************************************************************************ *************** 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 13:53:37 2020 Host name : nazare089.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 1.100 ******************************************************************* *********** 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 0.47151420 Isotope 1 6 : 0.00000000 0.00000000 -0.62848580 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 -0.6284857982 O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.4715142018 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 : 0.582095 0.000000 Max interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr) between atoms 2 and 1, "O " and "C ". Min YX interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 0 1 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: O C 0.582095 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 2.323120 0.000000 1.000000 0.000000 IC 2.323120 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 217543.21 MHz ( 7.256460 cm-1) @ Nuclear repulsion energy : 43.636363636364 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 0.00119882 0.00304711 0.01016406 Time used in HUCKEL is 0.17 seconds Time used in DERHAM is 0.14 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 4.63 seconds Total CPU time used in HERMIT: 5.15 seconds Total wall time used in HERMIT: 1.34 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 -20.724711 -11.459745 -1.719391 -0.780203 -0.283664 -0.037186 Huckel EWMO eigenvalues for symmetry : 2 -0.865527 -0.157573 Huckel EWMO eigenvalues for symmetry : 3 -0.865527 -0.157573 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 13:53:38 2020 Host name : nazare089.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 1.19 seconds WALL time used in FORMSUP is 0.61 seconds @ 1 -108.363290761 7.88D+00 -1.08D+02 5 1 1 0 Virial theorem: -V/T = 1.923619 @ MULPOP C -1.67; O 1.67; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -109.568613663 2.39D+00 -1.21D+00 5 1 1 0 Virial theorem: -V/T = 1.867371 @ MULPOP C 0.73; O -0.73; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -109.702489488 3.35D-01 -1.34D-01 5 1 1 0 Virial theorem: -V/T = 1.897083 @ MULPOP C 0.37; O -0.37; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -109.709595559 9.24D-02 -7.11D-03 5 1 1 0 Virial theorem: -V/T = 1.895247 @ MULPOP C 0.44; O -0.44; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -109.710274214 2.26D-02 -6.79D-04 5 1 1 0 Virial theorem: -V/T = 1.895526 @ MULPOP C 0.42; O -0.42; ----------------------------------------------------------------------------- @ 6 -109.710313706 3.93D-03 -3.95D-05 5 1 1 0 Virial theorem: -V/T = 1.895532 @ MULPOP C 0.43; O -0.43; ----------------------------------------------------------------------------- @ 7 -109.710314932 6.00D-04 -1.23D-06 5 1 1 0 Virial theorem: -V/T = 1.895544 @ MULPOP C 0.43; O -0.43; ----------------------------------------------------------------------------- @ 8 -109.710314962 6.79D-05 -3.04D-08 5 1 1 0 Virial theorem: -V/T = 1.895540 @ MULPOP C 0.43; O -0.43; ----------------------------------------------------------------------------- @ 9 -109.710314963 1.21D-05 -4.87D-10 5 1 1 0 Virial theorem: -V/T = 1.895540 @ MULPOP C 0.43; O -0.43; ----------------------------------------------------------------------------- @ 10 -109.710314963 1.64D-06 -1.63D-11 5 1 1 0 Virial theorem: -V/T = 1.895540 @ MULPOP C 0.43; O -0.43; ----------------------------------------------------------------------------- @ 11 -109.710314963 2.78D-07 -2.56D-13 5 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -109.710314962666 2.78D-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 -20.71908920 -11.40219195 -1.60779848 -0.74639976 -0.46163672 0.18253765 0.23391471 0.39845398 0.57274287 0.71176329 0.78609441 0.81904291 1.13306665 1.35731751 1.66624223 1.74220364 1.80322312 1.96289305 2.13644142 2.23354878 2.40569667 3.03082968 3.36592971 3.66865075 4.02592940 2 B1 -1.07957197 0.19021484 0.41420657 0.62457274 0.93960992 1.05837397 1.61889368 1.87880267 2.14637653 2.29534813 2.53321512 3.28547650 3.70863083 4.20678722 4.55865177 5.21986615 5.68514513 5.83163478 6.27760531 6.40263012 8.03138992 3 B2 -1.07957197 0.19021484 0.41420657 0.62457274 0.93960992 1.05837397 1.61889368 1.87880267 2.14637653 2.29534813 2.53321512 3.28547650 3.70863083 4.20678722 4.55865177 5.21986615 5.68514513 5.83163478 6.27760531 6.40263012 8.03138992 4 A2 0.57274287 1.35731751 1.80322312 2.23354878 3.66865075 4.02592940 4.98378454 5.09523177 5.79956237 7.42879147 8.54082468 9.62152061 11.09573125 12.16275642 15.10218271 23.23328963 E(LUMO) : 0.18253765 au (symmetry 1) - E(HOMO) : -0.46163672 au (symmetry 1) ------------------------------------------ gap : 0.64417437 au --- Writing SIRIFC interface file CPU and wall time for SCF : 3.170 1.275 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -109.710314962666 @ Nuclear repulsion: 43.636363636364 @ Electronic energy: -153.346678599029 @ Final gradient norm: 0.000000278486 Date and time (Linux) : Wed Jan 22 13:53:39 2020 Host name : nazare089.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 -0.0131 -1.0031 0.0264 0.0035 0.0037 0.0101 0.0519 2 C :s -0.0244 -0.0652 -0.9532 -0.6406 -0.5298 0.1525 0.4570 3 C :s -0.0259 -0.0266 0.1383 0.0046 -0.0051 -1.1744 -1.1308 4 C :s 0.0370 0.0887 0.4702 0.4579 -0.1635 -5.9516 13.1252 5 C :s 0.0090 0.0285 0.2715 0.2666 -0.3757 -6.3087 -4.5922 6 C :pz -0.0256 -0.1867 -0.8633 -1.0127 0.8351 -0.2020 -0.2637 7 C :pz 0.0039 0.1633 0.2417 0.2540 -0.2504 -2.5551 -3.7615 8 C :pz 0.0233 0.1221 0.3672 0.5252 -0.0409 0.3833 14.3900 9 C :pz 0.0066 0.0484 0.2154 0.2643 -0.0854 -1.3722 2.5810 10 C :dxx 0.0018 0.0084 0.0063 0.0129 -0.0101 -0.0293 -0.0490 11 C :dyy 0.0018 0.0084 0.0063 0.0129 -0.0101 -0.0293 -0.0490 12 C :dzz -0.0010 0.0023 -0.0155 -0.0128 0.0017 -0.0596 -0.0400 13 C :dxx -0.0075 -0.0456 -0.0414 -0.0990 0.0688 0.6805 0.6016 14 C :dyy -0.0075 -0.0456 -0.0414 -0.0990 0.0688 0.6805 0.6016 15 C :dzz -0.0037 -0.0011 0.0387 0.0087 -0.0019 -0.1338 0.5079 16 C :dxx -0.0002 -0.0006 -0.0023 0.0183 0.0447 1.0526 2.8210 17 C :dyy -0.0002 -0.0006 -0.0023 0.0183 0.0447 1.0526 2.8210 18 C :dzz 0.0003 0.0017 -0.0026 0.0246 0.0623 0.7047 4.0462 19 C :fxxz -0.0009 -0.0103 -0.0104 -0.0160 0.0090 0.0549 -0.0001 20 C :fyyz -0.0009 -0.0103 -0.0104 -0.0160 0.0090 0.0549 -0.0001 21 C :fzzz -0.0012 -0.0085 -0.0078 -0.0124 0.0069 0.0295 0.0318 22 C :fxxz -0.0014 -0.0072 -0.0043 -0.0269 -0.0104 -0.2730 -1.1653 23 C :fyyz -0.0014 -0.0072 -0.0043 -0.0269 -0.0104 -0.2730 -1.1653 24 C :fzzz -0.0010 -0.0025 0.0022 -0.0145 -0.0165 -0.3452 -1.0253 25 C :g500 0.0006 0.0031 0.0028 0.0060 -0.0042 -0.0286 -0.0310 26 C :g500 0.0011 0.0063 0.0055 0.0120 -0.0084 -0.0573 -0.0619 27 C :g500 0.0006 0.0034 -0.0023 0.0021 -0.0028 -0.0188 -0.0403 28 C :g500 0.0006 0.0031 0.0028 0.0060 -0.0042 -0.0286 -0.0310 29 C :g500 0.0006 0.0034 -0.0023 0.0021 -0.0028 -0.0188 -0.0403 31 O :s -1.0018 0.0249 0.0117 -0.0023 0.0005 0.0409 -0.0066 32 O :s -0.0232 -0.0563 -1.0237 0.0825 0.3136 0.2920 -0.1510 33 O :s 0.0048 -0.0032 0.0259 0.0307 0.0058 0.3539 0.2217 34 O :s 0.0163 0.0000 0.1345 0.3176 0.1193 5.2858 3.9193 35 O :s -0.0061 -0.0444 0.1808 -0.1736 -0.1499 3.7231 -27.8585 36 O :pz 0.0413 0.0629 0.4059 1.1425 -0.0731 0.2212 -0.0407 37 O :pz -0.0205 0.0486 0.0354 0.0948 -0.0456 0.0617 0.2883 38 O :pz -0.0272 -0.2136 -0.3209 -0.6990 0.1438 -3.7836 -4.0614 39 O :pz -0.0087 -0.0111 -0.0981 -0.0697 0.1004 0.1429 3.7703 40 O :dxx 0.0023 0.0011 -0.0017 0.0032 -0.0015 -0.0117 -0.0001 41 O :dyy 0.0023 0.0011 -0.0017 0.0032 -0.0015 -0.0117 -0.0001 42 O :dzz -0.0034 -0.0055 -0.0026 -0.0062 0.0062 -0.0242 0.0058 43 O :dxx 0.0002 0.0065 0.0064 0.0170 -0.0081 -0.0247 0.0072 44 O :dyy 0.0002 0.0065 0.0064 0.0170 -0.0081 -0.0247 0.0072 45 O :dzz 0.0141 -0.0073 -0.0270 -0.0176 0.0196 0.2727 0.2031 46 O :dxx 0.0009 0.0147 0.0069 0.0576 -0.0082 0.0651 0.6744 47 O :dyy 0.0009 0.0147 0.0069 0.0576 -0.0082 0.0651 0.6744 48 O :dzz 0.0021 0.0272 0.0191 0.0962 -0.0105 0.2403 1.1919 49 O :fxxz -0.0002 -0.0021 0.0011 -0.0023 0.0027 0.0108 0.0040 50 O :fyyz -0.0002 -0.0021 0.0011 -0.0023 0.0027 0.0108 0.0040 52 O :fxxz -0.0001 0.0189 0.0207 0.0472 -0.0090 0.2432 0.2765 53 O :fyyz -0.0001 0.0189 0.0207 0.0472 -0.0090 0.2432 0.2765 54 O :fzzz -0.0003 0.0185 0.0220 0.0485 -0.0128 0.2072 0.2113 57 O :g500 -0.0006 0.0011 0.0016 0.0036 -0.0013 -0.0170 0.0066 59 O :g500 -0.0006 0.0011 0.0016 0.0036 -0.0013 -0.0170 0.0066 60 O :g500 -0.0011 0.0005 0.0016 0.0017 -0.0003 -0.0113 0.0072 Orbital 8 9 10 11 12 13 14 1 C :s -0.0099 0.0000 -0.0033 0.0973 0.0077 0.0216 0.0000 2 C :s -0.1895 0.0000 0.1994 -0.0277 -0.1191 -0.1280 0.0000 3 C :s -3.4373 0.0000 1.0857 -3.5495 -0.2761 7.3047 0.0000 4 C :s -29.9257 0.0000 12.1612 16.4624 1.6409 56.7171 -0.0000 5 C :s 2.7534 -0.0000 8.0033 -5.9819 -2.1406 -0.5459 0.0000 6 C :pz -0.2488 0.0000 -0.2158 0.5051 0.1257 -0.7252 0.0000 7 C :pz 2.7376 -0.0000 8.2576 -9.8348 2.0636 -3.0713 -0.0000 8 C :pz -18.8537 0.0000 -3.0631 29.3171 3.7516 41.9799 -0.0000 9 C :pz 0.8170 -0.0000 2.2949 2.4017 0.1258 0.5801 -0.0000 10 C :dxx 0.0151 0.1902 0.0639 -0.1157 -0.0167 0.0167 0.0800 11 C :dyy 0.0151 -0.1902 0.0639 -0.1157 -0.0167 0.0167 -0.0800 12 C :dzz -0.0959 0.0000 0.0530 -0.1288 -0.1114 0.1172 0.0000 13 C :dxx -0.2259 -0.9047 -1.8519 1.6434 -0.0461 -0.1896 0.2875 14 C :dyy -0.2259 0.9047 -1.8519 1.6434 -0.0461 -0.1896 -0.2875 15 C :dzz 0.9944 -0.0000 2.0366 0.9709 2.0189 -0.8866 -0.0000 16 C :dxx -2.6298 0.6876 -3.2771 5.7320 -1.4552 2.8576 0.6460 17 C :dyy -2.6298 -0.6876 -3.2771 5.7320 -1.4552 2.8576 -0.6460 18 C :dzz -3.3982 -0.0000 -0.6709 7.6883 1.6728 5.8857 -0.0000 19 C :fxxz 0.0155 0.0060 -0.1499 0.0474 -0.0036 -0.0820 0.1064 20 C :fyyz 0.0155 -0.0060 -0.1499 0.0474 -0.0036 -0.0820 -0.1064 21 C :fzzz 0.0831 -0.0000 -0.0070 0.0915 0.0615 -0.1795 -0.0000 22 C :fxxz 1.2450 0.0825 1.0860 -2.6155 0.3041 -2.3974 0.4086 23 C :fyyz 1.2450 -0.0825 1.0860 -2.6155 0.3041 -2.3974 -0.4086 24 C :fzzz 1.3727 -0.0000 1.5978 -2.4023 0.6769 -2.4629 -0.0000 25 C :g500 0.0057 0.0892 0.0712 -0.0813 -0.0015 0.0179 0.0155 26 C :g500 0.0113 -0.0000 0.1424 -0.1626 -0.0029 0.0358 -0.0000 27 C :g500 -0.1098 0.0988 -0.0708 -0.0956 -0.1188 0.1800 0.0823 28 C :g500 0.0057 -0.0892 0.0712 -0.0813 -0.0015 0.0179 -0.0155 29 C :g500 -0.1098 -0.0988 -0.0708 -0.0956 -0.1188 0.1800 -0.0823 30 C :g500 -0.0898 0.0000 -0.1047 0.0169 -0.0923 0.1176 0.0000 31 O :s -0.0257 0.0000 -0.0481 -0.0216 0.1238 0.0603 -0.0000 32 O :s -0.1338 0.0000 0.0987 0.1192 0.2988 0.1134 -0.0000 33 O :s -0.2828 -0.0000 -2.3493 1.1735 -2.6936 -0.6020 0.0000 34 O :s 4.0544 -0.0000 -17.0021 13.4099 -12.2107 -17.4246 0.0000 35 O :s 32.8438 -0.0000 4.7108 -55.6428 19.0147 -51.6490 0.0000 36 O :pz 0.2560 0.0000 0.0973 0.0638 -0.2029 0.4574 0.0000 37 O :pz 0.7003 -0.0000 0.4771 0.4815 0.3903 -1.2523 -0.0000 38 O :pz -5.9869 0.0000 5.3968 -10.4223 -1.5419 13.5554 0.0000 39 O :pz -9.3732 0.0000 -4.8596 6.8689 -5.3912 9.2936 -0.0000 40 O :dxx 0.0129 0.0001 0.0151 0.0047 -0.0512 -0.0273 -0.0418 41 O :dyy 0.0129 -0.0001 0.0151 0.0047 -0.0512 -0.0273 0.0418 42 O :dzz 0.0048 -0.0000 0.0389 0.0189 -0.0462 -0.0266 0.0000 43 O :dxx 0.0215 0.0145 0.0084 0.0200 -0.1621 -0.0650 -0.0137 44 O :dyy 0.0215 -0.0145 0.0084 0.0200 -0.1621 -0.0650 0.0137 45 O :dzz 0.1054 -0.0000 -0.6728 0.6610 -0.1338 -0.4692 0.0000 46 O :dxx 0.0792 -0.1181 -1.2807 1.9886 -2.9724 -1.4494 -1.3385 47 O :dyy 0.0792 0.1181 -1.2807 1.9886 -2.9724 -1.4494 1.3385 48 O :dzz 1.1090 -0.0000 -0.5883 3.2627 -1.9740 -3.0181 -0.0000 49 O :fxxz 0.0161 -0.0024 -0.0175 0.0164 0.0141 -0.0415 0.0126 50 O :fyyz 0.0161 0.0024 -0.0175 0.0164 0.0141 -0.0415 -0.0126 51 O :fzzz -0.0039 -0.0000 0.0044 -0.0159 -0.0034 0.0104 0.0000 52 O :fxxz 0.2278 0.0299 -0.4223 0.6711 0.0821 -0.5657 0.2705 53 O :fyyz 0.2278 -0.0299 -0.4223 0.6711 0.0821 -0.5657 -0.2705 54 O :fzzz 0.1953 -0.0000 -0.3894 0.4974 0.0129 -0.5342 -0.0000 55 O :g500 0.0052 -0.0021 0.0015 -0.0004 -0.0175 -0.0144 -0.0131 56 O :g500 0.0104 0.0000 0.0031 -0.0008 -0.0351 -0.0288 -0.0000 57 O :g500 0.0029 -0.0027 0.0291 0.0098 -0.0400 -0.0065 -0.0406 58 O :g500 0.0052 0.0021 0.0015 -0.0004 -0.0175 -0.0144 0.0131 59 O :g500 0.0029 0.0027 0.0291 0.0098 -0.0400 -0.0065 0.0406 60 O :g500 0.0060 -0.0000 0.0268 0.0114 -0.0132 -0.0085 -0.0000 Orbital 15 2 C :s 0.1606 3 C :s 3.6342 4 C :s -23.5315 5 C :s -5.8189 6 C :pz 0.0723 7 C :pz -16.4755 8 C :pz 12.0046 9 C :pz -1.3483 10 C :dxx -0.1873 11 C :dyy -0.1873 12 C :dzz 0.4050 13 C :dxx 3.3827 14 C :dyy 3.3827 15 C :dzz -6.8528 16 C :dxx 4.5910 17 C :dyy 4.5910 18 C :dzz 1.6171 19 C :fxxz 0.1449 20 C :fyyz 0.1449 21 C :fzzz -0.1299 22 C :fxxz -3.1114 23 C :fyyz -3.1114 24 C :fzzz -4.1213 25 C :g500 -0.1290 26 C :g500 -0.2580 27 C :g500 0.3653 28 C :g500 -0.1290 29 C :g500 0.3653 30 C :g500 0.4400 31 O :s 0.0298 32 O :s 0.3638 33 O :s 5.2117 34 O :s 33.4609 35 O :s -23.3717 36 O :pz -0.0205 37 O :pz -0.7274 38 O :pz -5.6818 39 O :pz 7.4024 42 O :dzz -0.0254 43 O :dxx 0.1355 44 O :dyy 0.1355 45 O :dzz 0.7801 46 O :dxx 4.2266 47 O :dyy 4.2266 48 O :dzz 0.3694 51 O :fzzz 0.0161 52 O :fxxz 0.7097 53 O :fyyz 0.7097 54 O :fzzz 0.8525 60 O :g500 -0.0176 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :px 0.9458 -0.1250 -0.3060 0.1747 0.4652 1.1194 0.2504 2 C :px -0.2680 1.3856 0.5699 -2.8423 1.0118 2.8395 -8.1885 3 C :px -0.2891 -1.9642 -6.2233 1.1741 -13.5709 -9.0534 4.8098 4 C :px -0.2329 2.0828 -0.8521 -2.5947 -0.8197 0.2625 -1.9383 5 C :dxz 0.0533 0.0347 0.0393 -0.1976 -0.3497 0.2707 -0.2312 6 C :dxz -0.1465 0.4336 -0.5078 -0.9655 0.2539 -0.3809 -2.6500 7 C :dxz 0.0149 0.4527 -0.6998 -2.0467 -3.5898 0.6190 -1.6549 8 C :fxxx 0.0064 -0.0007 0.0227 0.0182 0.0893 0.0109 0.0367 9 C :fxyy 0.0064 -0.0007 0.0227 0.0182 0.0893 0.0109 0.0367 10 C :fxzz 0.0106 0.0322 0.0235 -0.0731 -0.0276 0.1150 -0.0879 11 C :fxxx -0.0097 0.3219 0.4591 -0.4781 1.0255 1.0257 -1.4550 12 C :fxyy -0.0097 0.3219 0.4591 -0.4781 1.0255 1.0257 -1.4550 13 C :fxzz -0.0172 0.4076 0.3952 -0.7648 0.5626 1.2218 -1.6473 14 C :g500 0.0138 -0.0122 0.0209 0.0002 -0.0883 0.0557 0.0462 15 C :g500 0.0138 -0.0122 0.0209 0.0002 -0.0883 0.0557 0.0462 16 C :g500 0.0139 -0.0049 0.0245 -0.0204 -0.1486 0.1001 0.0726 17 O :px 0.9238 -0.2239 0.0203 -0.4928 0.3970 -0.3805 0.5163 18 O :px -0.0204 -0.0127 0.2528 0.0125 -0.9122 0.7612 0.4152 19 O :px -0.0427 -1.2714 0.0226 3.7858 7.4290 -5.0489 6.5276 20 O :px -0.1652 -1.1034 3.8036 4.3392 4.6589 1.3011 3.7952 21 O :dxz -0.0173 0.0061 -0.0060 -0.0122 0.0286 -0.0593 -0.0838 22 O :dxz -0.0725 0.1348 0.0656 -0.2818 -0.4822 0.4182 -0.5044 23 O :dxz -0.0485 0.4167 -0.5398 -1.3120 -0.5232 -0.3708 -4.4126 24 O :fxxx -0.0008 0.0016 0.0052 -0.0032 -0.0190 0.0155 -0.0016 25 O :fxyy -0.0008 0.0016 0.0052 -0.0032 -0.0190 0.0155 -0.0016 26 O :fxzz 0.0106 -0.0134 0.0010 0.0267 0.0232 -0.0187 0.0687 27 O :fxxx 0.0004 0.0426 0.0955 -0.1261 -0.5182 0.4278 -0.0767 28 O :fxyy 0.0004 0.0426 0.0955 -0.1261 -0.5182 0.4278 -0.0767 29 O :fxzz 0.0096 -0.0211 0.1605 0.0504 -0.5242 0.4717 0.5851 30 O :g500 0.0036 -0.0010 -0.0096 -0.0037 0.0241 -0.0287 -0.0263 31 O :g500 0.0036 -0.0010 -0.0096 -0.0037 0.0241 -0.0287 -0.0263 32 O :g500 -0.0003 0.0064 -0.0124 -0.0213 0.0129 -0.0219 -0.0881 Orbital 8 9 10 11 1 C :px -0.0000 0.5444 0.6838 0.8921 2 C :px 0.0000 -0.9761 -1.6486 -7.3043 3 C :px 0.0000 -0.7649 15.7659 0.8126 4 C :px 0.0000 -0.8142 -0.1482 -0.6846 5 C :dxz -0.0000 -0.2520 0.9333 -1.3367 6 C :dxz 0.0000 -0.8222 -4.5130 1.2621 7 C :dxz 0.0000 -2.2533 2.0517 -1.7075 8 C :fxxx -0.0183 -0.0013 -0.1562 0.1739 9 C :fxyy 0.0550 -0.0013 -0.1562 0.1739 10 C :fxzz 0.0000 -0.2391 -0.1936 -0.2042 11 C :fxxx 0.2294 -0.1023 -1.7632 -1.1086 12 C :fxyy -0.6883 -0.1023 -1.7632 -1.1086 13 C :fxzz 0.0000 -1.9532 -1.8358 -0.5844 14 C :g500 0.0169 -0.0098 0.4041 -0.3124 15 C :g500 -0.0507 -0.0098 0.4041 -0.3124 16 C :g500 -0.0000 -0.2123 0.3732 -0.3291 17 O :px -0.0000 -0.4489 0.1617 -0.3622 18 O :px 0.0000 -0.2273 1.2317 -4.1235 19 O :px -0.0000 8.2317 -5.2210 22.9204 20 O :px -0.0000 1.6044 -3.1703 1.1673 21 O :dxz -0.0000 0.0468 -0.0087 0.0581 22 O :dxz 0.0000 -0.7456 0.0442 -1.6415 23 O :dxz 0.0000 0.8744 1.4932 -3.8094 24 O :fxxx 0.0035 -0.0171 0.0208 -0.0652 25 O :fxyy -0.0104 -0.0171 0.0208 -0.0652 26 O :fxzz 0.0000 0.0241 -0.0177 0.0966 27 O :fxxx -0.0298 -0.3959 0.5329 -2.0331 28 O :fxyy 0.0894 -0.3959 0.5329 -2.0331 29 O :fxzz 0.0000 -0.7732 0.3439 -1.4737 30 O :g500 0.0032 0.0388 -0.0110 0.0618 31 O :g500 -0.0096 0.0388 -0.0110 0.0618 32 O :g500 -0.0000 0.0589 0.0422 -0.0228 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :py 0.9458 -0.1250 -0.3060 0.1747 0.4652 1.1194 0.2504 2 C :py -0.2680 1.3856 0.5699 -2.8423 1.0118 2.8395 -8.1885 3 C :py -0.2891 -1.9642 -6.2233 1.1741 -13.5709 -9.0534 4.8098 4 C :py -0.2329 2.0828 -0.8521 -2.5947 -0.8197 0.2625 -1.9383 5 C :dyz 0.0533 0.0347 0.0393 -0.1976 -0.3497 0.2707 -0.2312 6 C :dyz -0.1465 0.4336 -0.5078 -0.9655 0.2539 -0.3809 -2.6500 7 C :dyz 0.0149 0.4527 -0.6998 -2.0467 -3.5898 0.6190 -1.6549 8 C :fxxy 0.0064 -0.0007 0.0227 0.0182 0.0893 0.0109 0.0367 9 C :fyyy 0.0064 -0.0007 0.0227 0.0182 0.0893 0.0109 0.0367 10 C :fyzz 0.0106 0.0322 0.0235 -0.0731 -0.0276 0.1150 -0.0879 11 C :fxxy -0.0097 0.3219 0.4591 -0.4781 1.0255 1.0257 -1.4550 12 C :fyyy -0.0097 0.3219 0.4591 -0.4781 1.0255 1.0257 -1.4550 13 C :fyzz -0.0172 0.4076 0.3952 -0.7648 0.5626 1.2218 -1.6473 14 C :g500 0.0138 -0.0122 0.0209 0.0002 -0.0883 0.0557 0.0462 15 C :g500 0.0138 -0.0122 0.0209 0.0002 -0.0883 0.0557 0.0462 16 C :g500 0.0139 -0.0049 0.0245 -0.0204 -0.1486 0.1001 0.0726 17 O :py 0.9238 -0.2239 0.0203 -0.4928 0.3970 -0.3805 0.5163 18 O :py -0.0204 -0.0127 0.2528 0.0125 -0.9122 0.7612 0.4152 19 O :py -0.0427 -1.2714 0.0226 3.7858 7.4290 -5.0489 6.5276 20 O :py -0.1652 -1.1034 3.8036 4.3392 4.6589 1.3011 3.7952 21 O :dyz -0.0173 0.0061 -0.0060 -0.0122 0.0286 -0.0593 -0.0838 22 O :dyz -0.0725 0.1348 0.0656 -0.2818 -0.4822 0.4182 -0.5044 23 O :dyz -0.0485 0.4167 -0.5398 -1.3120 -0.5232 -0.3708 -4.4126 24 O :fxxy -0.0008 0.0016 0.0052 -0.0032 -0.0190 0.0155 -0.0016 25 O :fyyy -0.0008 0.0016 0.0052 -0.0032 -0.0190 0.0155 -0.0016 26 O :fyzz 0.0106 -0.0134 0.0010 0.0267 0.0232 -0.0187 0.0687 27 O :fxxy 0.0004 0.0426 0.0955 -0.1261 -0.5182 0.4278 -0.0767 28 O :fyyy 0.0004 0.0426 0.0955 -0.1261 -0.5182 0.4278 -0.0767 29 O :fyzz 0.0096 -0.0211 0.1605 0.0504 -0.5242 0.4717 0.5851 30 O :g500 0.0036 -0.0010 -0.0096 -0.0037 0.0241 -0.0287 -0.0263 31 O :g500 0.0036 -0.0010 -0.0096 -0.0037 0.0241 -0.0287 -0.0263 32 O :g500 -0.0003 0.0064 -0.0124 -0.0213 0.0129 -0.0219 -0.0881 Orbital 8 9 10 11 1 C :py -0.0000 0.5444 0.6838 0.8921 2 C :py -0.0000 -0.9761 -1.6486 -7.3043 3 C :py 0.0000 -0.7649 15.7659 0.8126 4 C :py 0.0000 -0.8142 -0.1482 -0.6846 5 C :dyz 0.0000 -0.2520 0.9333 -1.3367 6 C :dyz -0.0000 -0.8222 -4.5130 1.2621 7 C :dyz 0.0000 -2.2533 2.0517 -1.7075 8 C :fxxy 0.0550 -0.0013 -0.1562 0.1739 9 C :fyyy -0.0183 -0.0013 -0.1562 0.1739 10 C :fyzz 0.0000 -0.2391 -0.1936 -0.2042 11 C :fxxy -0.6883 -0.1023 -1.7632 -1.1086 12 C :fyyy 0.2294 -0.1023 -1.7632 -1.1086 13 C :fyzz 0.0000 -1.9532 -1.8358 -0.5844 14 C :g500 -0.0507 -0.0098 0.4041 -0.3124 15 C :g500 0.0169 -0.0098 0.4041 -0.3124 16 C :g500 0.0000 -0.2123 0.3732 -0.3291 17 O :py -0.0000 -0.4489 0.1617 -0.3622 18 O :py 0.0000 -0.2273 1.2317 -4.1235 19 O :py -0.0000 8.2317 -5.2210 22.9204 20 O :py -0.0000 1.6044 -3.1703 1.1673 21 O :dyz -0.0000 0.0468 -0.0087 0.0581 22 O :dyz 0.0000 -0.7456 0.0442 -1.6415 23 O :dyz -0.0000 0.8744 1.4932 -3.8094 24 O :fxxy -0.0104 -0.0171 0.0208 -0.0652 25 O :fyyy 0.0035 -0.0171 0.0208 -0.0652 26 O :fyzz 0.0000 0.0241 -0.0177 0.0966 27 O :fxxy 0.0894 -0.3959 0.5329 -2.0331 28 O :fyyy -0.0298 -0.3959 0.5329 -2.0331 29 O :fyzz 0.0000 -0.7732 0.3439 -1.4737 30 O :g500 -0.0096 0.0388 -0.0110 0.0618 31 O :g500 0.0032 0.0388 -0.0110 0.0618 32 O :g500 -0.0000 0.0589 0.0422 -0.0228 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :dxy 0.3804 0.1601 1.0835 0.4098 -2.3264 -1.1732 -1.1793 2 C :dxy -1.8094 0.5751 -7.5148 -5.6006 9.9312 9.8075 1.7628 3 C :dxy 1.3751 1.2920 0.7276 -0.8108 -1.0092 0.1066 -0.6851 4 C :fxyz 0.0119 0.2127 -0.1918 -0.3499 -0.2239 0.7478 -0.1952 5 C :fxyz 0.1651 0.8172 -0.0643 -2.7853 0.1812 1.2934 -1.4870 6 C :g500 0.1784 0.0310 0.6048 0.3218 -1.0679 -0.7814 -0.4710 7 C :g500 0.1784 0.0310 0.6048 0.3218 -1.0679 -0.7814 -0.4710 8 C :g500 0.1976 0.1646 0.5496 0.0105 -1.1466 -0.4566 -0.6682 9 O :dxy 0.0001 -0.0835 0.0260 0.0309 -0.0080 -0.0715 0.1748 10 O :dxy 0.0290 -0.0274 -0.0016 0.2864 -0.3737 -0.1087 0.5458 11 O :dxy -0.2361 -2.6770 1.1538 3.9057 0.4226 -3.1071 2.0676 12 O :fxyz -0.0048 0.0251 -0.0311 -0.0397 0.0246 0.0875 0.0080 13 O :fxyz 0.0598 0.5410 -0.2663 -0.9549 -0.6125 2.0292 -1.8595 14 O :g500 -0.0042 -0.0262 0.0066 0.0446 0.0008 -0.0281 0.1236 15 O :g500 -0.0042 -0.0262 0.0066 0.0446 0.0008 -0.0281 0.1236 16 O :g500 -0.0055 -0.0813 0.0555 0.1181 0.0427 -0.2122 0.1820 Orbital 8 9 10 1 C :dxy 0.0000 0.0946 -0.6701 2 C :dxy 0.0000 -2.0157 8.6977 3 C :dxy 0.0000 -0.2778 -0.4490 4 C :fxyz 0.0000 -0.1804 -0.4588 5 C :fxyz 0.0000 -1.2431 0.2530 6 C :g500 -0.2907 0.2414 -1.0212 7 C :g500 0.2907 0.2414 -1.0212 8 C :g500 0.0000 -0.9877 -1.0632 9 O :dxy -0.0000 0.0745 0.0932 10 O :dxy 0.0000 0.8903 0.0366 11 O :dxy -0.0000 1.2571 -0.3099 12 O :fxyz 0.0000 -0.1651 -0.0806 13 O :fxyz 0.0000 -0.0281 -0.0420 14 O :g500 0.0059 0.0669 0.0238 15 O :g500 -0.0059 0.0669 0.0238 16 O :g500 -0.0000 0.0813 0.1081 Total CPU time used in SIRIUS : 3.28 seconds Total wall time used in SIRIUS : 1.30 seconds Date and time (Linux) : Wed Jan 22 13:53:39 2020 Host name : nazare089.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | 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 : -110.1319611345314939 Iter. 1: Coupled cluster CC2 energy : -110.1319496816885106 Iter. 2: Coupled cluster CC2 energy : -110.1332381964673317 Iter. 3: Coupled cluster CC2 energy : -110.1333363778633583 Iter. 4: Coupled cluster CC2 energy : -110.1332950416373393 Iter. 5: Coupled cluster CC2 energy : -110.1332935806506583 Iter. 6: Coupled cluster CC2 energy : -110.1332957050943406 Iter. 7: Coupled cluster CC2 energy : -110.1332957068861589 CC2 energy converged to within 0.10D-07 is -110.133295706886 Final 2-norm of the CC vector function: 9.57897676D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -109.7103149627 Total MP2 energy: -110.1319611345 Total CC2 energy: -110.1332957069 +--------------------------------------------+ ! 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.221 Start vector guessed from diagonal ... selected element no.222 Start vector guessed from diagonal ... selected element no.223 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4070697230 11.0769306320 2 0.4629425354 12.5973071986 3 0.5870623203 15.9747783532 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -109.726225983914830 @@ 1 2 -109.670353171459098 @@ 1 3 -109.546233386572439 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1374 % Double Excitation Contribution : 2.8626 % ||T1||/||T2|| : 5.8252 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 | | 0.978742 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 221 166 | 24476 | 0.036550 | | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.061868 | | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.070718 | | 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.036502 | | 1 1 1 1 | 6 1 5 5 | 226 221 | 25646 | 0.043998 | | 2 1 2 1 | 5 1 1 5 | 280 221 | 39281 | 0.034110 | | 3 1 3 1 | 5 1 1 5 | 311 221 | 48426 | 0.034110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.197117 Printed all double excitations greater than 0.033839 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4768 % Double Excitation Contribution : 2.5232 % ||T1||/||T2|| : 6.2155 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 | | 0.971997 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.050207 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.088157 | | 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | 0.047529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.197461 Printed all double excitations greater than 0.031769 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7668 % Double Excitation Contribution : 4.2332 % ||T1||/||T2|| : 4.7563 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 166 | | -0.958199 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 166 166 | 13861 | -0.070241 | | 1 1 1 1 | 3 1 4 4 | 168 166 | 14194 | -0.046813 | | 1 1 1 1 | 2 1 5 4 | 222 166 | 24697 | 0.049731 | | 2 1 2 1 | 3 1 1 4 | 278 166 | 38669 | 0.049326 | | 3 1 3 1 | 3 1 1 4 | 309 166 | 47752 | 0.049326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.195721 Printed all double excitations greater than 0.041150 -------------------------- 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.221 Start vector guessed from diagonal ... selected element no.222 Start vector guessed from diagonal ... selected element no.223 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3779090549 10.2834284901 2 0.4292511354 11.6805175674 3 0.5565709643 15.1450663487 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -109.755386651955618 @@ 1 2 -109.704044571506230 @@ 1 3 -109.576724742623853 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2834 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4414 % Double Excitation Contribution (+/-): 0.1325 % / 0.4261 % ||T1||/||T2|| : 13.3423 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 | | 0.869015 | | 1 1 | 2 5 | 222 | | 0.453648 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.021387 | | 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.014960 | | 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | 0.021177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.199441 Printed all double excitations greater than 0.014948 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2833 % Double Excitation Contribution (+/-): 0.1446 % / 0.5721 % ||T1||/||T2|| : 11.7696 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 | | -0.456879 | | 1 1 | 2 5 | 222 | | 0.856160 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.041320 | | 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.023879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.199282 Printed all double excitations greater than 0.016932 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7983 % Double Excitation Contribution (+/-): 0.3987 % / 0.8030 % ||T1||/||T2|| : 9.0675 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 166 | | -0.937019 | | 1 1 | 3 5 | 223 | | -0.213724 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 4 | 278 166 | (-) 38669 | 0.023183 | | 3 1 3 1 | 3 1 1 4 | 309 166 | (-) 47752 | 0.023183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.198795 Printed all double excitations greater than 0.021924 ******************************************************************************* -------------------------- 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.126 Start vector guessed from diagonal ... selected element no. 94 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3973185396 10.8115874356 2 0.5848613046 15.9148856682 3 0.5995822832 16.3154638732 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -109.735977167256934 @@ 2 2 -109.548434402315181 @@ 2 3 -109.533713423702878 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7059 % Double Excitation Contribution : 3.2941 % ||T1||/||T2|| : 5.4182 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 | | 0.976364 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.076825 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.090737 | | 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.041590 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.058509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.196678 Printed all double excitations greater than 0.036300 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4615 % Double Excitation Contribution : 2.5385 % ||T1||/||T2|| : 6.1962 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 126 | | 0.959528 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.041646 | | 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.054063 | | 2 1 1 1 | 27 23 3 4 | 89 188 | 42351 | 0.038031 | | 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.040049 | | 2 1 1 1 | 19 23 5 4 | 143 188 | 42405 | 0.032392 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.197445 Printed all double excitations greater than 0.031866 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5386 % Double Excitation Contribution : 4.4614 % ||T1||/||T2|| : 4.6276 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.947082 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 31 30 3 3 | 93 140 | 31507 | 0.069843 | | 2 1 1 1 | 25 30 5 3 | 149 140 | 31563 | -0.050556 | | 2 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.052828 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | -0.044744 | | 1 1 2 1 | 50 30 1 3 | 205 140 | 31619 | -0.054614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.195488 Printed all double excitations greater than 0.042244 ******************************************************************************* -------------------------- 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.126 Start vector guessed from diagonal ... selected element no. 94 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3703517143 10.0777827904 2 0.5262012910 14.3186655025 3 0.5952069678 16.1964054851 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -109.762943992593534 @@ 2 2 -109.607094415836983 @@ 2 3 -109.538088739092998 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4131 % Double Excitation Contribution (+/-): 0.1120 % / 0.4749 % ||T1||/||T2|| : 13.0149 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 | | 0.949618 | | 2 1 | 3 5 | 127 | | 0.232849 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.020738 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.031177 | | 1 1 2 1 | 49 21 1 4 | 204 186 | (-) 42014 | -0.021744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.199412 Printed all double excitations greater than 0.015322 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3187 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3484 % Double Excitation Contribution (+/-): 0.1413 % / 0.5103 % ||T1||/||T2|| : 12.3478 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 | | 0.247946 | | 2 1 | 2 5 | 126 | | 0.892647 | | 2 1 | 3 5 | 127 | | -0.313063 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.024404 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.023766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.199347 Printed all double excitations greater than 0.016144 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4300 % Double Excitation Contribution (+/-): 0.4699 % / 1.1001 % ||T1||/||T2|| : 7.9180 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 | | 0.966192 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | -0.032668 | | 2 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | 0.025589 | | 2 1 1 1 | 10 31 1 3 | 10 141 | (-) 31650 | 0.026819 | | 1 1 2 1 | 50 30 1 3 | 205 140 | (-) 31619 | 0.027154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.198424 Printed all double excitations greater than 0.025060 ******************************************************************************* -------------------------- 