************************************************************************ *************** 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 15:06:34 2020 Host name : nazare014.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/CO/QZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-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 1.300 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 6.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 6 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-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 0.55724406 Isotope 1 6 : 0.00000000 0.00000000 -0.74275594 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 -0.7427559434 O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.5572440566 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 : 0.687930 0.000000 Max interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr) between atoms 2 and 1, "O " and "C ". Min YX interatomic separation is 0.6879 Angstrom ( 1.3000 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 0.687930 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 3.244688 0.000000 1.000000 0.000000 IC 3.244688 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 155755.79 MHz ( 5.195454 cm-1) @ Nuclear repulsion energy : 36.923076923077 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 0.00141679 0.00360113 0.01201207 Time used in DERHAM is 0.13 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 4.24 seconds Total CPU time used in HERMIT: 4.56 seconds Total wall time used in HERMIT: 1.15 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 -20.706031 -11.424599 -1.714984 -0.779094 -0.334322 -0.045869 Huckel EWMO eigenvalues for symmetry : 2 -0.831542 -0.191558 Huckel EWMO eigenvalues for symmetry : 3 -0.831542 -0.191558 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 15:06:35 2020 Host name : nazare014.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 -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 1.15 seconds WALL time used in FORMSUP is 0.57 seconds @ 1 -110.431568166 6.06D+00 -1.10D+02 5 1 1 0 Virial theorem: -V/T = 1.961595 @ MULPOP C -0.72; O 0.72; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -111.310743436 1.80D+00 -8.79D-01 5 1 1 0 Virial theorem: -V/T = 1.915690 @ MULPOP C 0.31; O -0.31; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -111.391616886 2.66D-01 -8.09D-02 5 1 1 0 Virial theorem: -V/T = 1.937193 @ MULPOP C 0.07; O -0.07; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -111.396414427 8.79D-02 -4.80D-03 5 1 1 0 Virial theorem: -V/T = 1.935988 @ MULPOP C 0.11; O -0.11; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -111.396899811 2.17D-02 -4.85D-04 5 1 1 0 Virial theorem: -V/T = 1.936431 @ MULPOP C 0.08; O -0.08; ----------------------------------------------------------------------------- @ 6 -111.396938403 3.22D-03 -3.86D-05 5 1 1 0 Virial theorem: -V/T = 1.936406 @ MULPOP C 0.08; O -0.08; ----------------------------------------------------------------------------- @ 7 -111.396939455 4.27D-04 -1.05D-06 5 1 1 0 Virial theorem: -V/T = 1.936419 @ MULPOP C 0.08; O -0.08; ----------------------------------------------------------------------------- @ 8 -111.396939476 6.66D-05 -2.05D-08 5 1 1 0 Virial theorem: -V/T = 1.936417 @ MULPOP C 0.08; O -0.08; ----------------------------------------------------------------------------- @ 9 -111.396939476 8.32D-06 -4.82D-10 5 1 1 0 Virial theorem: -V/T = 1.936417 @ MULPOP C 0.08; O -0.08; ----------------------------------------------------------------------------- @ 10 -111.396939476 1.07D-06 -7.96D-12 5 1 1 0 Virial theorem: -V/T = 1.936417 @ MULPOP C 0.08; O -0.08; ----------------------------------------------------------------------------- @ 11 -111.396939476 2.69D-07 -1.14D-13 5 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -111.396939476119 2.69D-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 -20.63874716 -11.25488456 -1.71894595 -0.80746539 -0.48131238 0.19001674 0.23684275 0.39484627 0.57248380 0.72421391 0.79038903 0.81960401 1.13190979 1.36267586 1.63778971 1.78394123 1.78490446 1.94656766 2.16468153 2.20780315 2.43069925 2.90005641 3.37861586 3.71711049 4.02928174 2 B1 -0.93916217 0.19502112 0.39149459 0.60977732 0.90136420 1.00867130 1.62395877 1.88832873 2.11455945 2.31374540 2.37783916 3.23331384 3.64227307 4.08453625 4.46919654 5.23388298 5.68373502 5.79504982 6.27703147 6.32220377 7.78478488 3 B2 -0.93916217 0.19502112 0.39149459 0.60977732 0.90136420 1.00867130 1.62395877 1.88832873 2.11455945 2.31374540 2.37783916 3.23331384 3.64227307 4.08453625 4.46919654 5.23388298 5.68373502 5.79504982 6.27703147 6.32220377 7.78478488 4 A2 0.57248380 1.36267586 1.78394123 2.20780315 3.71711049 4.02928174 4.65832759 5.09838155 5.83874544 7.45402269 8.07952851 9.45700948 11.06669452 12.07347673 14.11060846 22.68666655 E(LUMO) : 0.19001674 au (symmetry 1) - E(HOMO) : -0.48131238 au (symmetry 1) ------------------------------------------ gap : 0.67132912 au --- Writing SIRIFC interface file CPU and wall time for SCF : 2.480 0.903 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -111.396939476119 @ Nuclear repulsion: 36.923076923077 @ Electronic energy: -148.320016399196 @ Final gradient norm: 0.000000269007 Date and time (Linux) : Wed Jan 22 15:06:36 2020 Host name : nazare014.