 | | 3 3 | 1 1 | 307 | | 0.316612 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.066687 | | 2 1 2 1 | 1 1 1 5 | 276 221 | 38171 | 0.067983 | | 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.074800 | | 3 1 3 1 | 1 1 1 5 | 307 221 | 47192 | 0.067983 | | 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.074800 | | 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.062387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9395 Printed all single excitations greater than 0.190598 Printed all double excitations greater than 0.060599 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7030 % Double Excitation Contribution : 8.2970 % ||T1||/||T2|| : 3.3245 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 222 | | 0.854460 | | 2 2 | 1 1 | 276 | | -0.224180 | | 3 3 | 1 1 | 307 | | -0.224180 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.066795 | | 2 1 2 1 | 2 2 1 5 | 277 222 | 38448 | 0.061820 | | 3 1 3 1 | 2 2 1 5 | 308 222 | 47500 | 0.061820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9180 Printed all single excitations greater than 0.191523 Printed all double excitations greater than 0.057609 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= 0.493714 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.350183 9.528951 2 0.456327 12.417302 3 0.493759 13.435862 Converged root to diff. -0.000045 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.770270766047588 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2426 % Double Excitation Contribution : 7.7574 % ||T1||/||T2|| : 3.4483 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 | 276 | | 0.634158 | | 2 2 | 2 1 | 277 | | 0.223130 | | 3 3 | 1 1 | 307 | | -0.634158 | | 3 3 | 2 1 | 308 | | -0.223130 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.096091 | | 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.075674 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.096091 | | 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.075674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.192086 Printed all double excitations greater than 0.055704 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8299 % Double Excitation Contribution : 9.1701 % ||T1||/||T2|| : 3.1472 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.808141 | | 2 2 | 1 1 | 276 | | 0.316867 | | 3 3 | 1 1 | 307 | | 0.316867 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.066620 | | 2 1 2 1 | 1 1 1 5 | 276 221 | 38171 | 0.067938 | | 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.074734 | | 3 1 3 1 | 1 1 1 5 | 307 221 | 47192 | 0.067938 | | 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.074734 | | 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.062292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9395 Printed all single excitations greater than 0.190609 Printed all double excitations greater than 0.060564 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7130 % Double Excitation Contribution : 8.2870 % ||T1||/||T2|| : 3.3267 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 222 | | 0.854452 | | 2 2 | 1 1 | 276 | | -0.224135 | | 3 3 | 1 1 | 307 | | -0.224135 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.066766 | | 2 1 2 1 | 2 2 1 5 | 277 222 | 38448 | 0.061774 | | 3 1 3 1 | 2 2 1 5 | 308 222 | 47500 | 0.061774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9180 Printed all single excitations greater than 0.191534 Printed all double excitations greater than 0.057574 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= 0.456327 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.350285 9.531736 2 0.456517 12.422467 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= 0.456517 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.350285 9.531728 2 0.456517 12.422448 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.807513029538896 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2762 % Double Excitation Contribution : 7.7238 % ||T1||/||T2|| : 3.4565 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 | 276 | | 0.634266 | | 2 2 | 2 1 | 277 | | 0.223222 | | 3 3 | 1 1 | 307 | | -0.634266 | | 3 3 | 2 1 | 308 | | -0.223222 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.095777 | | 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.075415 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.095777 | | 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.075415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.192121 Printed all double excitations greater than 0.055583 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8713 % Double Excitation Contribution : 9.1287 % ||T1||/||T2|| : 3.1551 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.806727 | | 2 2 | 1 1 | 276 | | 0.318776 | | 3 3 | 1 1 | 307 | | 0.318776 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.066323 | | 2 1 2 1 | 1 1 1 5 | 276 221 | 38171 | 0.067672 | | 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.074435 | | 3 1 3 1 | 1 1 1 5 | 307 221 | 47192 | 0.067672 | | 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.074435 | | 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.062184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9394 Printed all single excitations greater than 0.190653 Printed all double excitations greater than 0.060427 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.350285 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.350572 9.539544 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.350572 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.350571 9.539533 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 -112.913458197936322 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3616 % Double Excitation Contribution : 7.6384 % ||T1||/||T2|| : 3.4773 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 | 276 | | 0.634543 | | 2 2 | 2 1 | 277 | | 0.223446 | | 3 3 | 1 1 | 307 | | -0.634543 | | 3 3 | 2 1 | 308 | | -0.223446 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.094995 | | 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.074795 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.094995 | | 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.074795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.192210 Printed all double excitations greater than 0.055275 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 237153 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= 0.449758 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2908352340 7.9140292942 2 0.3208824038 8.7316543768 3 0.4389871298 11.9454474521 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.973194373970458 @@ 1 2 -112.943147204142264 @@ 1 3 -112.825042478175462 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6121 % Double Excitation Contribution (+/-): 0.6806 % / 0.7074 % ||T1||/||T2|| : 8.4291 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 | 276 | | 0.645312 | | 2 2 | 2 1 | 277 | | 0.231097 | | 3 3 | 1 1 | 307 | | 0.645312 | | 3 3 | 2 1 | 308 | | 0.231097 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.053652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.198607 Printed all double excitations greater than 0.023562 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3016 % Double Excitation Contribution (+/-): 0.2094 % / 1.4889 % ||T1||/||T2|| : 7.6079 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 | 276 | | -0.649592 | | 2 2 | 2 1 | 277 | | -0.228796 | | 3 3 | 1 1 | 307 | | 0.649592 | | 3 3 | 2 1 | 308 | | 0.228796 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | 0.069838 | | 3 2 3 2 | 2 1 1 1 | 308 276 | (-) 47554 | 0.027550 | | 3 2 3 2 | 1 2 1 1 | 307 277 | (-) 47248 | 0.027550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.198294 Printed all double excitations greater than 0.026064 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9571 % Double Excitation Contribution (+/-): 0.3823 % / 1.6607 % ||T1||/||T2|| : 6.9245 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.951274 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 276 221 | (-) 38171 | 0.034327 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.037324 | | 3 1 3 1 | 1 1 1 5 | 307 221 | (-) 47192 | 0.034327 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.037324 | | 1 2 2 1 | 1 1 1 5 | 156 125 | (-) 69168 | -0.031550 | | 1 3 3 1 | 1 1 1 5 | 172 125 | (-) 97435 | -0.031550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9550 Printed all single excitations greater than 0.197947 Printed all double excitations greater than 0.028586 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= 0.438987 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.290837 7.914072 2 0.320893 8.731938 3 0.439053 11.947242 Converged root to diff. -0.000066 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.824976520509097 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6136 % Double Excitation Contribution (+/-): 0.6794 % / 0.7070 % ||T1||/||T2|| : 8.4339 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 | 276 | | 0.645316 | | 2 2 | 2 1 | 277 | | 0.231112 | | 3 3 | 1 1 | 307 | | 0.645316 | | 3 3 | 2 1 | 308 | | 0.231112 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.053592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.198609 Printed all double excitations greater than 0.023549 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3035 % Double Excitation Contribution (+/-): 0.2093 % / 1.4872 % ||T1||/||T2|| : 7.6122 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 | 276 | | -0.649596 | | 2 2 | 2 1 | 277 | | -0.228816 | | 3 3 | 1 1 | 307 | | 0.649596 | | 3 3 | 2 1 | 308 | | 0.228816 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | 0.069773 | | 3 2 3 2 | 2 1 1 1 | 308 276 | (-) 47554 | 0.027527 | | 3 2 3 2 | 1 2 1 1 | 307 277 | (-) 47248 | 0.027527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.198296 Printed all double excitations greater than 0.026050 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9585 % Double Excitation Contribution (+/-): 0.3819 % / 1.6595 % ||T1||/||T2|| : 6.9271 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.951281 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 276 221 | (-) 38171 | 0.034322 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.037308 | | 3 1 3 1 | 1 1 1 5 | 307 221 | (-) 47192 | 0.034322 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.037308 | | 1 2 2 1 | 1 1 1 5 | 156 125 | (-) 69168 | -0.031538 | | 1 3 3 1 | 1 1 1 5 | 172 125 | (-) 97435 | -0.031538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9550 Printed all single excitations greater than 0.197948 Printed all double excitations greater than 0.028576 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= 0.320893 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.290825 7.913759 2 0.320997 8.734774 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= 0.320997 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.290825 7.913764 2 0.320997 8.734778 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 -112.943032411015039 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6327 % Double Excitation Contribution (+/-): 0.6637 % / 0.7036 % ||T1||/||T2|| : 8.4934 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 | 276 | | 0.645343 | | 2 2 | 2 1 | 277 | | 0.231292 | | 3 3 | 1 1 | 307 | | 0.645343 | | 3 3 | 2 1 | 308 | | 0.231292 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.052681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.198628 Printed all double excitations greater than 0.023386 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3279 % Double Excitation Contribution (+/-): 0.2082 % / 1.4639 % ||T1||/||T2|| : 7.6685 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 | 276 | | -0.649647 | | 2 2 | 2 1 | 277 | | -0.229005 | | 3 3 | 1 1 | 307 | | 0.649647 | | 3 3 | 2 1 | 308 | | 0.229005 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | 0.068828 | | 3 2 3 2 | 2 1 1 1 | 308 276 | (-) 47554 | 0.027131 | | 3 2 3 2 | 1 2 1 1 | 307 277 | (-) 47248 | 0.027131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.198321 Printed all double excitations greater than 0.025862 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.290825 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.290827 7.913802 Converged root to diff. -0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.973202718624094 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6372 % Double Excitation Contribution (+/-): 0.6602 % / 0.7027 % ||T1||/||T2|| : 8.5075 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 | 276 | | 0.645352 | | 2 2 | 2 1 | 277 | | 0.231322 | | 3 3 | 1 1 | 307 | | 0.645352 | | 3 3 | 2 1 | 308 | | 0.231322 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.052474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.198633 Printed all double excitations greater than 0.023348 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 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= 0.539520 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3009578609 8.1894799848 2 0.4814933609 13.1021008389 3 0.5316526031 14.4670032493 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.963071747040203 @@ 2 2 -112.782536247039388 @@ 2 3 -112.732377004866393 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0032 % Double Excitation Contribution : 6.9968 % ||T1||/||T2|| : 3.6458 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.906040 | | 2 1 | 2 5 | 126 | | 0.257227 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.066513 | | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.082034 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.094840 | | 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.060463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.192876 Printed all double excitations greater than 0.052903 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.6762 % Double Excitation Contribution : 24.3238 % ||T1||/||T2|| : 1.7639 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.783326 | | 2 1 | 2 4 | 95 | | 0.235776 | | 2 1 | 2 5 | 126 | | -0.204361 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.294611 | | 2 1 1 1 | 29 22 1 4 | 29 187 | 42065 | 0.103350 | | 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.155203 | | 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | 0.158134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9260 Printed all single excitations greater than 0.173984 Printed all double excitations greater than 0.098638 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9761 % Double Excitation Contribution : 7.0239 % ||T1||/||T2|| : 3.6383 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 | 156 | | 0.242786 | | 2 1 | 1 4 | 94 | | -0.218298 | | 2 1 | 1 5 | 125 | | 0.213233 | | 2 1 | 2 5 | 126 | | -0.866619 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.062810 | | 2 1 1 1 | 26 23 3 4 | 88 188 | 42350 | 0.054217 | | 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.066357 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.087926 | | 1 1 2 1 | 15 23 1 4 | 170 188 | 42432 | -0.056049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.192848 Printed all double excitations greater than 0.053005 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= 0.531653 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.300997 8.190537 2 0.481557 13.103819 3 0.531694 14.468139 Converged root to diff. -0.000042 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.732335266297667 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0074 % Double Excitation Contribution : 6.9926 % ||T1||/||T2|| : 3.6470 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.906033 | | 2 1 | 2 5 | 126 | | 0.257272 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.066467 | | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.082016 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.094791 | | 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.060448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.192881 Printed all double excitations greater than 0.052887 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.7136 % Double Excitation Contribution : 24.2864 % ||T1||/||T2|| : 1.7657 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.783530 | | 2 1 | 2 4 | 95 | | 0.235816 | | 2 1 | 2 5 | 126 | | -0.204277 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.294391 | | 2 1 1 1 | 29 22 1 4 | 29 187 | 42065 | 0.103275 | | 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.155046 | | 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | 0.158039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9261 Printed all single excitations greater than 0.174027 Printed all double excitations greater than 0.098562 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9819 % Double Excitation Contribution : 7.0181 % ||T1||/||T2|| : 3.6399 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 | 156 | | 0.242814 | | 2 1 | 1 4 | 94 | | -0.218279 | | 2 1 | 1 5 | 125 | | 0.213238 | | 2 1 | 2 5 | 126 | | -0.866652 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.062780 | | 2 1 1 1 | 26 23 3 4 | 88 188 | 42350 | 0.054208 | | 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.066330 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.087893 | | 1 1 2 1 | 15 23 1 4 | 170 188 | 42432 | -0.056026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.192854 Printed all double excitations greater than 0.052984 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= 0.481557 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.301234 8.196993 2 0.481954 13.114626 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= 0.481954 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.301232 8.196949 2 0.481951 13.114553 Converged root to diff. 0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.782078655110709 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0412 % Double Excitation Contribution : 6.9588 % ||T1||/||T2|| : 3.6565 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.906048 | | 2 1 | 2 5 | 126 | | 0.257539 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.066109 | | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.081777 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.094421 | | 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.060362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.192916 Printed all double excitations greater than 0.052759 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.9727 % Double Excitation Contribution : 24.0273 % ||T1||/||T2|| : 1.7782 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.784944 | | 2 1 | 2 4 | 95 | | 0.236049 | | 2 1 | 2 5 | 126 | | -0.203775 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.292819 | | 2 1 1 1 | 29 22 1 4 | 29 187 | 42065 | 0.102740 | | 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.153952 | | 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | 0.157198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9263 Printed all single excitations greater than 0.174325 Printed all double excitations greater than 0.098035 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.301232 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.302020 8.218384 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.302020 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.302017 8.218308 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 -112.962012332746980 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2183 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1495 % Double Excitation Contribution : 6.8505 % ||T1||/||T2|| : 3.6875 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.906065 | | 2 1 | 2 5 | 126 | | 0.258536 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.065000 | | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.081046 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.093241 | | 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.060076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.193028 Printed all double excitations greater than 0.052347 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 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= 0.523012 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2221290735 6.0444395633 2 0.4377112692 11.9107295187 3 0.5137929758 13.9810180677 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -113.041900534468681 @@ 2 2 -112.826318338790728 @@ 2 3 -112.750236632213415 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6757 % Double Excitation Contribution (+/-): 0.2297 % / 1.0946 % ||T1||/||T2|| : 8.6321 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.918188 | | 2 1 | 2 5 | 126 | | 0.345337 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.027556 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.035285 | | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.023849 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.031258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.198671 Printed all double excitations greater than 0.023015 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0778 % Double Excitation Contribution (+/-): 0.6800 % / 3.2422 % ||T1||/||T2|| : 4.9493 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | -0.901118 | | 2 1 | 2 4 | 95 | | -0.330445 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.051862 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.076559 | | 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | -0.053156 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | 0.057062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.196039 Printed all double excitations greater than 0.039609 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9810 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8826 % Double Excitation Contribution (+/-): 0.4158 % / 2.7016 % ||T1||/||T2|| : 5.5747 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 | 156 | | 0.302844 | | 2 1 | 1 5 | 125 | | 0.325255 | | 2 1 | 2 5 | 126 | | -0.863818 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.062008 | | 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.068151 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | 0.035545 | | 4 1 1 3 | 3 9 2 1 | 19 180 | (-) 101599 | 0.043310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.196858 Printed all double excitations greater than 0.035313 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= 0.513793 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222164 6.045396 2 0.437732 11.911291 3 0.513845 13.982425 Converged root to diff. -0.000052 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.750184927155061 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6758 % Double Excitation Contribution (+/-): 0.2296 % / 1.0946 % ||T1||/||T2|| : 8.6324 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.918181 | | 2 1 | 2 5 | 126 | | 0.345364 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.027547 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.035288 | | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.023849 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.031260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.198671 Printed all double excitations greater than 0.023015 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0870 % Double Excitation Contribution (+/-): 0.6781 % / 3.2349 % ||T1||/||T2|| : 4.9554 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | -0.901171 | | 2 1 | 2 4 | 95 | | -0.330468 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.051740 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.076462 | | 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | -0.053053 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | 0.057020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.196048 Printed all double excitations greater than 0.039563 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9824 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8847 % Double Excitation Contribution (+/-): 0.4155 % / 2.6999 % ||T1||/||T2|| : 5.5767 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 | 156 | | 0.302885 | | 2 1 | 1 5 | 125 | | 0.325285 | | 2 1 | 2 5 | 126 | | -0.863803 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.061992 | | 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.068127 