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.126 Start vector guessed from diagonal ... selected element no. 94 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3973185396 10.8115874356 2 0.5848613046 15.9148856682 3 0.5995822832 16.3154638732 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -109.735977167256991 @@ 3 2 -109.548434402314697 @@ 3 3 -109.533713423702906 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7059 % Double Excitation Contribution : 3.2941 % ||T1||/||T2|| : 5.4182 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 | | 0.976364 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.076825 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.090737 | | 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.041590 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.058509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.196678 Printed all double excitations greater than 0.036300 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4615 % Double Excitation Contribution : 2.5385 % ||T1||/||T2|| : 6.1962 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 126 | | 0.959528 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.041646 | | 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.054063 | | 3 1 1 1 | 27 23 3 4 | 89 188 | 42351 | 0.038031 | | 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.040049 | | 1 1 3 1 | 3 23 1 4 | 174 188 | 42436 | 0.032392 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.197445 Printed all double excitations greater than 0.031866 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5386 % Double Excitation Contribution : 4.4614 % ||T1||/||T2|| : 4.6276 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.947082 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 31 30 3 3 | 93 140 | 31507 | 0.069843 | | 3 1 1 1 | 25 30 5 3 | 149 140 | 31563 | -0.050556 | | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.044744 | | 3 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.054614 | | 1 1 3 1 | 34 30 1 3 | 205 140 | 31619 | -0.052828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.195488 Printed all double excitations greater than 0.042244 ******************************************************************************* -------------------------- 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.126 Start vector guessed from diagonal ... selected element no. 94 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3703517143 10.0777827904 2 0.5262012910 14.3186655025 3 0.5952069678 16.1964054851 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -109.762943992593563 @@ 3 2 -109.607094415836727 @@ 3 3 -109.538088739093027 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4131 % Double Excitation Contribution (+/-): 0.1120 % / 0.4749 % ||T1||/||T2|| : 13.0149 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 | | 0.949618 | | 3 1 | 3 5 | 127 | | 0.232849 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.020738 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.031177 | | 1 1 3 1 | 33 21 1 4 | 204 186 | (-) 42014 | -0.021744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.199412 Printed all double excitations greater than 0.015322 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3187 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3484 % Double Excitation Contribution (+/-): 0.1413 % / 0.5103 % ||T1||/||T2|| : 12.3478 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 | | 0.247946 | | 3 1 | 2 5 | 126 | | 0.892647 | | 3 1 | 3 5 | 127 | | -0.313063 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.024404 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.023766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.199347 Printed all double excitations greater than 0.016144 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4300 % Double Excitation Contribution (+/-): 0.4699 % / 1.1001 % ||T1||/||T2|| : 7.9180 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 | | 0.966192 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | -0.032668 | | 3 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | 0.025589 | | 3 1 1 1 | 10 31 1 3 | 10 141 | (-) 31650 | 0.027154 | | 1 1 3 1 | 34 30 1 3 | 205 140 | (-) 31619 | 0.026819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.198424 Printed all double excitations greater than 0.025060 ******************************************************************************* -------------------------- 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. 65 Start vector guessed from diagonal ... selected element no. 81 Start vector guessed from diagonal ... selected element no.112 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7001375412 19.0517116336 2 0.9050188284 24.6268150566 3 0.9395271893 25.5658353250 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -109.433158165679927 @@ 4 2 -109.228276878494782 @@ 4 3 -109.193768517538629 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.0517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9506 % Double Excitation Contribution : 3.0494 % ||T1||/||T2|| : 5.6386 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.981932 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.049021 | | 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.059539 | | 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | -0.059704 | | 4 1 1 1 | 3 44 5 3 | 67 154 | 72869 | -0.047439 | | 4 1 1 1 | 4 44 5 3 | 68 154 | 72870 | 0.047877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.196927 Printed all double excitations greater than 0.034925 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.6268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6941 % Double Excitation Contribution : 4.3059 % ||T1||/||T2|| : 4.7142 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.969011 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 6 1 3 | 12 116 | 67418 | 0.063115 | | 4 1 1 1 | 13 7 1 3 | 13 117 | 67561 | -0.053467 | | 2 1 3 1 | 13 6 1 3 | 124 116 | 67530 | -0.053467 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.195647 Printed all double excitations greater than 0.041501 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.5658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7364 % Double Excitation Contribution : 4.2636 % ||T1||/||T2|| : 4.7386 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 | | 0.675972 | | 3 2 | 1 1 | 81 | | 0.675972 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | -0.045497 | | 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | -0.045497 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.195690 Printed all double excitations greater than 0.041297 ******************************************************************************* -------------------------- 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. 65 Start vector guessed from diagonal ... selected element no. 81 Start vector guessed from diagonal ... selected element no.112 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6835206189 18.5995421763 2 0.9038467801 24.5949220005 3 0.9334538774 25.4005720994 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -109.449775087986666 @@ 4 2 -109.229448926774850 @@ 4 3 -109.199841829514313 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.5995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4190 % Double Excitation Contribution (+/-): 0.1105 % / 0.4705 % ||T1||/||T2|| : 13.0816 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.991300 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.021630 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.027404 | | 4 1 1 1 | 4 44 5 3 | 68 154 | (-) 72870 | -0.019040 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.199418 Printed all double excitations greater than 0.015244 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.5949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5175 % Double Excitation Contribution (+/-): 0.4214 % / 1.0611 % ||T1||/||T2|| : 8.1518 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.981510 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 6 1 3 | 12 116 | (-) 67418 | -0.030082 | | 4 1 1 1 | 13 7 1 3 | 13 117 | (-) 67561 | 0.027005 | | 2 1 3 1 | 13 6 1 3 | 124 116 | (-) 67530 | 0.027005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.198512 Printed all double excitations greater than 0.024352 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.4006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5518 % Double Excitation Contribution (+/-): 0.4716 % / 0.9766 % ||T1||/||T2|| : 8.2493 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 | | 0.677913 | | 3 2 | 1 1 | 81 | | 0.677913 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 3 | 95 63 | (-) 14107 | 0.005008 | | 3 2 1 1 | 5 1 4 3 | 98 63 | (-) 14110 | -0.006254 | | 3 2 1 1 | 3 1 5 3 | 127 63 | (-) 14139 | -0.006221 | | 3 2 1 1 | 1 2 3 4 | 63 95 | (-) 21307 | -0.005008 | | 3 2 1 1 | 1 5 3 4 | 63 98 | (-) 21985 | 0.006254 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.009464 | | 3 2 1 1 | 3 1 5 5 | 127 125 | (-) 28151 | -0.008858 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.009464 | | 3 2 1 1 | 1 3 3 5 | 63 127 | (-) 28539 | 0.006221 | | 3 2 1 1 | 1 3 5 5 | 125 127 | (-) 28601 | 0.008858 | | 4 2 2 1 | 9 1 1 3 | 164 63 | (-) 14176 | -0.005934 | | 4 2 2 1 | 1 1 1 5 | 156 125 | (-) 28180 | -0.005052 | | 1 2 3 1 | 41 1 1 3 | 212 63 | (-) 14224 | -0.006011 | | 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | 0.006659 | | 1 2 3 1 | 40 3 1 5 | 211 127 | (-) 28687 | 0.005164 | | 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | -0.006659 | | 3 1 1 2 | 3 1 5 1 | 127 156 | (-) 35157 | -0.005164 | | 3 1 1 2 | 1 2 3 1 | 63 157 | (-) 35319 | 0.006011 | | 3 1 1 2 | 1 17 5 1 | 125 172 | (-) 38771 | 0.005052 | | 3 1 1 2 | 1 25 3 1 | 63 180 | (-) 40517 | -0.005934 | | 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | 0.015345 | | 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | -0.017177 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | 0.013150 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | -0.014257 | | 4 1 1 1 | 8 27 1 4 | 8 192 | (+) 78206 | 0.005232 | | 4 1 1 1 | 8 27 1 4 | 8 192 | (-) 78206 | -0.005593 | | 4 1 1 1 | 10 27 1 4 | 10 192 | (+) 78208 | -0.008211 | | 4 1 1 1 | 10 27 1 4 | 10 192 | (-) 78208 | 0.008275 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | 0.011647 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.012996 | | 4 1 1 1 | 3 27 2 4 | 19 192 | (+) 78217 | -0.005661 | | 4 1 1 1 | 3 27 2 4 | 19 192 | (-) 78217 | 0.006187 | | 4 1 1 1 | 11 27 4 4 | 59 192 | (-) 78257 | 0.007880 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | -0.016995 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | 0.022497 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | -0.005972 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | 0.005042 | | 4 1 1 1 | 16 27 4 4 | 64 192 | (+) 78262 | 0.014184 | | 4 1 1 1 | 16 27 4 4 | 64 192 | (-) 78262 | -0.017962 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | -0.006250 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | 0.007810 | | 4 1 1 1 | 5 27 5 4 | 69 192 | (+) 78267 | 0.006152 | | 4 1 1 1 | 5 27 5 4 | 69 192 | (-) 78267 | -0.007182 | | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.012342 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | -0.012727 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | 0.014621 | | 4 1 1 1 | 6 28 1 4 | 6 193 | (+) 78346 | 0.008247 | | 4 1 1 1 | 6 28 1 4 | 6 193 | (-) 78346 | -0.008639 | | 4 1 1 1 | 8 28 1 4 | 8 193 | (+) 78348 | 0.008422 | | 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | -0.008552 | | 4 1 1 1 | 2 45 3 5 | 34 265 | (+) 88598 | -0.005600 | | 4 1 1 1 | 2 45 3 5 | 34 265 | (-) 88598 | 0.007057 | | 4 1 1 1 | 5 45 3 5 | 37 265 | (+) 88601 | 0.005457 | | 4 1 1 1 | 3 46 1 5 | 3 266 | (+) 88709 | 0.014184 | | 4 1 1 1 | 3 46 1 5 | 3 266 | (-) 88709 | -0.017962 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | -0.006250 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | 0.007810 | | 4 1 1 1 | 8 46 1 5 | 8 266 | (+) 88714 | 0.006152 | | 4 1 1 1 | 8 46 1 5 | 8 266 | (-) 88714 | -0.007182 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.012342 | | 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | 0.014621 | | 4 1 1 1 | 8 46 4 5 | 56 266 | (-) 88762 | -0.008639 | | 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | -0.008552 | | 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | 0.012727 | | 4 1 1 1 | 6 53 5 5 | 70 273 | (+) 89770 | -0.008247 | | 3 1 2 1 | 15 26 1 4 | 95 191 | (+) 78151 | -0.005600 | | 3 1 2 1 | 15 26 1 4 | 95 191 | (-) 78151 | 0.007057 | | 3 1 2 1 | 18 26 1 4 | 98 191 | (+) 78154 | 0.005457 | | 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | 0.015345 | | 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | -0.017177 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | 0.013150 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | -0.014257 | | 3 1 2 1 | 9 45 1 5 | 89 265 | (+) 88653 | 0.005232 | | 3 1 2 1 | 9 45 1 5 | 89 265 | (-) 88653 | -0.005593 | | 3 1 2 1 | 11 45 1 5 | 91 265 | (+) 88655 | -0.008211 | | 3 1 2 1 | 11 45 1 5 | 91 265 | (-) 88655 | 0.008275 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | 0.011647 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | -0.012996 | | 3 1 2 1 | 20 45 1 5 | 100 265 | (+) 88664 | -0.005661 | | 3 1 2 1 | 20 45 1 5 | 100 265 | (-) 88664 | 0.006187 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.013721 | | 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | 0.016395 | | 3 1 2 1 | 7 46 1 5 | 87 266 | (-) 88793 | -0.009016 | | 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | -0.010061 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.013721 | | 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | 0.016395 | | 2 1 3 1 | 6 27 1 4 | 117 192 | (-) 78315 | -0.009016 | | 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | -0.010061 | | 2 1 3 1 | 29 45 1 5 | 140 265 | (-) 88704 | 0.007880 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | -0.016995 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | 0.022497 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | -0.005972 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | 0.005042 | | 4 2 1 2 | 2 3 3 1 | 34 278 | (+) 90444 | -0.008422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.198547 Printed all double excitations greater than 0.004814 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 : -110.1332957068861589 Iter. 1: Coupled cluster CCSD energy : -110.1395538033219452 Iter. 2: Coupled cluster CCSD energy : -110.1434701256445123 Iter. 3: Coupled cluster CCSD energy : -110.1434463199179703 Iter. 4: Coupled cluster CCSD energy : -110.1433814084611669 Iter. 5: Coupled cluster CCSD energy : -110.1433874770320500 Iter. 6: Coupled cluster CCSD energy : -110.1433882591026645 Iter. 7: Coupled cluster CCSD energy : -110.1433878763979521 Iter. 8: Coupled cluster CCSD energy : -110.1433878625349791 Iter. 9: Coupled cluster CCSD energy : -110.1433878748984085 Iter. 10: Coupled cluster CCSD energy : -110.1433878746762645 CCSD energy converged to within 0.10D-07 is -110.143387874676 Final 2-norm of the CC vector function: 2.24145059D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -109.7103149627 Total RSTAR energy: -110.1332957069 Total CCSD energy: -110.1433878747 +--------------------------------------------+ ! 