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 0.0048 1.0062 -0.0279 -0.0003 -0.0068 0.0063 -0.0104 2 C :s 0.0114 0.0587 0.8295 -0.4904 0.5500 -0.0948 -0.3100 3 C :s 0.0009 0.0065 -0.0933 0.0120 0.0060 0.2136 0.4678 4 C :s -0.0156 -0.0574 -0.3918 0.2035 0.1796 5.7873 -8.3756 5 C :s -0.0048 -0.0230 -0.2324 0.2031 0.3433 5.6461 4.4405 6 C :pz 0.0079 0.0880 0.8047 -0.6762 -0.7795 0.1095 0.2352 7 C :pz -0.0092 -0.0780 -0.1953 0.1379 0.1588 1.0053 2.9696 8 C :pz 0.0006 -0.0206 -0.2865 0.2151 0.0578 2.1857 -10.7153 9 C :pz -0.0020 -0.0220 -0.1976 0.1782 0.0894 1.6846 -2.3199 10 C :dxx -0.0009 -0.0068 -0.0113 0.0132 0.0105 0.0194 0.0285 11 C :dyy -0.0009 -0.0068 -0.0113 0.0132 0.0105 0.0194 0.0285 12 C :dzz 0.0002 0.0005 0.0216 -0.0167 -0.0064 0.0569 0.0696 13 C :dxx 0.0035 0.0185 0.0265 -0.0427 -0.0343 -0.3746 -0.4718 14 C :dyy 0.0035 0.0185 0.0265 -0.0427 -0.0343 -0.3746 -0.4718 15 C :dzz -0.0020 -0.0149 -0.0513 0.0401 0.0288 -0.0646 -0.4905 16 C :dxx 0.0010 0.0037 0.0031 0.0011 -0.0245 -0.5434 -2.0786 17 C :dyy 0.0010 0.0037 0.0031 0.0011 -0.0245 -0.5434 -2.0786 18 C :dzz 0.0010 0.0040 0.0100 -0.0046 -0.0405 -0.0992 -3.2364 19 C :fxxz 0.0004 0.0029 0.0046 -0.0034 -0.0029 -0.0342 -0.0178 20 C :fyyz 0.0004 0.0029 0.0046 -0.0034 -0.0029 -0.0342 -0.0178 21 C :fzzz 0.0004 0.0030 0.0064 -0.0051 -0.0034 -0.0233 -0.0313 22 C :fxxz -0.0007 -0.0022 -0.0042 -0.0016 0.0104 -0.0122 0.8674 23 C :fyyz -0.0007 -0.0022 -0.0042 -0.0016 0.0104 -0.0122 0.8674 24 C :fzzz -0.0010 -0.0047 -0.0078 0.0043 0.0143 0.0367 0.7166 25 C :g500 -0.0003 -0.0016 -0.0027 0.0035 0.0028 0.0132 0.0212 26 C :g500 -0.0005 -0.0033 -0.0053 0.0070 0.0055 0.0264 0.0423 27 C :g500 -0.0001 -0.0007 0.0033 -0.0017 -0.0002 0.0202 0.0328 28 C :g500 -0.0003 -0.0016 -0.0027 0.0035 0.0028 0.0132 0.0212 29 C :g500 -0.0001 -0.0007 0.0033 -0.0017 -0.0002 0.0202 0.0328 31 O :s 1.0022 -0.0092 -0.0125 -0.0039 -0.0011 -0.0389 0.0128 32 O :s 0.0185 0.0283 0.9406 0.2710 -0.2594 -0.3161 0.1529 33 O :s 0.0009 -0.0045 -0.0292 0.0283 0.0149 0.2292 -0.0350 34 O :s 0.0057 0.0414 -0.0742 0.1355 -0.1166 -2.4685 -2.2181 35 O :s -0.0090 -0.0222 -0.2249 0.1146 0.0308 -8.0747 18.5481 36 O :pz -0.0192 -0.0295 -0.4713 1.0152 0.1060 -0.1924 0.0258 37 O :pz 0.0063 -0.0096 0.0038 0.0292 0.0097 -0.3140 -0.3351 38 O :pz 0.0080 0.0494 0.2074 -0.3724 -0.0325 3.2301 3.0434 39 O :pz 0.0054 0.0105 0.1132 -0.1053 -0.0598 0.8442 -2.9545 40 O :dxx -0.0014 -0.0004 0.0000 0.0034 0.0011 0.0136 -0.0021 41 O :dyy -0.0014 -0.0004 0.0000 0.0034 0.0011 0.0136 -0.0021 42 O :dzz 0.0007 0.0003 0.0034 -0.0012 -0.0025 0.0148 -0.0097 43 O :dxx -0.0010 -0.0039 -0.0094 0.0139 0.0080 0.0261 0.0070 44 O :dyy -0.0010 -0.0039 -0.0094 0.0139 0.0080 0.0261 0.0070 45 O :dzz -0.0029 0.0110 0.0252 -0.0209 -0.0186 -0.1029 -0.1490 46 O :dxx -0.0001 -0.0018 -0.0005 0.0276 0.0063 0.2277 -0.4069 47 O :dyy -0.0001 -0.0018 -0.0005 0.0276 0.0063 0.2277 -0.4069 48 O :dzz -0.0002 -0.0049 0.0003 0.0430 -0.0018 -0.0300 -0.9706 49 O :fxxz 0.0001 0.0005 -0.0008 -0.0002 -0.0014 -0.0110 -0.0083 50 O :fyyz 0.0001 0.0005 -0.0008 -0.0002 -0.0014 -0.0110 -0.0083 52 O :fxxz -0.0001 -0.0053 -0.0101 0.0230 0.0008 -0.2248 -0.2304 53 O :fyyz -0.0001 -0.0053 -0.0101 0.0230 0.0008 -0.2248 -0.2304 54 O :fzzz -0.0001 -0.0056 -0.0137 0.0254 0.0058 -0.1838 -0.1291 57 O :g500 -0.0000 -0.0012 -0.0013 0.0031 0.0013 0.0126 -0.0034 59 O :g500 -0.0000 -0.0012 -0.0013 0.0031 0.0013 0.0126 -0.0034 60 O :g500 0.0002 -0.0008 -0.0009 0.0017 0.0004 0.0019 -0.0111 Orbital 8 9 10 11 12 13 14 1 C :s -0.0085 0.0000 -0.0370 0.0070 -0.0143 -0.0015 0.0000 2 C :s 0.0829 0.0000 -0.2796 0.1437 0.4476 -0.1281 -0.0000 3 C :s 1.7745 -0.0000 0.2513 2.1558 0.8580 2.9421 0.0000 4 C :s 20.6368 0.0000 -9.2197 -4.9218 -9.4587 39.9033 0.0000 5 C :s -1.9673 -0.0000 -6.1316 1.0673 6.6428 0.3725 0.0000 6 C :pz 0.0767 -0.0000 0.1277 -0.3040 -0.5151 -0.8320 0.0000 7 C :pz -1.4928 0.0000 -3.4536 6.9008 5.9341 -2.3490 -0.0000 8 C :pz 15.7083 -0.0000 -1.6724 -12.1852 -21.7426 36.6250 0.0000 9 C :pz -0.5600 -0.0000 -2.5964 -1.2478 -1.4802 0.8149 0.0000 10 C :dxx 0.0128 -0.1971 -0.0032 0.0069 0.0739 0.0639 0.0829 11 C :dyy 0.0128 0.1971 -0.0032 0.0069 0.0739 0.0639 -0.0829 12 C :dzz 0.0797 0.0000 -0.0627 0.0847 0.1870 0.1024 0.0000 13 C :dxx -0.0817 1.0002 0.7258 -0.7205 -1.0598 -0.5564 -0.1946 14 C :dyy -0.0817 -1.0002 0.7258 -0.7205 -1.0598 -0.5564 0.1946 15 C :dzz -0.0953 0.0000 -1.0721 1.0201 -1.6551 0.5116 -0.0000 16 C :dxx 1.7018 -0.6678 1.6631 -3.3902 -3.3518 1.8849 0.5566 17 C :dyy 1.7018 0.6678 1.6631 -3.3902 -3.3518 1.8849 -0.5566 18 C :dzz 2.7288 -0.0000 -0.8414 -2.2444 -6.3253 5.0881 0.0000 19 C :fxxz -0.0548 0.0003 0.0675 -0.0757 -0.0405 -0.1402 0.0566 20 C :fyyz -0.0548 -0.0003 0.0675 -0.0757 -0.0405 -0.1402 -0.0566 21 C :fzzz -0.0545 0.0000 -0.0179 0.0048 -0.0920 -0.1094 -0.0000 22 C :fxxz -1.0055 -0.0513 -0.3304 