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | 0.035534 | | 4 1 1 3 | 3 9 2 1 | 19 180 | (-) 101599 | 0.043294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.196860 Printed all double excitations greater than 0.035301 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= 0.437732 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222534 6.055461 2 0.437936 11.916842 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= 0.437936 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222533 6.055442 2 0.437937 11.916874 Converged root to diff. -0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.826092534104333 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6851 % Double Excitation Contribution (+/-): 0.2282 % / 1.0867 % ||T1||/||T2|| : 8.6633 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.918117 | | 2 1 | 2 5 | 126 | | 0.345670 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.027387 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.035087 | | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.023747 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.031029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.198681 Printed all double excitations greater than 0.022934 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1765 % Double Excitation Contribution (+/-): 0.6603 % / 3.1632 % ||T1||/||T2|| : 5.0154 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | -0.901709 | | 2 1 | 2 4 | 95 | | -0.330566 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.050869 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.075277 | | 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | -0.052236 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | 0.056167 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.196139 Printed all double excitations greater than 0.039107 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.222533 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223440 6.080100 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.223440 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223437 6.080033 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -113.040592504165318 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7066 % Double Excitation Contribution (+/-): 0.2249 % / 1.0686 % ||T1||/||T2|| : 8.7357 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.917956 | | 2 1 | 2 5 | 126 | | 0.346412 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.027005 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.034656 | | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.023516 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.030495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.198702 Printed all double excitations greater than 0.022746 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 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= 0.539520 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3009578609 8.1894799848 2 0.4814933609 13.1021008389 3 0.5316526031 14.4670032493 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.963071747040203 @@ 3 2 -112.782536247039388 @@ 3 3 -112.732377004866265 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0032 % Double Excitation Contribution : 6.9968 % ||T1||/||T2|| : 3.6458 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.906040 | | 3 1 | 2 5 | 126 | | 0.257227 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.094840 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.082034 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.066513 | | 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.060463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.192876 Printed all double excitations greater than 0.052903 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.6762 % Double Excitation Contribution : 24.3238 % ||T1||/||T2|| : 1.7639 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.783326 | | 3 1 | 2 4 | 95 | | 0.235776 | | 3 1 | 2 5 | 126 | | -0.204361 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.155203 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.294611 | | 3 1 1 1 | 29 22 2 4 | 60 187 | 42096 | 0.103350 | | 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | 0.158134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9260 Printed all single excitations greater than 0.173984 Printed all double excitations greater than 0.098638 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9761 % Double Excitation Contribution : 7.0239 % ||T1||/||T2|| : 3.6383 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 | 172 | | 0.242786 | | 3 1 | 1 4 | 94 | | -0.218298 | | 3 1 | 1 5 | 125 | | 0.213233 | | 3 1 | 2 5 | 126 | | -0.866619 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.062810 | | 3 1 1 1 | 26 23 3 4 | 88 188 | 42350 | 0.054217 | | 3 1 1 1 | 15 23 5 4 | 139 188 | 42401 | -0.056049 | | 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.066357 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.087926 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.192848 Printed all double excitations greater than 0.053005 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= 0.531653 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.300997 8.190537 2 0.481557 13.103819 3 0.531694 14.468139 Converged root to diff. -0.000042 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.732335266297525 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0074 % Double Excitation Contribution : 6.9926 % ||T1||/||T2|| : 3.6470 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.906033 | | 3 1 | 2 5 | 126 | | 0.257272 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.094791 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.082016 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.066467 | | 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.060448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.192881 Printed all double excitations greater than 0.052887 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.7136 % Double Excitation Contribution : 24.2864 % ||T1||/||T2|| : 1.7657 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.783530 | | 3 1 | 2 4 | 95 | | 0.235816 | | 3 1 | 2 5 | 126 | | -0.204277 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.155046 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.294391 | | 3 1 1 1 | 29 22 2 4 | 60 187 | 42096 | 0.103275 | | 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | 0.158039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9261 Printed all single excitations greater than 0.174027 Printed all double excitations greater than 0.098562 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9819 % Double Excitation Contribution : 7.0181 % ||T1||/||T2|| : 3.6399 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 | 172 | | 0.242814 | | 3 1 | 1 4 | 94 | | -0.218279 | | 3 1 | 1 5 | 125 | | 0.213238 | | 3 1 | 2 5 | 126 | | -0.866652 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.062780 | | 3 1 1 1 | 26 23 3 4 | 88 188 | 42350 | 0.054208 | | 3 1 1 1 | 15 23 5 4 | 139 188 | 42401 | -0.056026 | | 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.066330 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.087893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.192854 Printed all double excitations greater than 0.052984 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= 0.481557 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.301234 8.196993 2 0.481954 13.114626 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= 0.481954 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.301232 8.196949 2 0.481951 13.114553 Converged root to diff. 0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.782078655110709 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0412 % Double Excitation Contribution : 6.9588 % ||T1||/||T2|| : 3.6565 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.906048 | | 3 1 | 2 5 | 126 | | 0.257539 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.094421 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.081777 