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 0.4066742584 11.0661694931 2 0.4606310983 12.5344097962 3 0.5957896342 16.2122606450 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -109.736713616295006 @@ 1 2 -109.682756776327494 @@ 1 3 -109.547598240460630 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3053 % Double Excitation Contribution : 3.6947 % ||T1||/||T2|| : 5.1055 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 | | 0.974127 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.064510 | | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.084614 | | 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.048883 | | 1 1 1 1 | 6 1 5 5 | 226 221 | 25646 | 0.058555 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.196271 Printed all double excitations greater than 0.038443 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3899 % Double Excitation Contribution : 3.6101 % ||T1||/||T2|| : 5.1672 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 | | 0.965563 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.062998 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.102231 | | 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | 0.074762 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.196357 Printed all double excitations greater than 0.038001 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2123 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8609 % Double Excitation Contribution : 4.1391 % ||T1||/||T2|| : 4.8125 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 166 | | -0.932308 | | 1 1 | 3 5 | 223 | | -0.240550 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 166 166 | 13861 | -0.059986 | | 1 1 1 1 | 3 1 4 4 | 168 166 | 14194 | -0.043197 | | 1 1 1 1 | 7 1 4 4 | 172 166 | 14872 | 0.042056 | | 1 1 1 1 | 2 1 5 4 | 222 166 | 24697 | 0.053171 | | 2 1 2 1 | 3 1 1 4 | 278 166 | 38669 | 0.041774 | | 3 1 3 1 | 3 1 1 4 | 309 166 | 47752 | 0.041774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.195817 Printed all double excitations greater than 0.040690 -------------------------- 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 0.3778808263 10.2826603507 2 0.4287654179 11.6673005237 3 0.5610442419 15.2667904261 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -109.765507048352902 @@ 1 2 -109.714622456728648 @@ 1 3 -109.582343632739438 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3183 % Double Excitation Contribution (+/-): 0.1254 % / 0.5562 % ||T1||/||T2|| : 12.0706 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 | | 0.869233 | | 1 1 | 2 5 | 222 | | 0.451562 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.023368 | | 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.017124 | | 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | 0.025046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.199317 Printed all double excitations greater than 0.016513 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1151 % Double Excitation Contribution (+/-): 0.1288 % / 0.7560 % ||T1||/||T2|| : 10.5836 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 | | -0.453503 | | 1 1 | 2 5 | 222 | | 0.855702 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.046500 | | 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.028795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.199113 Printed all double excitations greater than 0.018813 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8562 % Double Excitation Contribution (+/-): 0.3461 % / 0.7977 % ||T1||/||T2|| : 9.2966 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 166 | | -0.920311 | | 1 1 | 3 5 | 223 | | -0.260103 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 222 166 | (+) 24697 | 0.024142 | | 1 1 1 1 | 2 1 5 4 | 222 166 | (-) 24697 | 0.023604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.198853 Printed all double excitations greater than 0.021390 ******************************************************************************* -------------------------- 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 0.3953820253 10.7588921999 2 0.5834653403 15.8768995483 3 0.6078759481 16.5411459764 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -109.748005849386587 @@ 2 2 -109.559922534370642 @@ 2 3 -109.535511926552303 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6615 % Double Excitation Contribution : 4.3385 % ||T1||/||T2|| : 4.6957 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 | | 0.970486 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.081824 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.104725 | | 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.051365 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.076199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.195613 Printed all double excitations greater than 0.041658 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6448 % Double Excitation Contribution : 3.3552 % ||T1||/||T2|| : 5.3670 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 126 | | 0.959762 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.046060 | | 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.066300 | | 2 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.040503 | | 2 1 1 1 | 27 23 3 4 | 89 188 | 42351 | 0.048728 | | 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.046685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.196616 Printed all double excitations greater than 0.036634 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6551 % Double Excitation Contribution : 4.3449 % ||T1||/||T2|| : 4.6921 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 | | 0.950113 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 31 30 3 3 | 93 140 | 31507 | 0.059681 | | 2 1 1 1 | 25 30 5 3 | 149 140 | 31563 | -0.056577 | | 2 1 1 1 | 29 30 5 3 | 153 140 | 31567 | 0.048222 | | 2 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.046468 | | 1 1 2 1 | 50 30 1 3 | 205 140 | 31619 | -0.049067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.195607 Printed all double excitations greater than 0.041689 ******************************************************************************* -------------------------- 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 0.3688300146 10.0363752350 2 0.5248673939 14.2823683138 3 0.6025556337 16.3963728562 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -109.774557860090866 @@ 2 2 -109.618520480810275 @@ 2 3 -109.540832240987172 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2076 % Double Excitation Contribution (+/-): 0.1019 % / 0.6905 % ||T1||/||T2|| : 11.1893 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 | | 0.949000 | | 2 1 | 3 5 | 127 | | 0.233052 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.026139 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.038927 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.018389 | | 1 1 2 1 | 49 21 1 4 | 204 186 | (-) 42014 | -0.029480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.199206 Printed all double excitations greater than 0.017803 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2824 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1395 % Double Excitation Contribution (+/-): 0.1322 % / 0.7283 % ||T1||/||T2|| : 10.7339 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 | | 0.244367 | | 2 1 | 2 5 | 126 | | 0.892393 | | 2 1 | 3 5 | 127 | | -0.312796 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.030293 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.030454 | | 2 1 1 1 | 26 23 3 4 | 88 188 | (-) 42350 | 0.018998 | | 2 1 1 1 | 27 23 3 4 | 89 188 | (-) 42351 | -0.019950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.199138 Printed all double excitations greater than 0.018552 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5172 % Double Excitation Contribution (+/-): 0.3883 % / 1.0945 % ||T1||/||T2|| : 8.1511 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 | | 0.962854 | | 2 1 | 3 4 | 96 | | 0.212318 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | -0.028074 | | 2 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | 0.028802 | | 2 1 1 1 | 29 30 5 3 | 153 140 | (-) 31567 | -0.024582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.198512 Printed all double excitations greater than 0.024354 ******************************************************************************* -------------------------- 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 0.3953820253 10.7588921999 2 0.5834653403 15.8768995482 3 0.6078759481 16.5411459764 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -109.748005849386516 @@ 3 2 -109.559922534371310 @@ 3 3 -109.535511926552260 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6615 % Double Excitation Contribution : 4.3385 % ||T1||/||T2|| : 4.6957 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 | | 0.970486 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.081824 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.104725 | | 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.051365 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.076199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.195613 Printed all double excitations greater than 0.041658 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6448 % Double Excitation Contribution : 3.3552 % ||T1||/||T2|| : 5.3670 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 126 | | 0.959762 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.046060 | | 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.066300 | | 3 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.040503 | | 3 1 1 1 | 27 23 3 4 | 89 188 | 42351 | 0.048728 | | 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.046685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.196616 Printed all double excitations greater than 0.036634 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6551 % Double Excitation Contribution : 4.3449 % ||T1||/||T2|| : 4.6921 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 | | 0.950113 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 31 30 3 3 | 93 140 | 31507 | 0.059681 | | 3 1 1 1 | 25 30 5 3 | 149 140 | 31563 | -0.056577 | | 3 1 1 1 | 29 30 5 3 | 153 140 | 31567 | 0.048222 | | 3 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.049067 | | 1 1 3 1 | 34 30 1 3 | 205 140 | 31619 | -0.046468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.195607 Printed all double excitations greater than 0.041689 ******************************************************************************* -------------------------- 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 0.3688300146 10.0363752350 2 0.5248673939 14.2823683138 3 0.6025556337 16.3963728562 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -109.774557860090852 @@ 3 2 -109.618520480810488 @@ 3 3 -109.540832240987143 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2076 % Double Excitation Contribution (+/-): 0.1019 % / 0.6905 % ||T1||/||T2|| : 11.1893 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 | | 0.949000 | | 3 1 | 3 5 | 127 | | 0.233052 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.026139 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.038927 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.018389 | | 1 1 3 1 | 33 21 1 4 | 204 186 | (-) 42014 | -0.029480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.199206 Printed all double excitations greater than 0.017803 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2824 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1395 % Double Excitation Contribution (+/-): 0.1322 % / 0.7283 % ||T1||/||T2|| : 10.7339 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 | | 0.244367 | | 3 1 | 2 5 | 126 | | 0.892393 | | 3 1 | 3 5 | 127 | | -0.312796 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.030293 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.030454 | | 3 1 1 1 | 26 23 3 4 | 88 188 | (-) 42350 | 0.018998 | | 3 1 1 1 | 27 23 3 4 | 89 188 | (-) 42351 | -0.019950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.199138 Printed all double excitations greater than 0.018552 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5172 % Double Excitation Contribution (+/-): 0.3883 % / 1.0945 % ||T1||/||T2|| : 8.1511 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 | | 0.962854 | | 3 1 | 3 4 | 96 | | 0.212318 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | -0.028074 | | 3 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | 0.028802 | | 3 1 1 1 | 29 30 5 3 | 153 140 | (-) 31567 | -0.024582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.198512 Printed all double excitations greater than 0.024354 ******************************************************************************* -------------------------- 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 0.6950898875 18.9143579883 2 0.9071163102 24.6838904387 3 0.9387710187 25.5452588753 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -109.448297987211603 @@ 4 2 -109.236271564522340 @@ 4 3 -109.204616855965384 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.9144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1863 % Double Excitation Contribution : 4.8137 % ||T1||/||T2|| : 4.4468 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.972892 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.057806 | | 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | 0.046349 | | 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | 0.046349 | | 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.071199 | | 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | -0.079005 | | 4 1 1 1 | 3 44 5 3 | 67 154 | 72869 | -0.057094 | | 4 1 1 1 | 4 44 5 3 | 68 154 | 72870 | 0.061350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.195127 Printed all double excitations greater than 0.043880 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.6839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5821 % Double Excitation Contribution : 5.4179 % ||T1||/||T2|| : 4.1782 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.961077 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 6 1 3 | 12 116 | 67418 | 0.057196 | | 4 1 1 1 | 13 7 1 3 | 13 117 | 67561 | -0.048915 | | 2 1 3 1 | 13 6 1 3 | 124 116 | 67530 | -0.048915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.194507 Printed all double excitations greater than 0.046553 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.5453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7801 % Double Excitation Contribution : 8.2199 % ||T1||/||T2|| : 3.3415 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 | | 0.656516 | | 3 2 | 1 1 | 81 | | 0.656516 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.116555 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.076377 | | 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | 0.082398 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.076377 | | 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | 0.082398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9491 Printed all single excitations greater than 0.191604 Printed all double excitations greater than 0.057341 ******************************************************************************* -------------------------- 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 0.6797380245 18.4966125455 2 0.9057889121 24.6477701012 3 0.9349018126 25.4399724219 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -109.463649850223419 @@ 4 2 -109.237598962541185 @@ 4 3 -109.208486062053325 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.4966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1208 % Double Excitation Contribution (+/-): 0.1077 % / 0.7715 % ||T1||/||T2|| : 10.6178 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.989918 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.029521 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.038239 | | 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.021010 | | 4 1 1 1 | 4 44 5 3 | 68 154 | (-) 72870 | -0.027306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.199119 Printed all double excitations greater than 0.018753 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.6478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3266 % Double Excitation Contribution (+/-): 0.3582 % / 1.3153 % ||T1||/||T2|| : 7.6653 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.979383 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 12 6 1 3 | 12 116 | (-) 67418 | -0.027429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198320 Printed all double excitations greater than 0.025872 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.4400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2645 % Double Excitation Contribution (+/-): 0.3909 % / 1.3446 % ||T1||/||T2|| : 7.5247 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 | | 0.674279 | | 3 2 | 1 1 | 81 | | 0.674279 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.029921 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.029921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.198257 Printed all double excitations greater than 0.026348 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 : -110.1433878746762645 Iter. 1: Coupled cluster CC3 energy : -110.1525518515980764 Iter. 2: Coupled cluster CC3 energy : -110.1526476811104374 Iter. 3: Coupled cluster CC3 energy : -110.1527929910678552 Iter. 4: Coupled cluster CC3 energy : -110.1528122779035783 Iter. 5: Coupled cluster CC3 energy : -110.1528062745752408 Iter. 6: Coupled cluster CC3 energy : -110.1528065345962091 Iter. 7: Coupled cluster CC3 energy : -110.1528068127990707 Iter. 8: Coupled cluster CC3 energy : -110.1528067652925955 Iter. 9: Coupled cluster CC3 energy : -110.1528067673583564 CC3 energy converged to within 0.10D-07 is -110.152806767358 Final 2-norm of the CC vector function: 2.25071714D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -109.7103149627 Total RSTAR energy: -110.1433878747 Total CC3 energy: -110.1528067674 +--------------------------------------------+ ! 