1.4750 1.6953 -2.2108 0.2478 23 C :fyyz -1.0055 0.0513 -0.3304 1.4750 1.6953 -2.2108 -0.2478 24 C :fzzz -0.9908 0.0000 -0.7306 1.6577 1.3101 -2.0063 -0.0000 25 C :g500 0.0082 -0.0947 -0.0174 0.0309 0.0448 0.0314 0.0346 26 C :g500 0.0165 0.0000 -0.0348 0.0617 0.0896 0.0629 -0.0000 27 C :g500 0.0503 -0.1006 0.0482 -0.0508 0.1069 0.0688 0.0877 28 C :g500 0.0082 0.0947 -0.0174 0.0309 0.0448 0.0314 -0.0346 29 C :g500 0.0503 0.1006 0.0482 -0.0508 0.1069 0.0688 -0.0877 30 C :g500 0.0372 -0.0000 0.0358 -0.0643 0.0247 0.0365 0.0000 31 O :s 0.0165 -0.0000 0.0559 0.0985 -0.0346 0.0191 0.0000 32 O :s 0.0769 -0.0000 -0.1045 0.1353 -0.1287 0.0115 0.0000 33 O :s -0.1381 -0.0000 0.5484 -2.4824 0.9708 -0.7206 0.0000 34 O :s -3.5239 -0.0000 7.9824 -13.8923 -1.9231 -11.9815 0.0000 35 O :s -21.9628 -0.0000 7.2855 36.0032 24.6496 -39.1253 -0.0000 36 O :pz -0.2214 0.0000 -0.0800 -0.1397 0.0630 0.4651 -0.0000 37 O :pz -0.2979 -0.0000 0.2635 -0.1695 -0.8762 -0.6617 -0.0000 38 O :pz 3.6015 0.0000 -5.2053 6.1059 7.1198 8.8864 0.0000 39 O :pz 7.3571 0.0000 2.3254 -6.8157 -2.9463 7.8299 0.0000 40 O :dxx -0.0068 -0.0009 -0.0187 -0.0423 0.0212 -0.0065 -0.0424 41 O :dyy -0.0068 0.0009 -0.0187 -0.0423 0.0212 -0.0065 0.0424 42 O :dzz -0.0029 0.0000 -0.0384 -0.0266 -0.0050 -0.0060 -0.0000 43 O :dxx -0.0194 -0.0169 -0.0237 -0.0953 0.0807 -0.0231 0.0736 44 O :dyy -0.0194 0.0169 -0.0237 -0.0953 0.0807 -0.0231 -0.0736 45 O :dzz -0.0413 0.0000 0.4127 -0.7415 -0.2004 -0.3053 -0.0000 46 O :dxx -0.1030 0.0464 0.2736 -2.8412 0.2718 -0.7608 -0.9867 47 O :dyy -0.1030 -0.0464 0.2736 -2.8412 0.2718 -0.7608 0.9867 48 O :dzz -0.7684 -0.0000 -0.1036 -3.1873 -1.2802 -1.7361 -0.0000 49 O :fxxz -0.0062 0.0030 0.0195 -0.0101 -0.0242 -0.0227 0.0029 50 O :fyyz -0.0062 -0.0030 0.0195 -0.0101 -0.0242 -0.0227 -0.0029 51 O :fzzz 0.0033 -0.0000 -0.0051 0.0257 0.0164 0.0109 0.0000 52 O :fxxz -0.1313 -0.0155 0.4049 -0.4047 -0.5476 -0.3809 0.1745 53 O :fyyz -0.1313 0.0155 0.4049 -0.4047 -0.5476 -0.3809 -0.1745 54 O :fzzz -0.1051 -0.0000 0.3783 -0.2693 -0.2912 -0.3576 -0.0000 55 O :g500 -0.0016 0.0012 -0.0038 -0.0164 0.0107 -0.0046 -0.0109 56 O :g500 -0.0032 0.0000 -0.0076 -0.0328 0.0214 -0.0092 -0.0000 57 O :g500 0.0001 -0.0000 -0.0262 -0.0164 0.0103 0.0078 -0.0310 58 O :g500 -0.0016 -0.0012 -0.0038 -0.0164 0.0107 -0.0046 0.0109 59 O :g500 0.0001 0.0000 -0.0262 -0.0164 0.0103 0.0078 0.0310 60 O :g500 -0.0060 -0.0000 -0.0179 -0.0071 -0.0218 -0.0043 -0.0000 Orbital 15 1 C :s -0.1411 2 C :s -0.8196 3 C :s 6.3852 4 C :s -14.6984 5 C :s -1.4035 6 C :pz -0.1899 7 C :pz -0.8839 8 C :pz -12.2877 9 C :pz -1.5992 10 C :dxx -0.0153 11 C :dyy -0.0153 12 C :dzz 0.4243 13 C :dxx 0.7030 14 C :dyy 0.7030 15 C :dzz -4.5221 16 C :dxx 0.6094 17 C :dyy 0.6094 18 C :dzz -3.1147 21 C :fzzz -0.1813 22 C :fxxz 0.0963 23 C :fyyz 0.0963 24 C :fzzz -0.7486 26 C :g500 -0.0134 27 C :g500 0.2998 29 C :g500 0.2998 30 C :g500 0.2510 32 O :s 0.2528 33 O :s 2.4204 34 O :s 10.9828 35 O :s 7.5243 37 O :pz -0.6107 38 O :pz 1.7854 39 O :pz 2.3673 40 O :dxx 0.0215 41 O :dyy 0.0215 42 O :dzz -0.0440 43 O :dxx 0.0871 44 O :dyy 0.0871 45 O :dzz 0.4285 46 O :dxx 2.1353 47 O :dyy 2.1353 48 O :dzz -1.9234 51 O :fzzz 0.0141 52 O :fxxz -0.0110 53 O :fyyz -0.0110 54 O :fzzz 0.3271 55 O :g500 0.0126 56 O :g500 0.0252 58 O :g500 0.0126 60 O :g500 -0.0433 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :px 0.7637 0.0285 -0.4215 0.2867 0.1054 1.2265 0.1282 2 C :px -0.0987 -0.9234 0.7188 -1.6439 0.2654 2.7459 -5.2114 3 C :px -0.1932 2.2944 -5.2736 0.7676 -8.1984 -12.1083 3.6507 4 C :px -0.1773 -1.9671 -0.2191 -2.4368 -0.6222 0.4461 -1.7599 5 C :dxz 0.0474 -0.0011 0.0488 -0.0812 -0.3256 0.1189 -0.0296 6 C :dxz -0.0670 -0.2248 -0.4497 -0.7771 0.3802 -0.4917 -2.4386 7 C :dxz 0.0221 -0.3233 -0.4408 -1.8107 -3.3100 -0.1925 -1.8317 8 C :fxxx 0.0001 -0.0125 0.0203 -0.0053 0.0473 0.0521 -0.0174 9 C :fxyy 0.0001 -0.0125 0.0203 -0.0053 0.0473 0.0521 -0.0174 10 C :fxzz 0.0080 -0.0256 0.0199 -0.0558 -0.0656 0.0795 -0.1230 11 C :fxxx -0.0053 -0.3050 0.4386 -0.3242 0.5453 1.2667 -1.0936 12 C :fxyy -0.0053 -0.3050 0.4386 -0.3242 0.5453 1.2667 -1.0936 13 C :fxzz -0.0055 -0.3714 0.3697 -0.6128 0.1043 1.2663 -1.5221 14 C :g500 0.0089 0.0060 0.0220 0.0040 -0.0893 0.0369 0.0518 15 C :g500 0.0089 0.0060 0.0220 0.0040 -0.0893 0.0369 0.0518 16 C :g500 0.0100 0.0018 0.0242 -0.0101 -0.1545 0.0518 0.0635 17 O :px 0.8618 0.2587 0.1034 -0.5418 0.4662 -0.2230 0.5034 18 O :px -0.0217 0.0387 0.2962 0.2306 -1.2492 0.4717 0.6306 19 O :px -0.0592 0.3908 -0.5893 1.1389 7.8773 -2.0394 2.5436 20 O :px -0.1325 0.8753 2.6730 4.1417 3.0443 1.6429 3.6570 21 O :dxz -0.0108 -0.0061 -0.0018 -0.0231 0.0059 -0.0289 -0.0855 22 O :dxz -0.0472 -0.0319 0.0615 -0.0266 -0.2672 0.0748 -0.0595 23 O :dxz -0.0282 -0.2760 -0.3677 -1.1492 -0.7426 -0.3629 -3.7834 24 O :fxxx 0.0000 0.0005 0.0066 0.0043 -0.0217 0.0088 0.0107 25 O :fxyy 0.0000 0.0005 0.0066 0.0043 -0.0217 0.0088 0.0107 26 O :fxzz 0.0062 0.0067 0.0009 0.0141 0.0101 -0.0021 0.0382 27 O :fxxx 0.0002 0.0067 0.1246 0.0591 -0.6227 0.2137 0.1856 28 O :fxyy 0.0002 0.0067 0.1246 0.0591 -0.6227 0.2137 0.1856 