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.066109 | | 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.060362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.192916 Printed all double excitations greater than 0.052759 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.9727 % Double Excitation Contribution : 24.0273 % ||T1||/||T2|| : 1.7782 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.784944 | | 3 1 | 2 4 | 95 | | 0.236049 | | 3 1 | 2 5 | 126 | | -0.203775 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.153952 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.292819 | | 3 1 1 1 | 29 22 2 4 | 60 187 | 42096 | 0.102740 | | 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | 0.157198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9263 Printed all single excitations greater than 0.174325 Printed all double excitations greater than 0.098035 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.301232 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.302020 8.218384 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.302020 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.302017 8.218308 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 -112.962012332746994 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2183 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1495 % Double Excitation Contribution : 6.8505 % ||T1||/||T2|| : 3.6875 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.906065 | | 3 1 | 2 5 | 126 | | 0.258536 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.093241 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.081046 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.065000 | | 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.060076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.193028 Printed all double excitations greater than 0.052347 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 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= 0.523012 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2221290735 6.0444395633 2 0.4377112692 11.9107295187 3 0.5137929758 13.9810180677 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -113.041900534468695 @@ 3 2 -112.826318338790742 @@ 3 3 -112.750236632213301 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6757 % Double Excitation Contribution (+/-): 0.2297 % / 1.0946 % ||T1||/||T2|| : 8.6321 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.918188 | | 3 1 | 2 5 | 126 | | 0.345337 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.035285 | | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.027556 | | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.023849 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.031258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.198671 Printed all double excitations greater than 0.023015 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0778 % Double Excitation Contribution (+/-): 0.6800 % / 3.2422 % ||T1||/||T2|| : 4.9493 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | -0.901118 | | 3 1 | 2 4 | 95 | | -0.330445 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.053156 | | 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.076559 | | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.051862 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | 0.057062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.196039 Printed all double excitations greater than 0.039609 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9810 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8826 % Double Excitation Contribution (+/-): 0.4158 % / 2.7016 % ||T1||/||T2|| : 5.5747 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 | 172 | | 0.302844 | | 3 1 | 1 5 | 125 | | 0.325255 | | 3 1 | 2 5 | 126 | | -0.863818 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.062008 | | 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.068151 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | 0.035545 | | 2 2 3 1 | 2 6 1 5 | 113 130 | (-) 94593 | 0.043310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.196858 Printed all double excitations greater than 0.035313 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= 0.513793 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222164 6.045396 2 0.437732 11.911291 3 0.513845 13.982425 Converged root to diff. -0.000052 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.750184927154933 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6758 % Double Excitation Contribution (+/-): 0.2296 % / 1.0946 % ||T1||/||T2|| : 8.6324 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.918181 | | 3 1 | 2 5 | 126 | | 0.345364 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.035288 | | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.027547 | | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.023849 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.031260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.198671 Printed all double excitations greater than 0.023015 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0870 % Double Excitation Contribution (+/-): 0.6781 % / 3.2349 % ||T1||/||T2|| : 4.9554 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | -0.901171 | | 3 1 | 2 4 | 95 | | -0.330468 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.053053 | | 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.076462 | | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.051740 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | 0.057020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.196048 Printed all double excitations greater than 0.039563 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9824 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8847 % Double Excitation Contribution (+/-): 0.4155 % / 2.6999 % ||T1||/||T2|| : 5.5767 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 | 172 | | 0.302885 | | 3 1 | 1 5 | 125 | | 0.325285 | | 3 1 | 2 5 | 126 | | -0.863803 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.061992 | | 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.068127 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | 0.035534 | | 2 2 3 1 | 2 6 1 5 | 113 130 | (-) 94593 | 0.043294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.196860 Printed all double excitations greater than 0.035301 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= 0.437732 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222534 6.055461 2 0.437936 11.916842 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= 0.437936 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222533 6.055442 2 0.437937 11.916874 Converged root to diff. -0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.826092534104333 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6851 % Double Excitation Contribution (+/-): 0.2282 % / 1.0867 % ||T1||/||T2|| : 8.6633 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.918117 | | 3 1 | 2 5 | 126 | | 0.345670 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.035087 | | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.027387 | | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.023747 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.031029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.198681 Printed all double excitations greater than 0.022934 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1765 % Double Excitation Contribution (+/-): 0.6603 % / 3.1632 % ||T1||/||T2|| : 5.0154 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | -0.901709 | | 3 1 | 2 4 | 95 | | -0.330566 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.052236 | | 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.075277 | | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.050869 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | 0.056167 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.196139 Printed all double excitations greater than 0.039107 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.222533 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223440 6.080100 