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= 0.595790 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4051986674 11.0260166198 2 0.4590762393 12.4920999305 3 0.5920670914 16.1109651035 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -109.747608099966556 @@ 1 2 -109.693730528014484 @@ 1 3 -109.560739675910114 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0260 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4412 % Double Excitation Contribution : 4.5588 % ||T1||/||T2|| : 4.5756 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 | | 0.969801 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 221 166 | 24476 | 0.046076 | | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.075002 | | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.094328 | | 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.054235 | | 1 1 1 1 | 6 1 5 5 | 226 221 | 25646 | 0.061437 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.195388 Printed all double excitations greater than 0.042703 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7896 % Double Excitation Contribution : 4.2104 % ||T1||/||T2|| : 4.7698 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 | | 0.962648 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.068196 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.111698 | | 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | 0.078570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.195744 Printed all double excitations greater than 0.041038 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4368 % Double Excitation Contribution : 5.5632 % ||T1||/||T2|| : 4.1201 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 166 | | -0.934967 | | 1 1 | 3 5 | 223 | | -0.198161 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 166 166 | 13861 | -0.076716 | | 1 1 1 1 | 3 1 4 4 | 168 166 | 14194 | -0.051817 | | 1 1 1 1 | 7 1 4 4 | 172 166 | 14872 | 0.048543 | | 1 1 1 1 | 2 1 5 4 | 222 166 | 24697 | 0.072643 | | 1 1 1 1 | 6 1 5 4 | 226 166 | 25591 | -0.048586 | | 2 1 2 1 | 3 1 1 4 | 278 166 | 38669 | 0.049697 | | 3 1 3 1 | 3 1 1 4 | 309 166 | 47752 | 0.049697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.194357 Printed all double excitations greater than 0.047173 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= 0.592067 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.405197 11.025982 2 0.459074 12.492044 3 0.592061 16.110793 Converged root to diff. 0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -109.560746016450224 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0260 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4412 % Double Excitation Contribution : 4.5588 % ||T1||/||T2|| : 4.5756 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 | | 0.969801 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 221 166 | 24476 | 0.046075 | | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.075002 | | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.094327 | | 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.054235 | | 1 1 1 1 | 6 1 5 5 | 226 221 | 25646 | 0.061437 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.195388 Printed all double excitations greater than 0.042703 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7896 % Double Excitation Contribution : 4.2104 % ||T1||/||T2|| : 4.7698 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 | | 0.962648 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.068197 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.111698 | | 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | 0.078570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.195744 Printed all double excitations greater than 0.041038 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4368 % Double Excitation Contribution : 5.5632 % ||T1||/||T2|| : 4.1201 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 166 | | -0.934968 | | 1 1 | 3 5 | 223 | | -0.198162 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 166 166 | 13861 | -0.076716 | | 1 1 1 1 | 3 1 4 4 | 168 166 | 14194 | -0.051817 | | 1 1 1 1 | 7 1 4 4 | 172 166 | 14872 | 0.048543 | | 1 1 1 1 | 2 1 5 4 | 222 166 | 24697 | 0.072642 | | 1 1 1 1 | 6 1 5 4 | 226 166 | 25591 | -0.048586 | | 2 1 2 1 | 3 1 1 4 | 278 166 | 38669 | 0.049697 | | 3 1 3 1 | 3 1 1 4 | 309 166 | 47752 | 0.049697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.194357 Printed all double excitations greater than 0.047173 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= 0.459074 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.405230 11.026875 2 0.459081 12.492221 Converged root to diff. -0.000007 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -109.693726073376510 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4821 % Double Excitation Contribution : 4.5179 % ||T1||/||T2|| : 4.5972 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 | | 0.970011 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 221 166 | 24476 | 0.045511 | | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.074453 | | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.093835 | | 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.054003 | | 1 1 1 1 | 6 1 5 5 | 226 221 | 25646 | 0.061331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.195430 Printed all double excitations greater than 0.042511 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4922 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8166 % Double Excitation Contribution : 4.1834 % ||T1||/||T2|| : 4.7858 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 | | 0.962793 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.067945 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.111232 | | 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | 0.078439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.195772 Printed all double excitations greater than 0.040907 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.405230 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.405244 11.027241 Converged root to diff. -0.000013 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -109.747563090574246 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4970 % Double Excitation Contribution : 4.5030 % ||T1||/||T2|| : 4.6051 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 | | 0.970086 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 221 166 | 24476 | 0.045309 | | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.074253 | | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.093655 | | 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.053925 | | 1 1 1 1 | 6 1 5 5 | 226 221 | 25646 | 0.061294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.195445 Printed all double excitations greater than 0.042441 -------------------------- 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= 0.561044 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3777804712 10.2799295489 2 0.4285151068 11.6604892102 3 0.5594202640 15.2225997375 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -109.775026296156099 @@ 1 2 -109.724291660586019 @@ 1 3 -109.593386503396090 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1748 % Double Excitation Contribution (+/-): 0.1572 % / 0.6680 % ||T1||/||T2|| : 10.9626 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 | | 0.872646 | | 1 1 | 2 5 | 222 | | 0.443448 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.027152 | | 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.018442 | | 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | 0.026876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.199173 Printed all double excitations greater than 0.018168 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9221 % Double Excitation Contribution (+/-): 0.1622 % / 0.9158 % ||T1||/||T2|| : 9.5797 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 | | -0.437027 | | 1 1 | 2 5 | 222 | | 0.863444 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.052834 | | 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.030324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.198919 Printed all double excitations greater than 0.020765 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2226 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4571 % Double Excitation Contribution (+/-): 0.4930 % / 1.0499 % ||T1||/||T2|| : 7.9883 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 166 | | -0.923909 | | 1 1 | 3 5 | 223 | | -0.243233 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 222 166 | (+) 24697 | 0.032678 | | 1 1 1 1 | 2 1 5 4 | 222 166 | (-) 24697 | 0.031822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.198451 Printed all double excitations greater than 0.024843 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= 0.559420 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.377779 10.279890 2 0.428513 11.660436 3 0.559416 15.222474 Converged root to diff. 0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -109.593391123607930 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1748 % Double Excitation Contribution (+/-): 0.1573 % / 0.6680 % ||T1||/||T2|| : 10.9625 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 | | 0.872649 | | 1 1 | 2 5 | 222 | | 0.443442 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.027152 | | 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.018442 | | 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | 0.026876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.199173 Printed all double excitations greater than 0.018169 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9221 % Double Excitation Contribution (+/-): 0.1622 % / 0.9158 % ||T1||/||T2|| : 9.5797 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 | | -0.437023 | | 1 1 | 2 5 | 222 | | 0.863446 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.052834 | | 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.030324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.198919 Printed all double excitations greater than 0.020765 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4571 % Double Excitation Contribution (+/-): 0.4930 % / 1.0499 % ||T1||/||T2|| : 7.9883 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 166 | | -0.923909 | | 1 1 | 3 5 | 223 | | -0.243233 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 222 166 | (+) 24697 | 0.032678 | | 1 1 1 1 | 2 1 5 4 | 222 166 | (-) 24697 | 0.031822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.198451 Printed all double excitations greater than 0.024843 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= 0.428513 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.377766 10.279534 2 0.428491 11.659832 Converged root to diff. 0.000022 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -109.724315823883344 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1805 % Double Excitation Contribution (+/-): 0.1560 % / 0.6636 % ||T1||/||T2|| : 11.0011 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 | | 0.872533 | | 1 1 | 2 5 | 222 | | 0.443748 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.026963 | | 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.018391 | | 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | 0.026806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.199179 Printed all double excitations greater than 0.018105 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9305 % Double Excitation Contribution (+/-): 0.1607 % / 0.9088 % ||T1||/||T2|| : 9.6177 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 | | -0.437678 | | 1 1 | 2 5 | 222 | | 0.863172 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.052521 | | 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.030270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.198928 Printed all double excitations greater than 0.020683 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.377766 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.377761 10.279411 Converged root to diff. 0.000005 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -109.775045369209693 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1823 % Double Excitation Contribution (+/-): 0.1555 % / 0.6622 % ||T1||/||T2|| : 11.0131 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 | | 0.872556 | | 1 1 | 2 5 | 222 | | 0.443729 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.026913 | | 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.018375 | | 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | 0.026786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.199181 Printed all double excitations greater than 0.018086 ******************************************************************************* -------------------------- 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= 0.607876 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3942237569 10.7273741130 2 0.5822356359 15.8434375888 3 0.6043345288 16.4447790544 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -109.758583010484628 @@ 2 2 -109.570571131474338 @@ 2 3 -109.548472238563676 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8005 % Double Excitation Contribution : 5.1995 % ||T1||/||T2|| : 4.2700 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 | | 0.965936 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.093120 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.115499 | | 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.055219 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.079784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.194731 Printed all double excitations greater than 0.045605 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9622 % Double Excitation Contribution : 4.0378 % ||T1||/||T2|| : 4.8750 