29 O :fxzz 0.0046 0.0467 0.1729 0.2086 -0.5525 0.2500 0.6975 30 O :g500 0.0024 -0.0012 -0.0065 -0.0124 -0.0010 -0.0092 -0.0303 31 O :g500 0.0024 -0.0012 -0.0065 -0.0124 -0.0010 -0.0092 -0.0303 32 O :g500 0.0003 -0.0065 -0.0076 -0.0260 -0.0135 -0.0051 -0.0811 Orbital 8 9 10 11 1 C :px -0.0000 -0.4427 -0.7300 -0.7002 2 C :px 0.0000 0.8562 1.7093 4.2957 3 C :px -0.0000 1.1537 -13.4883 -2.5859 4 C :px 0.0000 0.6729 0.5683 0.3414 5 C :dxz -0.0000 0.4453 -0.6766 0.6884 6 C :dxz 0.0000 -1.2095 2.9203 -0.1081 7 C :dxz 0.0000 2.3940 -1.4415 0.8867 8 C :fxxx 0.0221 0.0064 0.1204 -0.0642 9 C :fxyy -0.0662 0.0064 0.1204 -0.0642 10 C :fxzz 0.0000 0.1603 0.0826 0.2645 11 C :fxxx -0.2208 0.0895 1.6001 1.0294 12 C :fxyy 0.6625 0.0895 1.6001 1.0294 13 C :fxzz 0.0000 1.5389 1.7204 0.3559 14 C :g500 -0.0093 0.1456 -0.2783 0.1347 15 C :g500 0.0280 0.1456 -0.2783 0.1347 16 C :g500 -0.0000 0.3193 -0.2592 0.1513 17 O :px 0.0000 0.4865 -0.1111 0.2743 18 O :px -0.0000 1.5105 -1.4114 4.1075 19 O :px -0.0000 -10.7380 5.6040 -18.1787 20 O :px -0.0000 -1.3675 1.7476 0.0132 21 O :dxz -0.0000 -0.0150 -0.0179 0.0171 22 O :dxz 0.0000 0.5105 0.1108 0.5840 23 O :dxz 0.0000 0.1381 -1.2527 2.8665 24 O :fxxx -0.0021 0.0309 -0.0180 0.0605 25 O :fxyy 0.0062 0.0309 -0.0180 0.0605 26 O :fxzz -0.0000 -0.0120 -0.0135 -0.0249 27 O :fxxx 0.0120 0.8065 -0.6099 1.8443 28 O :fxyy -0.0360 0.8065 -0.6099 1.8443 29 O :fxzz 0.0000 0.9836 -0.4516 1.3476 30 O :g500 -0.0021 -0.0020 -0.0106 -0.0089 31 O :g500 0.0062 -0.0020 -0.0106 -0.0089 32 O :g500 -0.0000 -0.0114 -0.0430 0.0644 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :py 0.7637 0.0285 -0.4215 0.2867 0.1054 1.2265 0.1282 2 C :py -0.0987 -0.9234 0.7188 -1.6439 0.2654 2.7459 -5.2114 3 C :py -0.1932 2.2944 -5.2736 0.7676 -8.1984 -12.1083 3.6507 4 C :py -0.1773 -1.9671 -0.2191 -2.4368 -0.6222 0.4461 -1.7599 5 C :dyz 0.0474 -0.0011 0.0488 -0.0812 -0.3256 0.1189 -0.0296 6 C :dyz -0.0670 -0.2248 -0.4497 -0.7771 0.3802 -0.4917 -2.4386 7 C :dyz 0.0221 -0.3233 -0.4408 -1.8107 -3.3100 -0.1925 -1.8317 8 C :fxxy 0.0001 -0.0125 0.0203 -0.0053 0.0473 0.0521 -0.0174 9 C :fyyy 0.0001 -0.0125 0.0203 -0.0053 0.0473 0.0521 -0.0174 10 C :fyzz 0.0080 -0.0256 0.0199 -0.0558 -0.0656 0.0795 -0.1230 11 C :fxxy -0.0053 -0.3050 0.4386 -0.3242 0.5453 1.2667 -1.0936 12 C :fyyy -0.0053 -0.3050 0.4386 -0.3242 0.5453 1.2667 -1.0936 13 C :fyzz -0.0055 -0.3714 0.3697 -0.6128 0.1043 1.2663 -1.5221 14 C :g500 0.0089 0.0060 0.0220 0.0040 -0.0893 0.0369 0.0518 15 C :g500 0.0089 0.0060 0.0220 0.0040 -0.0893 0.0369 0.0518 16 C :g500 0.0100 0.0018 0.0242 -0.0101 -0.1545 0.0518 0.0635 17 O :py 0.8618 0.2587 0.1034 -0.5418 0.4662 -0.2230 0.5034 18 O :py -0.0217 0.0387 0.2962 0.2306 -1.2492 0.4717 0.6306 19 O :py -0.0592 0.3908 -0.5893 1.1389 7.8773 -2.0394 2.5436 20 O :py -0.1325 0.8753 2.6730 4.1417 3.0443 1.6429 3.6570 21 O :dyz -0.0108 -0.0061 -0.0018 -0.0231 0.0059 -0.0289 -0.0855 22 O :dyz -0.0472 -0.0319 0.0615 -0.0266 -0.2672 0.0748 -0.0595 23 O :dyz -0.0282 -0.2760 -0.3677 -1.1492 -0.7426 -0.3629 -3.7834 24 O :fxxy 0.0000 0.0005 0.0066 0.0043 -0.0217 0.0088 0.0107 25 O :fyyy 0.0000 0.0005 0.0066 0.0043 -0.0217 0.0088 0.0107 26 O :fyzz 0.0062 0.0067 0.0009 0.0141 0.0101 -0.0021 0.0382 27 O :fxxy 0.0002 0.0067 0.1246 0.0591 -0.6227 0.2137 0.1856 28 O :fyyy 0.0002 0.0067 0.1246 0.0591 -0.6227 0.2137 0.1856 29 O :fyzz 0.0046 0.0467 0.1729 0.2086 -0.5525 0.2500 0.6975 30 O :g500 0.0024 -0.0012 -0.0065 -0.0124 -0.0010 -0.0092 -0.0303 31 O :g500 0.0024 -0.0012 -0.0065 -0.0124 -0.0010 -0.0092 -0.0303 32 O :g500 0.0003 -0.0065 -0.0076 -0.0260 -0.0135 -0.0051 -0.0811 Orbital 8 9 10 11 1 C :py -0.0000 -0.4427 -0.7300 -0.7002 2 C :py 0.0000 0.8562 1.7093 4.2957 3 C :py -0.0000 1.1537 -13.4883 -2.5859 4 C :py 0.0000 0.6729 0.5683 0.3414 5 C :dyz -0.0000 0.4453 -0.6766 0.6884 6 C :dyz 0.0000 -1.2095 2.9203 -0.1081 7 C :dyz 0.0000 2.3940 -1.4415 0.8867 8 C :fxxy -0.0662 0.0064 0.1204 -0.0642 9 C :fyyy 0.0221 0.0064 0.1204 -0.0642 10 C :fyzz 0.0000 0.1603 0.0826 0.2645 11 C :fxxy 0.6625 0.0895 1.6001 1.0294 12 C :fyyy -0.2208 0.0895 1.6001 1.0294 13 C :fyzz 0.0000 1.5389 1.7204 0.3559 14 C :g500 0.0280 0.1456 -0.2783 0.1347 15 C :g500 -0.0093 0.1456 -0.2783 0.1347 16 C :g500 -0.0000 0.3193 -0.2592 0.1513 17 O :py 0.0000 0.4865 -0.1111 0.2743 18 O :py -0.0000 1.5105 -1.4114 4.1075 19 O :py -0.0000 -10.7380 5.6040 -18.1787 20 O :py -0.0000 -1.3675 1.7476 0.0132 21 O :dyz -0.0000 -0.0150 -0.0179 0.0171 22 O :dyz 0.0000 0.5105 0.1108 0.5840 23 O :dyz 0.0000 0.1381 -1.2527 2.8665 24 O :fxxy 0.0062 0.0309 -0.0180 0.0605 25 O :fyyy -0.0021 0.0309 -0.0180 0.0605 26 O :fyzz -0.0000 -0.0120 -0.0135 -0.0249 27 O :fxxy -0.0360 0.8065 -0.6099 1.8443 28 O :fyyy 0.0120 0.8065 -0.6099 1.8443 29 O :fyzz -0.0000 0.9836 -0.4516 1.3476 30 O :g500 0.0062 -0.0020 -0.0106 -0.0089 31 O :g500 -0.0021 -0.0020 -0.0106 -0.0089 32 O :g500 -0.0000 -0.0114 -0.0430 0.0644 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :dxy 0.3942 0.1659 1.1409 0.3716 -2.3361 -1.1945 -0.7822 2 C :dxy -2.0004 -0.3893 -7.2156 -3.8576 10.4316 7.9962 1.1298 3 C :dxy 1.3355 1.1132 