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.223440 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223437 6.080033 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -113.040592504165318 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7066 % Double Excitation Contribution (+/-): 0.2249 % / 1.0686 % ||T1||/||T2|| : 8.7357 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.917956 | | 3 1 | 2 5 | 126 | | 0.346412 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.034656 | | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.027005 | | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.023516 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.030495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.198702 Printed all double excitations greater than 0.022746 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 99072 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= 0.622335 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3452067609 9.3935538024 2 0.3498038297 9.5186464075 3 0.6101315499 16.6025240234 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.918822847082780 @@ 4 2 -112.914225778292504 @@ 4 3 -112.653898058054068 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6740 % Double Excitation Contribution : 7.3260 % ||T1||/||T2|| : 3.5567 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 | 112 | | -0.634251 | | 2 3 | 2 1 | 113 | | -0.222892 | | 3 2 | 1 1 | 81 | | 0.634251 | | 3 2 | 2 1 | 82 | | 0.222892 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.085139 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.085139 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.085139 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.085139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.192535 Printed all double excitations greater than 0.054133 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8612 % Double Excitation Contribution : 10.1388 % ||T1||/||T2|| : 2.9771 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 | 112 | | 0.625944 | | 2 3 | 2 1 | 113 | | 0.220056 | | 3 2 | 1 1 | 81 | | 0.625944 | | 3 2 | 2 1 | 82 | | 0.220056 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.094316 | | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.090015 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.090015 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.101926 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.101926 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.189590 Printed all double excitations greater than 0.063683 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.6025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.3670 % Double Excitation Contribution : 93.6330 % ||T1||/||T2|| : 0.2608 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 | 112 | | 0.080149 | | 3 2 | 1 1 | 81 | | 0.080148 | | 4 1 | 1 5 | 65 | | 0.208761 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 125 94 | 21143 | 0.199079 | | 3 2 1 1 | 1 1 4 5 | 94 125 | 28118 | 0.199079 | | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.777171 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.285906 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.285905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9504 Printed all single excitations greater than 0.050466 Printed all double excitations greater than 0.193528 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= 0.610132 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.345233 9.394264 2 0.349841 9.519668 3 0.610524 16.613209 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= 0.610524 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.345232 9.394240 2 0.349840 9.519636 3 0.610512 16.612867 Converged root to diff. 0.000013 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.653517968730441 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6870 % Double Excitation Contribution : 7.3130 % ||T1||/||T2|| : 3.5601 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 | 112 | | -0.634285 | | 2 3 | 2 1 | 113 | | -0.222949 | | 3 2 | 1 1 | 81 | | 0.634285 | | 3 2 | 2 1 | 82 | | 0.222949 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.085020 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.085020 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.085020 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.085020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.192548 Printed all double excitations greater than 0.054085 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8772 % Double Excitation Contribution : 10.1228 % ||T1||/||T2|| : 2.9797 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 | 112 | | 0.625998 | | 2 3 | 2 1 | 113 | | 0.220093 | | 3 2 | 1 1 | 81 | | 0.625998 | | 3 2 | 2 1 | 82 | | 0.220093 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.094183 | | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.089925 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.089925 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.101817 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.101817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.189607 Printed all double excitations greater than 0.063633 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.6129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.4614 % Double Excitation Contribution : 93.5386 % ||T1||/||T2|| : 0.2628 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 | 112 | | 0.081002 | | 3 2 | 1 1 | 81 | | 0.081003 | | 4 1 | 1 5 | 65 | | 0.209383 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 125 94 | 21143 | 0.198822 | | 3 2 1 1 | 1 1 4 5 | 94 125 | 28118 | 0.198822 | | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.776638 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.286009 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.286009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9502 Printed all single excitations greater than 0.050838 Printed all double excitations greater than 0.193431 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= 0.349840 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.345772 9.408939 2 0.350572 9.539548 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= 0.350572 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.345771 9.408901 2 0.350570 9.539499 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 -112.913459454753749 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9368 % Double Excitation Contribution : 7.0632 % ||T1||/||T2|| : 3.6274 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 | 112 | | -0.635113 | | 2 3 | 2 1 | 113 | | -0.223501 | | 3 2 | 1 1 | 81 | | 0.635113 | | 3 2 | 2 1 | 82 | | 0.223501 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.082756 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.082756 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.082756 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.082756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.192807 Printed all double excitations greater than 0.053153 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1940 % Double Excitation Contribution : 9.8060 % ||T1||/||T2|| : 3.0328 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 | 112 | | 0.627054 | | 2 3 | 2 1 | 113 | | 0.220802 | | 3 2 | 1 1 | 81 | | 0.627054 | | 3 2 | 2 1 | 82 | | 0.220802 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.091609 | | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.088086 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.088086 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.099678 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.099678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.189941 Printed all double excitations greater than 0.062629 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.345771 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.345780 9.409150 Converged root to diff. -0.000009 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.918249708523959 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4091 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9368 % Double Excitation Contribution : 7.0632 % ||T1||/||T2|| : 3.6274 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 | 112 | | -0.635113 | | 2 3 | 2 1 | 113 | | -0.223501 | | 3 2 | 1 1 | 81 | | 0.635113 | | 3 2 | 2 1 | 82 | | 0.223501 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.082756 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.082756 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.082756 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.082756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.192807 Printed all double excitations greater than 0.053153 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 198002 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= 0.620075 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3207375198 8.7277118830 2 0.3387705369 9.2184152392 3 0.5714132100 15.5489443995 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.943292088127066 @@ 4 2 -112.925259071048487 @@ 4 3 -112.692616397988431 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2604 % Double Excitation Contribution (+/-): 0.2112 % / 1.5285 % ||T1||/||T2|| : 7.5156 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 | 112 | | 0.649484 | | 2 3 | 2 1 | 113 | | 0.228540 | | 3 2 | 1 1 | 81 | | 0.649484 | | 3 2 | 2 1 | 82 | | 0.228540 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.030675 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.030675 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.040745 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.040745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198253 Printed all double excitations greater than 0.026379 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2184 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3472 % Double Excitation Contribution (+/-): 0.2395 % / 2.4133 % ||T1||/||T2|| : 6.0578 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 | 112 | | 0.650533 | | 2 3 | 2 1 | 113 | | 0.225646 | | 3 2 | 1 1 | 81 | | -0.650533 | | 3 2 | 2 1 | 82 | | -0.225646 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.050339 | | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.033462 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.033462 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.050004 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.050004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.197329 Printed all double excitations greater than 0.032575 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.2190 % Double Excitation Contribution (+/-): 7.7923 % / 88.9887 % ||T1||/||T2|| : 0.1824 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 | 112 | | 0.116054 | | 2 3 | 2 1 | 113 | | 0.042652 | | 3 2 | 1 1 | 81 | | -0.116054 | | 3 2 | 2 1 | 82 | | -0.042652 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 125 94 | (-) 21143 | 0.209321 | | 3 2 1 1 | 1 1 4 5 | 94 125 | (+) 28118 | -0.223766 | | 3 2 1 1 | 1 1 4 5 | 94 125 | (-) 28118 | 0.209322 | | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.729759 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.286524 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.286524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9301 Printed all single excitations greater than 0.035883 Printed all double excitations greater than 0.196755 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= 0.571413 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.320776 8.728761 2 0.338899 9.221900 3 0.573130 15.595656 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= 0.573130 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.320779 8.728849 2 0.338900 9.221949 3 0.573070 15.594037 Converged root to diff. 0.000060 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.690959275545353 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2729 % Double Excitation Contribution (+/-): 0.2106 % / 1.5164 % ||T1||/||T2|| : 7.5433 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 | 112 | | 0.649513 | | 2 3 | 2 1 | 113 | | 0.228631 | | 3 2 | 1 1 | 81 | | 0.649513 | | 3 2 | 2 1 | 82 | | 0.228631 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.030448 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.030448 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.040490 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.040490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198265 Printed all double excitations greater than 0.026284 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3669 % Double Excitation Contribution (+/-): 0.2386 % / 2.3945 % ||T1||/||T2|| : 6.0810 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 | 112 | | 0.650588 | | 2 3 | 2 1 | 113 | | 0.225748 | | 3 2 | 1 1 | 81 | | -0.650588 | | 3 2 | 2 1 | 82 | | -0.225748 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.050009 | | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.033260 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.033260 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.049745 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.049745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.197349 Printed all double excitations greater than 0.032454 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5940 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.1742 % Double Excitation Contribution (+/-): 7.7748 % / 89.0510 % ||T1||/||T2|| : 0.1811 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 | 112 | | 0.115436 | | 2 3 | 2 1 | 113 | | 0.041694 | | 3 2 | 1 1 | 81 | | -0.115436 | | 3 2 | 2 1 | 82 | | -0.041694 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 125 94 | (-) 21143 | 0.208675 | | 3 2 1 1 | 1 1 4 5 | 94 125 | (+) 28118 | -0.223492 | | 3 2 1 1 | 1 1 4 5 | 94 125 | (-) 28118 | 0.208675 | | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.730102 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.287037 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.287037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9301 Printed all single excitations greater than 0.035632 Printed all double excitations greater than 0.196800 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= 0.338900 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.320982 8.734377 2 0.339471 9.237482 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= 0.339471 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.320983 8.734399 2 0.339472 9.237497 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 -112.924557834497662 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3245 % Double Excitation Contribution (+/-): 0.2084 % / 1.4671 % ||T1||/||T2|| : 7.6606 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 | 112 | | 0.649639 | | 2 3 | 2 1 | 113 | | 0.228982 | | 3 2 | 1 1 | 81 | | 0.649639 | | 3 2 | 2 1 | 82 | | 0.228982 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.029523 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.029523 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.039433 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.039433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.198317 Printed all double excitations greater than 0.025888 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4486 % Double Excitation Contribution (+/-): 0.2353 % / 2.3161 % ||T1||/||T2|| : 6.1801 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 | 112 | | 0.650811 | | 2 3 | 2 1 | 113 | | 0.226171 | | 3 2 | 1 1 | 81 | | -0.650811 | | 3 2 | 2 1 | 82 | | -0.226171 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.048641 | | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.032434 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.032434 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.048639 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.048639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.197432 Printed all double excitations greater than 0.031946 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.320983 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.321001 8.734874 Converged root to diff. -0.000017 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.943028896426796 