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 126 | | 0.955974 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.053104 | | 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.074917 | | 2 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.043991 | | 2 1 1 1 | 27 23 3 4 | 89 188 | 42351 | 0.051744 | | 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.052738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.195921 Printed all double excitations greater than 0.040189 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1027 % Double Excitation Contribution : 5.8973 % ||T1||/||T2|| : 3.9946 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 | | 0.942454 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 31 30 3 3 | 93 140 | 31507 | 0.076674 | | 2 1 1 1 | 25 30 5 3 | 149 140 | 31563 | -0.075899 | | 2 1 1 1 | 29 30 5 3 | 153 140 | 31567 | 0.057694 | | 2 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.054703 | | 1 1 2 1 | 50 30 1 3 | 205 140 | 31619 | -0.057435 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.194013 Printed all double excitations greater than 0.048569 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= 0.604335 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.394223 10.727356 2 0.582236 15.843445 3 0.604337 16.444834 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -109.548470225256722 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8005 % Double Excitation Contribution : 5.1995 % ||T1||/||T2|| : 4.2700 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 | | 0.965937 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.093119 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.115499 | | 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.055218 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.079784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.194731 Printed all double excitations greater than 0.045605 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9622 % Double Excitation Contribution : 4.0378 % ||T1||/||T2|| : 4.8750 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 126 | | 0.955971 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.053103 | | 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.074916 | | 2 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.043991 | | 2 1 1 1 | 27 23 3 4 | 89 188 | 42351 | 0.051744 | | 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.052738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.195921 Printed all double excitations greater than 0.040189 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1046 % Double Excitation Contribution : 5.8954 % ||T1||/||T2|| : 3.9953 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 | | 0.942463 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 31 30 3 3 | 93 140 | 31507 | 0.076650 | | 2 1 1 1 | 25 30 5 3 | 149 140 | 31563 | -0.075880 | | 2 1 1 1 | 29 30 5 3 | 153 140 | 31567 | 0.057686 | | 2 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.054693 | | 1 1 2 1 | 50 30 1 3 | 205 140 | 31619 | -0.057425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.194015 Printed all double excitations greater than 0.048561 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= 0.582236 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.394226 10.727442 2 0.582245 15.843703 Converged root to diff. -0.000009 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -109.570561368636760 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8077 % Double Excitation Contribution : 5.1923 % ||T1||/||T2|| : 4.2731 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 | | 0.965976 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.093019 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.115402 | | 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.055195 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.079761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.194739 Printed all double excitations greater than 0.045573 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9669 % Double Excitation Contribution : 4.0331 % ||T1||/||T2|| : 4.8780 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 126 | | 0.955995 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.053051 | | 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.074859 | | 2 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.043970 | | 2 1 1 1 | 27 23 3 4 | 89 188 | 42351 | 0.051728 | | 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.052697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.195925 Printed all double excitations greater than 0.040165 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.394226 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.394237 10.727724 Converged root to diff. -0.000010 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -109.758570154066220 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8609 % Double Excitation Contribution : 5.1391 % ||T1||/||T2|| : 4.2963 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 | | 0.966261 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.092277 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.114698 | | 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.054988 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.079599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.194793 Printed all double excitations greater than 0.045339 ******************************************************************************* -------------------------- 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= 0.602556 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3687892433 10.0352657906 2 0.5242245910 14.2648767590 3 0.5993182357 16.3082787765 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -109.784017524107966 @@ 2 2 -109.628582176323135 @@ 2 3 -109.553488531628432 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0481 % Double Excitation Contribution (+/-): 0.1269 % / 0.8250 % ||T1||/||T2|| : 10.2005 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 | | 0.948552 | | 2 1 | 3 5 | 127 | | 0.232825 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.029697 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.043142 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.019802 | | 1 1 2 1 | 49 21 1 4 | 204 186 | (-) 42014 | -0.031025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.199046 Printed all double excitations greater than 0.019513 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9531 % Double Excitation Contribution (+/-): 0.1585 % / 0.8883 % ||T1||/||T2|| : 9.7224 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 | | 0.241898 | | 2 1 | 2 5 | 126 | | 0.892490 | | 2 1 | 3 5 | 127 | | -0.311890 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.035294 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.034264 | | 2 1 1 1 | 26 23 3 4 | 88 188 | (-) 42350 | 0.020891 | | 2 1 1 1 | 27 23 3 4 | 89 188 | (-) 42351 | -0.021223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.198950 Printed all double excitations greater than 0.020463 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9569 % Double Excitation Contribution (+/-): 0.5473 % / 1.4958 % ||T1||/||T2|| : 6.9242 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 | | 0.960193 | | 2 1 | 3 4 | 96 | | 0.211115 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | -0.036254 | | 2 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | 0.038707 | | 2 1 1 1 | 29 30 5 3 | 153 140 | (-) 31567 | -0.029483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.197946 Printed all double excitations greater than 0.028587 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= 0.599318 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.368786 10.035178 2 0.524223 14.264824 3 0.599307 16.307979 Converged root to diff. 0.000011 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -109.553499563989007 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0481 % Double Excitation Contribution (+/-): 0.1269 % / 0.8250 % ||T1||/||T2|| : 10.2005 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 | | 0.948553 | | 2 1 | 3 5 | 127 | | 0.232824 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.029697 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.043142 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.019803 | | 1 1 2 1 | 49 21 1 4 | 204 186 | (-) 42014 | -0.031025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.199046 Printed all double excitations greater than 0.019513 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9532 % Double Excitation Contribution (+/-): 0.1585 % / 0.8883 % ||T1||/||T2|| : 9.7224 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 | | 0.241888 | | 2 1 | 2 5 | 126 | | 0.892491 | | 2 1 | 3 5 | 127 | | -0.311892 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.035294 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.034264 | | 2 1 1 1 | 26 23 3 4 | 88 188 | (-) 42350 | 0.020891 | | 2 1 1 1 | 27 23 3 4 | 89 188 | (-) 42351 | -0.021223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.198950 Printed all double excitations greater than 0.020463 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9569 % Double Excitation Contribution (+/-): 0.5473 % / 1.4958 % ||T1||/||T2|| : 6.9242 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 | | 0.960193 | | 2 1 | 3 4 | 96 | | 0.211114 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | -0.036254 | | 2 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | 0.038707 | | 2 1 1 1 | 29 30 5 3 | 153 140 | (-) 31567 | -0.029483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.197946 Printed all double excitations greater than 0.028587 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= 0.524223 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.368774 10.034861 2 0.524244 14.265414 Converged root to diff. -0.000022 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -109.628562437415866 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0519 % Double Excitation Contribution (+/-): 0.1262 % / 0.8219 % ||T1||/||T2|| : 10.2210 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 | | 0.948579 | | 2 1 | 3 5 | 127 | | 0.232777 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.029609 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.043036 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.019777 | | 1 1 2 1 | 49 21 1 4 | 204 186 | (-) 42014 | -0.030999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.199050 Printed all double excitations greater than 0.019474 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2654 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9569 % Double Excitation Contribution (+/-): 0.1579 % / 0.8852 % ||T1||/||T2|| : 9.7400 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 | | 0.241849 | | 2 1 | 2 5 | 126 | | 0.892534 | | 2 1 | 3 5 | 127 | | -0.311886 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.035200 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.034192 | | 2 1 1 1 | 26 23 3 4 | 88 188 | (-) 42350 | 0.020863 | | 2 1 1 1 | 27 23 3 4 | 89 188 | (-) 42351 | -0.021207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.198954 Printed all double excitations greater than 0.020426 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.368774 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.368752 10.034258 Converged root to diff. 0.000022 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -109.784054553269087 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0598 % Double Excitation Contribution (+/-): 0.1250 % / 0.8152 % ||T1||/||T2|| : 10.2647 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 | | 0.948648 | | 2 1 | 3 5 | 127 | | 0.232679 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.029407 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.042799 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.019713 | | 1 1 2 1 | 49 21 1 4 | 204 186 | (-) 42014 | -0.030936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.199058 Printed all double excitations greater than 0.019392 ******************************************************************************* -------------------------- 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= 0.607876 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3942237569 10.7273741130 2 0.5822356359 15.8434375888 3 0.6043345288 16.4447790544 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -109.758583010484642 @@ 3 2 -109.570571131473315 @@ 3 3 -109.548472238563647 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8005 % Double Excitation Contribution : 5.1995 % ||T1||/||T2|| : 4.2700 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 | | 0.965936 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.093120 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.115499 | | 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.055219 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.079784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.194731 Printed all double excitations greater than 0.045605 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9622 % Double Excitation Contribution : 4.0378 % ||T1||/||T2|| : 4.8750 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 126 | | 0.955974 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.053104 | | 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.074917 | | 3 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.043991 | | 3 1 1 1 | 27 23 3 4 | 89 188 | 42351 | 0.051744 | | 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.052738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.195921 Printed all double excitations greater than 0.040189 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1027 % Double Excitation Contribution : 5.8973 % ||T1||/||T2|| : 3.9946 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 | | 0.942454 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 31 30 3 3 | 93 140 | 31507 | 0.076674 | | 3 1 1 1 | 25 30 5 3 | 149 140 | 31563 | -0.075899 | | 3 1 1 1 | 29 30 5 3 | 153 140 | 31567 | 0.057694 | | 3 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.057435 | | 1 1 3 1 | 34 30 1 3 | 205 140 | 31619 | -0.054703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.194013 Printed all double excitations greater than 0.048569 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= 0.604335 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.394223 10.727356 2 0.582236 15.843445 3 0.604337 16.444834 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -109.548470225256693 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8005 % Double Excitation Contribution : 5.1995 % ||T1||/||T2|| : 4.2700 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 | | 0.965937 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.093119 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.115499 | | 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.055218 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.079784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.194731 Printed all double excitations greater than 0.045605 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9622 % Double Excitation Contribution : 4.0378 % ||T1||/||T2|| : 4.8750 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 126 | | 0.955971 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.053103 | | 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.074916 | | 3 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.043991 | | 3 1 1 1 | 27 23 3 4 | 89 188 | 42351 | 0.051744 | | 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.052738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.195921 Printed all double excitations greater than 0.040189 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1046 % Double Excitation Contribution : 5.8954 % ||T1||/||T2|| : 3.9953 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 | | 0.942463 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 31 30 3 3 | 93 140 | 31507 | 0.076650 | | 3 1 1 1 | 25 30 5 3 | 149 140 | 31563 | -0.075880 | | 3 1 1 1 | 29 30 5 3 | 153 140 | 31567 | 0.057686 | | 3 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.057425 | | 1 1 3 1 | 34 30 1 3 | 205 140 | 31619 | -0.054693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.194015 Printed all double excitations greater than 0.048561 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= 0.582236 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.394226 10.727442 2 0.582245 15.843703 Converged root to diff. -0.000009 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -109.570561368635765 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8077 % Double Excitation Contribution : 5.1923 % ||T1||/||T2|| : 4.2731 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 | | 0.965976 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.093019 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.115402 | | 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.055195 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.079761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.194739 Printed all double excitations greater than 0.045573 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9669 % Double Excitation Contribution : 4.0331 % ||T1||/||T2|| : 4.8780 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 126 | | 0.955995 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.053051 | | 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.074859 | | 3 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.043970 | | 3 1 1 1 | 27 23 3 4 | 89 188 | 42351 | 0.051728 | | 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.052697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.195925 Printed all double excitations greater than 0.040165 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.394226 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.394237 10.727724 Converged root to diff. -0.000010 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -109.758570154066234 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8609 % Double Excitation Contribution : 5.1391 % ||T1||/||T2|| : 4.2963 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 | | 0.966261 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.092277 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.114698 | | 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.054988 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.079599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.194793 Printed all double excitations greater than 0.045339 ******************************************************************************* -------------------------- 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= 0.602556 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3687892433 10.0352657906 2 0.5242245910 14.2648767590 3 0.5993182357 16.3082787765 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -109.784017524107966 @@ 3 2 -109.628582176322453 @@ 3 3 -109.553488531628417 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0481 % Double Excitation Contribution (+/-): 0.1269 % / 0.8250 % ||T1||/||T2|| : 10.2005 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 | | 0.948552 | | 3 1 | 3 5 | 127 | | 0.232825 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.029697 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.043142 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.019802 | | 1 1 3 1 | 33 21 1 4 | 204 186 | (-) 42014 | -0.031025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.199046 Printed all double excitations greater than 0.019513 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9531 % Double Excitation Contribution (+/-): 0.1585 % / 0.8883 % ||T1||/||T2|| : 9.7224 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 | | 0.241898 | | 3 1 | 2 5 | 126 | | 0.892490 | | 3 1 | 3 5 | 127 | | -0.311890 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.035294 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.034264 | | 3 1 1 1 | 26 23 3 4 | 88 188 | (-) 42350 | 0.020891 | | 3 1 1 1 | 27 23 3 4 | 89 188 | (-) 42351 | -0.021223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.198950 Printed all double excitations greater than 0.020463 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9569 % Double Excitation Contribution (+/-): 0.5473 % / 1.4958 % ||T1||/||T2|| : 6.9242 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 | | 0.960193 | | 3 1 | 3 4 | 96 | | 0.211115 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | -0.036254 | | 3 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | 0.038707 | | 3 1 1 1 | 29 30 5 3 | 153 140 | (-) 31567 | -0.029483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.197946 Printed all double excitations greater than 0.028587 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= 0.599318 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.368786 10.035178 2 0.524223 14.264824 3 0.599307 16.307979 Converged root to diff. 0.000011 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -109.553499563988979 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0481 % Double Excitation Contribution (+/-): 0.1269 % / 0.8250 % ||T1||/||T2|| : 10.2005 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 | | 0.948553 | | 3 1 | 3 5 | 127 | | 0.232824 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.029697 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.043142 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.019803 | | 1 1 3 1 | 33 21 1 4 | 204 186 | (-) 42014 | -0.031025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.199046 Printed all double excitations greater than 0.019513 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9532 % Double Excitation Contribution (+/-): 0.1585 % / 0.8883 % ||T1||/||T2|| : 9.7224 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 | | 0.241888 | | 3 1 | 2 5 | 126 | | 0.892491 | | 3 1 | 3 5 | 127 | | -0.311892 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.035294 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.034264 | | 3 1 1 1 | 26 23 3 4 | 88 188 | (-) 42350 | 0.020891 | | 3 1 1 1 | 27 23 3 4 | 89 188 | (-) 42351 | -0.021223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.198950 Printed all double excitations greater than 0.020463 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9569 % Double Excitation Contribution (+/-): 0.5473 % / 1.4958 % ||T1||/||T2|| : 6.9242 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 | | 0.960193 | | 3 1 | 3 4 | 96 | | 0.211114 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | -0.036254 | | 3 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | 0.038707 | | 3 1 1 1 | 29 30 5 3 | 153 140 | (-) 31567 | -0.029483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.197946 Printed all double excitations greater than 0.028587 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= 0.524223 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.368774 10.034861 2 0.524244 14.265414 Converged root to diff. -0.000022 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -109.628562437415184 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0519 % Double Excitation Contribution (+/-): 0.1262 % / 0.8219 % ||T1||/||T2|| : 10.2210 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 | | 0.948579 | | 3 1 | 3 5 | 127 | | 0.232777 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.029609 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.043036 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.019777 | | 1 1 3 1 | 33 21 1 4 | 204 186 | (-) 42014 | -0.030999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.199050 Printed all double excitations greater than 0.019474 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2654 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9569 % Double Excitation Contribution (+/-): 0.1579 % / 0.8852 % ||T1||/||T2|| : 9.7400 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 | | 0.241849 | | 3 1 | 2 5 | 126 | | 0.892534 | | 3 1 | 3 5 | 127 | | -0.311886 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.035200 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.034192 | | 3 1 1 1 | 26 23 3 4 | 88 188 | (-) 42350 | 0.020863 | | 3 1 1 1 | 27 23 3 4 | 89 188 | (-) 42351 | -0.021207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.198954 Printed all double excitations greater than 0.020426 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.368774 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.368752 10.034258 Converged root to diff. 0.000022 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -109.784054553269087 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0598 % Double Excitation Contribution (+/-): 0.1250 % / 0.8152 % ||T1||/||T2|| : 10.2647 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 | | 0.948648 | | 3 1 | 3 5 | 127 | | 0.232679 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.029407 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.042799 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.019713 | | 1 1 3 1 | 33 21 1 4 | 204 186 | (-) 42014 | -0.030936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.199058 Printed all double excitations greater than 0.019392 ******************************************************************************* -------------------------- 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= 0.938771 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6930416617 18.8586229296 2 0.9018340949 24.5401540486 3 0.9284970226 25.2656892189 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -109.459765105674748 @@ 4 2 -109.250972672508126 @@ 4 3 -109.224309744790403 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.8586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8258 % Double Excitation Contribution : 6.1742 % ||T1||/||T2|| : 3.8983 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.965851 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.078418 | | 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | 0.057533 | | 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | 0.057533 | | 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.079724 | | 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | -0.085763 | | 4 1 1 1 | 3 44 5 3 | 67 154 | 72869 | -0.060433 | | 4 1 1 1 | 4 44 5 3 | 68 154 | 72870 | 0.063030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.193727 Printed all double excitations greater than 0.049696 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.5402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9837 % Double Excitation Contribution : 10.0163 % ||T1||/||T2|| : 2.9973 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.932098 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 125 94 | 21143 | 0.079149 | | 3 2 1 1 | 1 1 4 5 | 94 125 | 28118 | 0.079149 | | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.099127 | | 4 1 1 1 | 12 6 1 3 | 12 116 | 67418 | 0.071386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9467 Printed all single excitations greater than 0.189719 Printed all double excitations greater than 0.063297 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.2657 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.3645 % Double Excitation Contribution : 20.6355 % ||T1||/||T2|| : 1.9611 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 | | 0.600036 | | 3 2 | 1 1 | 81 | | 0.600036 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.270796 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.126964 | | 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | 0.144031 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.126964 | | 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | 0.144031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9312 Printed all single excitations greater than 0.178174 Printed all double excitations greater than 0.090853 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= 0.928497 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.693047 18.858769 2 0.901851 24.540617 3 0.928542 25.266914 Converged root to diff. -0.000045 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -109.224264716890815 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.8588 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8306 % Double Excitation Contribution : 6.1694 % ||T1||/||T2|| : 3.8999 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.965875 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.078323 | | 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | 0.057496 | | 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | 0.057496 | | 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.079705 | | 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | -0.085745 | | 4 1 1 1 | 3 44 5 3 | 67 154 | 72869 | -0.060425 | | 4 1 1 1 | 4 44 5 3 | 68 154 | 72870 | 0.063027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.193732 Printed all double excitations greater than 0.049677 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.5406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0170 % Double Excitation Contribution : 9.9830 % ||T1||/||T2|| : 3.0028 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.932315 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 125 94 | 21143 | 0.078884 | | 3 2 1 1 | 1 1 4 5 | 94 125 | 28118 | 0.078884 | | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.098617 | | 4 1 1 1 | 12 6 1 3 | 12 116 | 67418 | 0.071345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9468 Printed all single excitations greater than 0.189755 Printed all double excitations greater than 0.063192 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.2669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.4537 % Double Excitation Contribution : 20.5463 % ||T1||/||T2|| : 1.9665 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 | | 0.600489 | | 3 2 | 1 1 | 81 | | 0.600489 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.269779 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.126746 | | 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | 0.143723 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.126746 | | 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | 0.143723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9313 Printed all single excitations greater than 0.178274 Printed all double excitations greater than 0.090656 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= 0.901851 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.693058 18.859078 2 0.901892 24.541721 Converged root to diff. -0.000041 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -109.250915087755558 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.8591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8437 % Double Excitation Contribution : 6.1563 % ||T1||/||T2|| : 3.9043 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.965943 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.078081 | | 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | 0.057405 | | 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | 0.057405 | | 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.079622 | | 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | -0.085680 | | 4 1 1 1 | 3 44 5 3 | 67 154 | 72869 | -0.060401 | | 4 1 1 1 | 4 44 5 3 | 68 154 | 72870 | 0.063021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.193746 Printed all double excitations greater than 0.049624 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.5417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1016 % Double Excitation Contribution : 9.8984 % ||T1||/||T2|| : 3.0171 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.932850 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 125 94 | 21143 | 0.078203 | | 3 2 1 1 | 1 1 4 5 | 94 125 | 28118 | 0.078203 | | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.097303 | | 4 1 1 1 | 12 6 1 3 | 12 116 | 67418 | 0.071231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9471 Printed all single excitations greater than 0.189844 Printed all double excitations greater than 0.062924 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.693058 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.693150 18.861577 Converged root to diff. -0.000092 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -109.459656528569894 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.8616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9377 % Double Excitation Contribution : 6.0623 % ||T1||/||T2|| : 3.9364 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.966430 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.076397 | | 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | 0.056698 | | 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | 0.056698 | | 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.079064 | | 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | -0.085248 | | 4 1 1 1 | 3 44 5 3 | 67 154 | 72869 | -0.060244 | | 4 1 1 1 | 4 44 5 3 | 68 154 | 72870 | 0.062978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.193843 Printed all double excitations greater than 0.049243 ******************************************************************************* -------------------------- 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= 0.934902 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6793171545 18.4851600924 2 0.9012835778 24.5251737170 3 0.9301001228 25.3093117943 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -109.473489612824508 @@ 4 2 -109.251523189580723 @@ 4 3 -109.222706644593103 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.4852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9298 % Double Excitation Contribution (+/-): 0.1330 % / 0.9371 % ||T1||/||T2|| : 9.6147 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.988963 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.033844 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.042506 | | 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.022721 | | 4 1 1 1 | 4 44 5 3 | 68 154 | (-) 72870 | -0.028737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.198927 Printed all double excitations greater than 0.020690 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.5252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2876 % Double Excitation Contribution (+/-): 0.4994 % / 2.2130 % ||T1||/||T2|| : 5.9890 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.973900 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 125 94 | (-) 21143 | -0.041043 | | 3 2 1 1 | 1 1 4 5 | 94 125 | (-) 28118 | 0.041043 | | 4 1 1 1 | 12 6 1 3 | 12 116 | (-) 67418 | -0.035662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.197269 Printed all double excitations greater than 0.032939 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.3093 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2885 % Double Excitation Contribution (+/-): 0.5818 % / 2.1297 % ||T1||/||T2|| : 5.9900 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 | | 0.671438 | | 3 2 | 1 1 | 81 | | 0.671438 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.045808 | | 3 2 1 1 | 3 1 5 5 | 127 125 | (-) 28151 | -0.035860 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.045808 | | 3 2 1 1 | 1 3 5 5 | 125 127 | (-) 28601 | 0.035860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.197270 Printed all double excitations greater than 0.032933 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= 0.930100 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.679313 18.485041 2 0.901287 24.525270 3 0.930103 25.309397 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -109.222703500575207 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.4850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9298 % Double Excitation Contribution (+/-): 0.1330 % / 0.9371 % ||T1||/||T2|| : 9.6148 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.988963 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.033844 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.042505 | | 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.022721 | | 4 1 1 1 | 4 44 5 3 | 68 154 | (-) 72870 | -0.028737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.198927 Printed all double excitations greater than 0.020690 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.5253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2889 % Double Excitation Contribution (+/-): 0.4991 % / 2.2120 % ||T1||/||T2|| : 5.9904 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.973908 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 125 94 | (-) 21143 | -0.041030 | | 3 2 1 1 | 1 1 4 5 | 94 125 | (-) 28118 | 0.041030 | | 4 1 1 1 | 12 6 1 3 | 12 116 | (-) 67418 | -0.035647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.197270 Printed all double excitations greater than 0.032931 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.3094 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2898 % Double Excitation Contribution (+/-): 0.5814 % / 2.1288 % ||T1||/||T2|| : 5.9915 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 | | 0.671447 | | 3 2 | 1 1 | 81 | | 0.671447 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.045798 | | 3 2 1 1 | 3 1 5 5 | 127 125 | (-) 28151 | -0.035855 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.045798 | | 3 2 1 1 | 1 3 5 5 | 125 127 | (-) 28601 | 0.035855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.197271 Printed all double excitations greater than 0.032925 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= 0.901287 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.679315 18.485093 2 0.901322 24.526226 Converged root to diff. -0.000035 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -109.251484523567001 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.4851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9316 % Double Excitation Contribution (+/-): 0.1328 % / 0.9356 % ||T1||/||T2|| : 9.6230 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.988973 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.033803 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.042462 | | 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.022708 | | 4 1 1 1 | 4 44 5 3 | 68 154 | (-) 72870 | -0.028725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.198929 Printed all double excitations greater than 0.020672 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.5262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3060 % Double Excitation Contribution (+/-): 0.4974 % / 2.1966 % ||T1||/||T2|| : 6.0099 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.973990 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 125 94 | (-) 21143 | -0.040619 | | 3 2 1 1 | 1 1 4 5 | 94 125 | (-) 28118 | 0.040619 | | 4 1 1 1 | 12 6 1 3 | 12 116 | (-) 67418 | -0.035560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.197288 Printed all double excitations greater than 0.032827 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.679315 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.679309 18.484945 Converged root to diff. 0.000005 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -109.473497501355638 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.4849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9448 % Double Excitation Contribution (+/-): 0.1311 % / 0.9241 % ||T1||/||T2|| : 9.6833 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.989037 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.033468 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.042138 | | 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.022601 | | 4 1 1 1 | 4 44 5 3 | 68 154 | (-) 72870 | -0.028648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.198942 Printed all double excitations greater than 0.020545 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -109.7103149627 Total MP2 energy: -110.1319611345 Total CC2 energy: -110.1332957069 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4070697 | 11.07693 | 89341.477 | 97.14 | | ^1A1 | 2 | 0.4629425 | 12.59731 | 101604.141 | 97.48 | | ^1A1 | 3 | 0.5870623 | 15.97478 | 128845.285 | 95.77 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3779091 | 10.28343 | 82941.450 | 99.44 | | ^3A1 | 2 | 0.4292511 | 11.68052 | 94209.734 | 99.28 | | ^3A1 | 3 | 0.5565710 | 15.14507 | 122153.206 | 98.80 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3973185 | 10.81159 | 87201.339 | 96.71 | | ^1B1 | 2 | 0.5848613 | 15.91489 | 128362.218 | 97.46 | | ^1B1 | 3 | 0.5995823 | 16.31546 | 131593.099 | 95.54 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3703517 | 10.07778 | 81282.805 | 99.41 | | ^3B1 | 2 | 0.5262013 | 14.31867 | 115487.833 | 99.35 | | ^3B1 | 3 | 0.5952070 | 16.19641 | 130632.829 | 98.43 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3973185 | 10.81159 | 87201.339 | 96.71 | | ^1B2 | 2 | 0.5848613 | 15.91489 | 128362.218 | 97.46 | | ^1B2 | 3 | 0.5995823 | 16.31546 | 131593.099 | 95.54 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3703517 | 10.07778 | 81282.805 | 99.41 | | ^3B2 | 2 | 0.5262013 | 14.31867 | 115487.833 | 99.35 | | ^3B2 | 3 | 0.5952070 | 16.19641 | 130632.829 | 98.43 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.7001375 | 19.05171 | 153662.427 | 96.95 | | ^1A2 | 2 | 0.9050188 | 24.62682 | 198628.672 | 95.69 | | ^1A2 | 3 | 0.9395272 | 25.56584 | 206202.382 | 95.74 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.6835206 | 18.59954 | 150015.434 | 99.42 | | ^3A2 | 2 | 0.9038468 | 24.59492 | 198371.437 | 98.52 | | ^3A2 | 3 | 0.9334539 | 25.40057 | 204869.444 | 98.55 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -109.7262259839 2 ^1A1 -109.6703531715 3 ^1A1 -109.5462333866 1 ^3A1 -109.7553866520 2 ^3A1 -109.7040445715 3 ^3A1 -109.5767247426 1 ^1B1 -109.7359771673 2 ^1B1 -109.5484344023 3 ^1B1 -109.5337134237 1 ^3B1 -109.7629439926 2 ^3B1 -109.6070944158 3 ^3B1 -109.5380887391 1 ^1B2 -109.7359771673 2 ^1B2 -109.5484344023 3 ^1B2 -109.5337134237 1 ^3B2 -109.7629439926 2 ^3B2 -109.6070944158 3 ^3B2 -109.5380887391 1 ^1A2 -109.4331581657 2 ^1A2 -109.2282768785 3 ^1A2 -109.1937685175 1 ^3A2 -109.4497750880 2 ^3A2 -109.2294489268 3 ^3A2 -109.1998418295 Total SCF energy: -109.7103149627 Total RSTAR energy: -110.1332957069 Total CCSD energy: -110.1433878747 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4066743 | 11.06617 | 89254.682 | 96.31 | | ^1A1 | 2 | 0.4606311 | 12.53441 | 101096.840 | 96.39 | | ^1A1 | 3 | 0.5957896 | 16.21226 | 130760.709 | 95.86 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3778808 | 10.28266 | 82935.254 | 99.32 | | ^3A1 | 2 | 0.4287654 | 11.66730 | 94103.131 | 99.12 | | ^3A1 | 3 | 0.5610442 | 15.26679 | 123134.977 | 98.86 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3953820 | 10.75889 | 86776.323 | 95.66 | | ^1B1 | 2 | 0.5834653 | 15.87690 | 128055.839 | 96.64 | | ^1B1 | 3 | 0.6078759 | 16.54115 | 133413.348 | 95.66 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3688300 | 10.03638 | 80948.831 | 99.21 | | ^3B1 | 2 | 0.5248674 | 14.28237 | 115195.077 | 99.14 | | ^3B1 | 3 | 0.6025556 | 16.39637 | 132245.674 | 98.52 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3953820 | 10.75889 | 86776.323 | 95.66 | | ^1B2 | 2 | 0.5834653 | 15.87690 | 128055.839 | 96.64 | | ^1B2 | 3 | 0.6078759 | 16.54115 | 133413.348 | 95.66 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3688300 | 10.03638 | 80948.831 | 99.21 | | ^3B2 | 2 | 0.5248674 | 14.28237 | 115195.077 | 99.14 | | ^3B2 | 3 | 0.6025556 | 16.39637 | 132245.674 | 98.52 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6950899 | 18.91436 | 152554.595 | 95.19 | | ^1A2 | 2 | 0.9071163 | 24.68389 | 199089.016 | 94.58 | | ^1A2 | 3 | 0.9387710 | 25.54526 | 206036.421 | 91.78 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.6797380 | 18.49661 | 149185.251 | 99.12 | | ^3A2 | 2 | 0.9057889 | 24.64777 | 198797.686 | 98.33 | | ^3A2 | 3 | 0.9349018 | 25.43997 | 205187.229 | 98.26 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -109.7367136163 2 ^1A1 -109.6827567763 3 ^1A1 -109.5475982405 1 ^3A1 -109.7655070484 2 ^3A1 -109.7146224567 3 ^3A1 -109.5823436327 1 ^1B1 -109.7480058494 2 ^1B1 -109.5599225344 3 ^1B1 -109.5355119266 1 ^3B1 -109.7745578601 2 ^3B1 -109.6185204808 3 ^3B1 -109.5408322410 1 ^1B2 -109.7480058494 2 ^1B2 -109.5599225344 3 ^1B2 -109.5355119266 1 ^3B2 -109.7745578601 2 ^3B2 -109.6185204808 3 ^3B2 -109.5408322410 1 ^1A2 -109.4482979872 2 ^1A2 -109.2362715645 3 ^1A2 -109.2046168560 1 ^3A2 -109.4636498502 2 ^3A2 -109.2375989625 3 ^3A2 -109.2084860621 Total SCF energy: -109.7103149627 Total RSTAR energy: -110.1433878747 Total CC3 energy: -110.1528067674 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4052437 | 11.02724 | 88940.706 | 95.50 | | ^1A1 | 2 | 0.4590807 | 12.49222 | 100756.565 | 95.82 | | ^1A1 | 3 | 0.5920608 | 16.11079 | 129942.314 | 94.44 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3777614 | 10.27941 | 82909.043 | 99.18 | | ^3A1 | 2 | 0.4284909 | 11.65983 | 94042.891 | 98.93 | | ^3A1 | 3 | 0.5594156 | 15.22247 | 122777.541 | 98.46 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3942366 | 10.72772 | 86524.935 | 94.86 | | ^1B1 | 2 | 0.5822454 | 15.84370 | 127788.093 | 95.97 | | ^1B1 | 3 | 0.6043365 | 16.44483 | 132636.539 | 94.10 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3687522 | 10.03426 | 80931.756 | 99.06 | | ^3B1 | 2 | 0.5242443 | 14.26541 | 115058.330 | 98.96 | | ^3B1 | 3 | 0.5993072 | 16.30798 | 131532.726 | 97.96 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3942366 | 10.72772 | 86524.935 | 94.86 | | ^1B2 | 2 | 0.5822454 | 15.84370 | 127788.093 | 95.97 | | ^1B2 | 3 | 0.6043365 | 16.44483 | 132636.539 | 94.10 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3687522 | 10.03426 | 80931.756 | 99.06 | | ^3B2 | 2 | 0.5242443 | 14.26541 | 115058.330 | 98.96 | | ^3B2 | 3 | 0.5993072 | 16.30798 | 131532.726 | 97.96 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6931502 | 18.86158 | 152128.892 | 93.94 | | ^1A2 | 2 | 0.9018917 | 24.54172 | 197942.342 | 90.10 | | ^1A2 | 3 | 0.9285421 | 25.26691 | 203791.422 | 79.45 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.6793093 | 18.48495 | 149091.149 | 98.94 | | ^3A2 | 2 | 0.9013222 | 24.52623 | 197817.365 | 97.31 | | ^3A2 | 3 | 0.9301033 | 25.30940 | 204134.070 | 97.29 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -109.7475630906 2 ^1A1 -109.6937260734 3 ^1A1 -109.5607460165 1 ^3A1 -109.7750453692 2 ^3A1 -109.7243158239 3 ^3A1 -109.5933911236 1 ^1B1 -109.7585701541 2 ^1B1 -109.5705613686 3 ^1B1 -109.5484702253 1 ^3B1 -109.7840545533 2 ^3B1 -109.6285624374 3 ^3B1 -109.5534995640 1 ^1B2 -109.7585701541 2 ^1B2 -109.5705613686 3 ^1B2 -109.5484702253 1 ^3B2 -109.7840545533 2 ^3B2 -109.6285624374 3 ^3B2 -109.5534995640 1 ^1A2 -109.4596565286 2 ^1A2 -109.2509150878 3 ^1A2 -109.2242647169 1 ^3A2 -109.4734975014 2 ^3A2 -109.2514845236 3 ^3A2 -109.2227035006 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 77502.024 19624.311 Date and time (Linux) : Wed Jan 22 19:20:44 2020 Host name : nazare089.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 21 hours 31 minutes 51 seconds Total wall time used in DALTON: 5 hours 27 minutes 7 seconds Date and time (Linux) : Wed Jan 22 19:20:44 2020 Host name : nazare089.cluster