0.8656 -0.6414 -1.0540 0.0663 -0.5004 4 C :fxyz -0.0007 0.1131 -0.1112 -0.1888 -0.1541 0.5613 -0.1452 5 C :fxyz 0.1025 0.4956 0.0260 -2.4287 0.0814 1.1249 -1.3817 6 C :g500 0.1893 0.0693 0.6056 0.2440 -1.1049 -0.6939 -0.3362 7 C :g500 0.1893 0.0693 0.6056 0.2440 -1.1049 -0.6939 -0.3362 8 C :g500 0.2011 0.1754 0.5664 -0.0376 -1.2045 -0.3116 -0.5116 9 O :dxy 0.0018 -0.0848 0.0233 0.0284 0.0011 -0.0614 0.1175 10 O :dxy 0.0339 0.1472 -0.1022 0.0417 -0.4388 0.4351 0.3862 11 O :dxy -0.0928 -1.9734 0.7559 2.9146 0.3962 -2.4704 1.6151 12 O :fxyz -0.0060 0.0059 -0.0162 -0.0029 0.0315 0.0261 0.0517 13 O :fxyz 0.0310 0.3489 -0.1174 -0.7999 -0.3796 1.7308 -1.8254 14 O :g500 -0.0024 -0.0219 0.0041 0.0312 0.0025 -0.0215 0.0883 15 O :g500 -0.0024 -0.0219 0.0041 0.0312 0.0025 -0.0215 0.0883 16 O :g500 0.0001 -0.0620 0.0436 0.1030 0.0150 -0.1855 0.1389 Orbital 8 9 10 1 C :dxy 0.0000 0.0296 -0.4279 2 C :dxy 0.0000 -1.5061 8.3376 3 C :dxy 0.0000 -0.2957 -0.4531 4 C :fxyz 0.0000 0.0350 -0.1028 5 C :fxyz 0.0000 -1.2921 0.2006 6 C :g500 -0.2879 0.1817 -0.9842 7 C :g500 0.2879 0.1817 -0.9842 8 C :g500 -0.0000 -0.9627 -0.9285 9 O :dxy 0.0000 0.1198 0.0351 10 O :dxy -0.0000 0.3967 -0.0782 11 O :dxy -0.0000 1.2492 -0.2506 12 O :fxyz 0.0000 -0.1318 -0.0511 13 O :fxyz 0.0000 -0.4593 0.0879 14 O :g500 -0.0029 0.0874 0.0008 15 O :g500 0.0029 0.0874 0.0008 16 O :g500 -0.0000 0.1780 0.0576 Total CPU time used in SIRIUS : 2.58 seconds Total wall time used in SIRIUS : 0.93 seconds Date and time (Linux) : Wed Jan 22 15:06:36 2020 Host name : nazare014.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 * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -20.6387 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.2549 In total frozen-core per symmetry-class: 2 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 227 Number of t2 amplitudes : 59043 Total number of amplitudes in ccsd : 59270 Iter. 1: Coupled cluster MP2 energy : -111.7311984486020862 Iter. 1: Coupled cluster CC2 energy : -111.7311758329052651 Iter. 2: Coupled cluster CC2 energy : -111.7324249862041938 Iter. 3: Coupled cluster CC2 energy : -111.7325293221847602 Iter. 4: Coupled cluster CC2 energy : -111.7324934589879746 Iter. 5: Coupled cluster CC2 energy : -111.7324940985398740 Iter. 6: Coupled cluster CC2 energy : -111.7324950629131166 Iter. 7: Coupled cluster CC2 energy : -111.7324950508062642 Iter. 8: Coupled cluster CC2 energy : -111.7324950206611902 Iter. 9: Coupled cluster CC2 energy : -111.7324950235550318 CC2 energy converged to within 0.10D-07 is -111.732495023555 Final 2-norm of the CC vector function: 2.53799892D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -111.3969394761 Total MP2 energy: -111.7311984486 Total CC2 energy: -111.7324950236 +--------------------------------------------+ ! 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: 59270 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.111 Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no.113 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4311636099 11.7325586476 2 0.4792515625 13.0410984017 3 0.6197104748 16.8631798286 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -111.301331413610413 @@ 1 2 -111.253243461006448 @@ 1 3 -111.112784548759834 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8755 % Double Excitation Contribution : 3.1245 % ||T1||/||T2|| : 5.5682 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.976176 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.062648 | | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.074063 | | 1 1 1 1 | 7 1 3 3 | 117 111 | 6897 | 0.049369 | | 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | -0.048414 | | 2 1 2 1 | 5 1 1 3 | 170 111 | 14476 | 0.037893 | | 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | -0.048414 | | 3 1 3 1 | 5 1 1 3 | 201 111 | 20211 | 0.037893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.196851 Printed all double excitations greater than 0.035353 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5429 % Double Excitation Contribution : 2.4571 % ||T1||/||T2|| : 6.3006 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 112 | | 0.973810 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.045040 | | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | -0.088732 | | 1 1 1 1 | 7 2 3 3 | 117 112 | 6898 | 0.047457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.197528 Printed all double excitations greater than 0.031350 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6611 % Double Excitation Contribution : 3.3389 % ||T1||/||T2|| : 5.3805 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 113 | | 0.967604 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.050253 | | 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | -0.087945 | | 1 1 1 1 | 7 3 3 3 | 117 113 | 6899 | 0.060829 | | 2 1 2 1 | 2 3 1 3 | 167 113 | 13974 | -0.047913 | | 2 1 2 1 | 5 3 1 3 | 170 113 | 14478 | 0.037011 | | 3 1 3 1 | 2 3 1 3 | 198 113 | 19616 | -0.047913 | | 3 1 3 1 | 5 3 1 3 | 201 113 | 20213 | 0.037011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.196633 