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3273 % Double Excitation Contribution (+/-): 0.2081 % / 1.4645 % ||T1||/||T2|| : 7.6671 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 | 112 | | 0.649648 | | 2 3 | 2 1 | 113 | | 0.228997 | | 3 2 | 1 1 | 81 | | 0.649648 | | 3 2 | 2 1 | 82 | | 0.228997 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.029478 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.029478 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.039384 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.039384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.198320 Printed all double excitations greater than 0.025866 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -112.7815660841 Total MP2 energy: -113.2414711391 Total CC2 energy: -113.2515246348 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3695018 | 10.05466 | 81096.281 | 96.05 | | ^1A1 | 2 | 0.4599008 | 12.51454 | 100936.562 | 94.55 | | ^1A1 | 3 | 0.4991205 | 13.58176 | 109544.279 | 95.26 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3014919 | 8.20401 | 66169.832 | 99.00 | | ^3A1 | 2 | 0.3316265 | 9.02402 | 72783.612 | 98.86 | | ^3A1 | 3 | 0.4468870 | 12.16041 | 98080.357 | 98.73 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3073967 | 8.36469 | 67465.785 | 95.85 | | ^1B1 | 2 | 0.5002481 | 13.61244 | 109791.769 | 92.31 | | ^1B1 | 3 | 0.5371039 | 14.61534 | 117880.671 | 95.88 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2287126 | 6.22359 | 50196.603 | 99.23 | | ^3B1 | 2 | 0.4403114 | 11.98148 | 96637.192 | 97.95 | | ^3B1 | 3 | 0.5226037 | 14.22077 | 114698.254 | 98.63 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3073967 | 8.36469 | 67465.785 | 95.85 | | ^1B2 | 2 | 0.5002481 | 13.61244 | 109791.769 | 92.31 | | ^1B2 | 3 | 0.5371039 | 14.61534 | 117880.671 | 95.88 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2287126 | 6.22359 | 50196.603 | 99.23 | | ^3B2 | 2 | 0.4403115 | 11.98148 | 96637.193 | 97.95 | | ^3B2 | 3 | 0.5226037 | 14.22077 | 114698.254 | 98.63 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3580060 | 9.74184 | 78573.239 | 95.79 | | ^1A2 | 2 | 0.3695016 | 10.05465 | 81096.223 | 95.08 | | ^1A2 | 3 | 0.6243635 | 16.98980 | 137031.956 | 94.07 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3316259 | 9.02400 | 72783.467 | 98.86 | | ^3A2 | 2 | 0.3570480 | 9.71577 | 78362.977 | 98.59 | | ^3A2 | 3 | 0.6227569 | 16.94608 | 136679.349 | 98.09 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.8820227863 2 ^1A1 -112.7916238142 3 ^1A1 -112.7524041705 1 ^3A1 -112.9500326933 2 ^3A1 -112.9198980961 3 ^3A1 -112.8046376414 1 ^1B1 -112.9441278992 2 ^1B1 -112.7512765223 3 ^1B1 -112.7144207716 1 ^3B1 -113.0228120818 2 ^3B1 -112.8112131851 3 ^3B1 -112.7289209306 1 ^1B2 -112.9441278992 2 ^1B2 -112.7512765223 3 ^1B2 -112.7144207716 1 ^3B2 -113.0228120818 2 ^3B2 -112.8112131832 3 ^3B2 -112.7289209305 1 ^1A2 -112.8935186122 2 ^1A2 -112.8820230517 3 ^1A2 -112.6271610975 1 ^3A2 -112.9198987567 2 ^3A2 -112.8944766359 3 ^3A2 -112.6287676949 Total SCF energy: -112.7815660841 Total RSTAR energy: -113.2515246348 Total CCSD energy: -113.2410569126 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3505962 | 9.54021 | 76946.981 | 93.92 | | ^1A1 | 2 | 0.4659904 | 12.68024 | 102273.070 | 93.17 | | ^1A1 | 3 | 0.5034703 | 13.70012 | 110498.967 | 93.79 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2861670 | 7.78700 | 62806.387 | 98.93 | | ^3A1 | 2 | 0.3180523 | 8.65464 | 69804.408 | 98.71 | | ^3A1 | 3 | 0.4497584 | 12.23855 | 98710.557 | 98.45 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3056429 | 8.31697 | 67080.862 | 94.70 | | ^1B1 | 2 | 0.4971480 | 13.52809 | 109111.377 | 86.72 | | ^1B1 | 3 | 0.5395204 | 14.68110 | 118411.042 | 94.82 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2254671 | 6.13527 | 49484.302 | 99.01 | | ^3B1 | 2 | 0.4420359 | 12.02841 | 97015.675 | 97.91 | | ^3B1 | 3 | 0.5230117 | 14.23187 | 114787.803 | 98.33 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3056429 | 8.31697 | 67080.862 | 94.70 | | ^1B2 | 2 | 0.4971480 | 13.52809 | 109111.377 | 86.72 | | ^1B2 | 3 | 0.5395204 | 14.68110 | 118411.042 | 94.82 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2254671 | 6.13527 | 49484.302 | 99.01 | | ^3B2 | 2 | 0.4420359 | 12.02841 | 97015.675 | 97.91 | | ^3B2 | 3 | 0.5230117 | 14.23187 | 114787.803 | 98.33 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3453517 | 9.39750 | 75795.929 | 94.62 | | ^1A2 | 2 | 0.3505958 | 9.54020 | 76946.877 | 92.30 | | ^1A2 | 3 | 0.6223352 | 16.93460 | 136586.797 | 93.28 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3180537 | 8.65468 | 69804.713 | 98.71 | | ^3A2 | 2 | 0.3391846 | 9.22968 | 74442.412 | 98.05 | | ^3A2 | 3 | 0.6200749 | 16.87310 | 136090.701 | 98.02 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.8904606692 2 ^1A1 -112.7750665155 3 ^1A1 -112.7375865696 1 ^3A1 -112.9548899555 2 ^3A1 -112.9230046270 3 ^3A1 -112.7912985189 1 ^1B1 -112.9354140157 2 ^1B1 -112.7439088935 3 ^1B1 -112.7015365020 1 ^3B1 -113.0155898419 2 ^3B1 -112.7990209703 3 ^3B1 -112.7180451934 1 ^1B2 -112.9354140157 2 ^1B2 -112.7439088935 3 ^1B2 -112.7015365020 1 ^3B2 -113.0155898419 2 ^3B2 -112.7990209703 3 ^3B2 -112.7180451934 1 ^1A2 -112.8957052479 2 ^1A2 -112.8904611421 3 ^1A2 -112.6187216668 1 ^3A2 -112.9230032336 2 ^3A2 -112.9018723232 3 ^3A2 -112.6209820501 Total SCF energy: -112.7815660841 Total RSTAR energy: -113.2410569126 Total CC3 energy: -113.2640296080 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3505714 | 9.53953 | 76941.530 | 92.36 | | ^1A1 | 2 | 0.4565166 | 12.42245 | 100193.807 | 90.87 | | ^1A1 | 3 | 0.4937588 | 13.43586 | 108367.539 | 91.71 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2908269 | 7.91380 | 63829.124 | 98.64 | | ^3A1 | 2 | 0.3209972 | 8.73478 | 70450.741 | 98.33 | | ^3A1 | 3 | 0.4390531 | 11.94724 | 96361.014 | 97.96 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3020173 | 8.21831 | 66285.130 | 93.15 | | ^1B1 | 2 | 0.4819510 | 13.11455 | 105776.007 | 75.97 | | ^1B1 | 3 | 0.5316943 | 14.46814 | 116693.419 | 92.98 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2234371 | 6.08003 | 49038.776 | 98.71 | | ^3B1 | 2 | 0.4379371 | 11.91687 | 96116.077 | 96.18 | | ^3B1 | 3 | 0.5138447 | 13.98243 | 112775.871 | 96.88 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3020173 | 8.21831 | 66285.130 | 93.15 | | ^1B2 | 2 | 0.4819510 | 13.11455 | 105776.007 | 75.97 | | ^1B2 | 3 | 0.5316943 | 14.46814 | 116693.419 | 92.98 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2234371 | 6.08003 | 49038.776 | 98.71 | | ^3B2 | 2 | 0.4379371 | 11.91687 | 96116.077 | 96.18 | | ^3B2 | 3 | 0.5138447 | 13.98243 | 112775.871 | 96.88 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3457799 | 9.40915 | 75889.915 | 92.94 | | ^1A2 | 2 | 0.3505702 | 9.53950 | 76941.254 | 90.19 | | ^1A2 | 3 | 0.6105116 | 16.61287 | 133991.816 | 6.46 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3210007 | 8.73487 | 70451.512 | 98.33 | | ^3A2 | 2 | 0.3394718 | 9.23750 | 74505.442 | 97.45 | | ^3A2 | 3 | 0.5730703 | 15.59404 | 125774.399 | 3.17 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.9134581979 2 ^1A1 -112.8075130295 3 ^1A1 -112.7702707660 1 ^3A1 -112.9732027186 2 ^3A1 -112.9430324110 3 ^3A1 -112.8249765205 1 ^1B1 -112.9620123327 2 ^1B1 -112.7820786551 3 ^1B1 -112.7323352663 1 ^3B1 -113.0405925042 2 ^3B1 -112.8260925341 3 ^3B1 -112.7501849272 1 ^1B2 -112.9620123327 2 ^1B2 -112.7820786551 3 ^1B2 -112.7323352663 1 ^3B2 -113.0405925042 2 ^3B2 -112.8260925341 3 ^3B2 -112.7501849272 1 ^1A2 -112.9182497085 2 ^1A2 -112.9134594548 3 ^1A2 -112.6535179687 1 ^3A2 -112.9430288964 2 ^3A2 -112.9245578345 3 ^3A2 -112.6909592755 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 90238.149 22986.874 Date and time (Linux) : Wed Jan 22 20:26:10 2020 Host name : nazare050.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 25 hours 4 minutes 6 seconds Total wall time used in DALTON: 6 hours 23 minutes 9 seconds Date and time (Linux) : Wed Jan 22 20:26:10 2020 Host name : nazare050.cluster