Printed all double excitations greater than 0.036545 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118313 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.111 Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no.113 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4009904653 10.9115056155 2 0.4436628029 12.0726789890 3 0.6021650456 16.3857444126 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -111.331504558268207 @@ 1 2 -111.288832220670599 @@ 1 3 -111.130329977994421 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9115 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4020 % Double Excitation Contribution (+/-): 0.1449 % / 0.4530 % ||T1||/||T2|| : 12.8932 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.826783 | | 1 1 | 2 3 | 112 | | 0.526839 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.019653 | | 1 1 1 1 | 7 1 3 3 | 117 111 | (-) 6897 | 0.020580 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | -0.018366 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | -0.018366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.199401 Printed all double excitations greater than 0.015466 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2451 % Double Excitation Contribution (+/-): 0.1540 % / 0.6009 % ||T1||/||T2|| : 11.4659 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | -0.522770 | | 1 1 | 2 3 | 112 | | 0.815478 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.042154 | | 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | 0.022878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.199244 Printed all double excitations greater than 0.017377 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0731 % Double Excitation Contribution (+/-): 0.2153 % / 0.7116 % ||T1||/||T2|| : 10.3387 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 113 | | 0.943509 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.029626 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.031546 | | 1 1 1 1 | 7 3 3 3 | 117 113 | (-) 6899 | 0.021241 | | 2 1 2 1 | 2 3 1 3 | 167 113 | (-) 13974 | -0.022711 | | 3 1 3 1 | 2 3 1 3 | 198 113 | (-) 19616 | -0.022711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9453 Printed all single excitations greater than 0.199071 Printed all double excitations greater than 0.019255 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no. 64 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4161765557 11.3247401554 2 0.5648224339 15.3696002595 3 0.6613279646 17.9956493325 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -111.316318467887584 @@ 2 2 -111.167672589645221 @@ 2 3 -111.071167058993609 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6092 % Double Excitation Contribution : 3.3908 % ||T1||/||T2|| : 5.3378 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.972893 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.071786 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.093469 | | 2 1 1 1 | 25 32 3 2 | 87 87 | 14191 | 0.055937 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.196580 Printed all double excitations greater than 0.036828 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4971 % Double Excitation Contribution : 2.5029 % ||T1||/||T2|| : 6.2413 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 64 | | 0.959047 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 34 2 2 | 36 89 | 14468 | -0.050971 | | 2 1 1 1 | 5 34 3 2 | 67 89 | 14499 | -0.038054 | | 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | -0.036507 | | 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | -0.040947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.197481 Printed all double excitations greater than 0.031641 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5901 % Double Excitation Contribution : 4.4099 % ||T1||/||T2|| : 4.6558 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.943995 | | 2 1 | 3 2 | 34 | | -0.204877 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 44 2 1 | 41 44 | 7093 | -0.063579 | | 2 1 1 1 | 15 44 2 1 | 46 44 | 7098 | -0.042812 | | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.048841 | | 2 1 1 1 | 20 45 1 1 | 20 45 | 7236 | -0.060489 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.056175 | | 4 1 3 1 | 5 44 1 1 | 153 44 | 7205 | -0.062481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.195540 Printed all double excitations greater than 0.041999 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no. 64 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3728108297 10.1446987257 2 0.5050602013 13.7433871866 3 0.6481312282 17.6365478697 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -111.359684193815269 @@ 2 2 -111.227434822259042 @@ 2 3 -111.084363795330148 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4471 % Double Excitation Contribution (+/-): 0.1094 % / 0.4435 % ||T1||/||T2|| : 13.4117 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.888819 | | 2 1 | 2 3 | 64 | | 0.362473 | | 2 1 | 3 3 | 65 | | -0.262490 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.018368 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.028032 | | 2 1 1 1 | 25 32 3 2 | 87 87 | (-) 14191 | -0.020776 | | 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.015460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.199446 Printed all double excitations greater than 0.014871 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2837 % Double Excitation Contribution (+/-): 0.1570 % / 0.5593 % ||T1||/||T2|| : 11.7729 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | -0.416139 | | 2 1 | 2 3 | 64 | | 0.851441 | | 2 1 | 3 3 | 65 | | -0.244184 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.018450 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.023122 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | 0.023658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.199282 Printed all double excitations greater than 0.016927 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6365 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5154 % Double Excitation Contribution (+/-): 0.4542 % / 1.0304 % ||T1||/||T2|| : 8.1460 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.913377 | | 2 1 | 2 2 | 33 | | 0.259039 | | 2 1 | 3 2 | 34 | | -0.254760 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 44 2 1 | 41 44 | (-) 7093 | 0.029307 | | 2 1 1 1 | 20 45 1 1 | 20 45 | (+) 7236 | -0.025245 | | 2 1 1 1 | 20 45 1 1 | 20 45 | (-) 7236 | 0.028775 | | 4 1 3 1 | 5 44 1 1 | 153 44 | (+) 7205 | -0.024706 | | 4 1 3 1 | 5 44 1 1 | 153 44 | (-) 7205 | 0.028729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.198510 Printed all double excitations greater than 0.024369 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no. 64 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4161765557 11.3247401554 2 0.5648224339 15.3696002595 3 0.6613279646 17.9956493325 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -111.316318467887527 @@ 3 2 -111.167672589644980 @@ 3 3 -111.071167058993609 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6092 % Double Excitation Contribution : 3.3908 % ||T1||/||T2|| : 5.3378 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.972893 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.071786 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.093469 | | 3 1 1 1 | 25 32 3 2 | 87 87 | 14191 | 0.055937 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.196580 Printed all double excitations greater than 0.036828 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4971 % Double Excitation Contribution : 2.5029 % ||T1||/||T2|| : 6.2413 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 64 | | 0.959047 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 34 2 2 | 36 89 | 14468 | -0.038054 | | 3 1 1 1 | 5 34 3 2 | 67 89 | 14499 | -0.050971 | | 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | -0.036507 | | 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | -0.040947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.197481 Printed all double excitations greater than 0.031641 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5901 % Double Excitation Contribution : 4.4099 % ||T1||/||T2|| : 4.6558 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.943995 | | 3 1 | 3 2 | 34 | | -0.204877 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 44 2 1 | 41 44 | 7093 | -0.063579 | | 3 1 1 1 | 15 44 2 1 | 46 44 | 7098 | -0.042812 | | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.056175 | | 3 1 1 1 | 20 45 1 1 | 20 45 | 7236 | -0.062481 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.048841 | | 1 1 3 1 | 44 44 1 1 | 153 44 | 7205 | -0.060489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.195540 Printed all double excitations greater than 0.041999 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no. 64 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3728108297 10.1446987257 2 0.5050602013 13.7433871866 3 0.6481312282 17.6365478697 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -111.359684193815255 @@ 3 2 -111.227434822258729 @@ 3 3 -111.084363795330162 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4471 % Double Excitation Contribution (+/-): 0.1094 % / 0.4435 % ||T1||/||T2|| : 13.4117 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.888819 | | 3 1 | 2 3 | 64 | | 0.362473 | | 3 1 | 3 3 | 65 | | -0.262490 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.018368 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.028032 | | 3 1 1 1 | 25 32 3 2 | 87 87 | (-) 14191 | -0.020776 | | 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | 0.015460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.199446 Printed all double excitations greater than 0.014871 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2837 % Double Excitation Contribution (+/-): 0.1570 % / 0.5593 % ||T1||/||T2|| : 11.7729 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | -0.416139 | | 3 1 | 2 3 | 64 | | 0.851441 | | 3 1 | 3 3 | 65 | | -0.244184 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.018450 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.023122 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | 0.023658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.199282 Printed all double excitations greater than 0.016927 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6365 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5154 % Double Excitation Contribution (+/-): 0.4542 % / 1.0304 % ||T1||/||T2|| : 8.1460 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.913377 | | 3 1 | 2 2 | 33 | | 0.259039 | | 3 1 | 3 2 | 34 | | -0.254760 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 44 2 1 | 41 44 | (-) 7093 | 0.029307 | | 3 1 1 1 | 20 45 1 1 | 20 45 | (+) 7236 | -0.024706 | | 3 1 1 1 | 20 45 1 1 | 20 45 | (-) 7236 | 0.028729 | | 1 1 3 1 | 44 44 1 1 | 153 44 | (-) 7205 | 0.028775 | | 2 2 3 1 | 17 10 1 3 | 96 72 | (+) 45134 | 0.025245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.198510 Printed all double excitations greater than 0.024369 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 51976 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 49 Start vector guessed from diagonal ... selected element no. 80 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7172796719 19.5181727379 2 0.8149379109 22.1755886005 3 0.8149904227 22.1770175207 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -111.015215351660189 @@ 4 2 -110.917557112664056 @@ 4 3 -110.917504600810759 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.5182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8434 % Double Excitation Contribution : 3.1566 % ||T1||/||T2|| : 5.5389 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 33 | | 0.981094 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.050209 | | 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | -0.058655 | | 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | -0.063059 | | 4 1 1 1 | 9 13 1 2 | 9 68 | 34275 | -0.042310 | | 4 1 1 1 | 11 13 1 2 | 11 68 | 34277 | 0.049414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.196818 Printed all double excitations greater than 0.035534 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.1756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5804 % Double Excitation Contribution : 3.4196 % ||T1||/||T2|| : 5.3144 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 | 80 | | -0.646864 | | 3 2 | 1 1 | 49 | | 0.646864 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 1 | 33 1 | 33 | 0.009171 | | 3 2 1 1 | 5 1 2 1 | 36 1 | 36 | -0.009649 | | 3 2 1 1 | 2 1 3 1 | 64 1 | 64 | -0.007887 | | 3 2 1 1 | 3 1 3 1 | 65 1 | 65 | 0.009581 | | 3 2 1 1 | 1 2 1 2 | 1 33 | 5249 | -0.009171 | | 3 2 1 1 | 1 5 1 2 | 1 36 | 5741 | 0.009649 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.015999 | | 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | 0.013178 | | 3 2 1 1 | 1 2 1 3 | 1 64 | 10333 | 0.007887 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.015999 | | 3 2 1 1 | 1 3 1 3 | 1 65 | 10497 | -0.009581 | | 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | -0.013178 | | 4 2 2 1 | 4 1 1 1 | 97 1 | 97 | -0.008278 | | 4 2 2 1 | 9 1 1 1 | 102 1 | 102 | -0.011281 | | 4 2 2 1 | 1 1 1 3 | 94 63 | 10262 | -0.007978 | | 4 2 2 1 | 2 1 1 3 | 95 63 | 10263 | -0.010973 | | 4 2 2 1 | 4 1 1 3 | 97 63 | 10265 | -0.013870 | | 4 2 2 1 | 4 2 1 3 | 97 64 | 10429 | -0.009156 | | 4 2 2 1 | 4 3 1 3 | 97 65 | 10593 | 0.009213 | | 1 2 3 1 | 40 1 1 1 | 149 1 | 149 | 0.008278 | | 1 2 3 1 | 41 1 1 1 | 150 1 | 150 | -0.011281 | | 1 2 3 1 | 40 1 1 3 | 149 63 | 10317 | 0.013870 | | 1 2 3 1 | 40 2 1 3 | 149 64 | 10481 | 0.009156 | | 1 2 3 1 | 40 3 1 3 | 149 65 | 10645 | -0.009213 | | 3 1 1 2 | 1 1 1 1 | 1 94 | 15253 | -0.008278 | | 3 1 1 2 | 1 1 3 1 | 63 94 | 15315 | -0.013870 | | 3 1 1 2 | 2 1 3 1 | 64 94 | 15316 | -0.009156 | | 3 1 1 2 | 3 1 3 1 | 65 94 | 15317 | 0.009213 | | 3 1 1 2 | 1 2 1 1 | 1 95 | 15417 | 0.011281 | | 3 1 1 2 | 1 17 3 1 | 63 110 | 17939 | 0.007978 | | 3 1 1 2 | 1 18 3 1 | 63 111 | 18103 | 0.010973 | | 3 1 1 2 | 1 20 1 1 | 1 113 | 18369 | -0.008278 | | 3 1 1 2 | 1 20 3 1 | 63 113 | 18431 | -0.013870 | | 3 1 1 2 | 2 20 3 1 | 64 113 | 18432 | -0.009156 | | 3 1 1 2 | 3 20 3 1 | 65 113 | 18433 | 0.009213 | | 3 1 1 2 | 1 25 1 1 | 1 118 | 19189 | -0.011281 | | 4 1 1 1 | 11 45 1 2 | 11 100 | 37797 | -0.010947 | | 4 1 1 1 | 7 46 1 2 | 7 101 | 37903 | -0.008924 | | 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | -0.036872 | | 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | -0.011073 | | 4 1 1 1 | 10 46 1 2 | 10 101 | 37906 | -0.008826 | | 4 1 1 1 | 11 46 1 2 | 11 101 | 37907 | 0.009242 | | 4 1 1 1 | 12 46 1 2 | 12 101 | 37908 | 0.012476 | | 4 1 1 1 | 13 46 1 2 | 13 101 | 37909 | 0.023792 | | 4 1 1 1 | 14 46 1 2 | 14 101 | 37910 | 0.016020 | | 4 1 1 1 | 16 46 1 2 | 16 101 | 37912 | -0.008447 | | 4 1 1 1 | 6 46 2 2 | 22 101 | 37918 | 0.008992 | | 4 1 1 1 | 8 54 1 3 | 8 164 | 44834 | 0.010947 | | 4 1 1 1 | 4 55 1 3 | 4 165 | 44940 | 0.008924 | | 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | 0.036872 | | 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | 0.011073 | | 4 1 1 1 | 7 55 1 3 | 7 165 | 44943 | -0.008826 | | 4 1 1 1 | 8 55 1 3 | 8 165 | 44944 | -0.009242 | | 4 1 1 1 | 9 55 1 3 | 9 165 | 44945 | -0.012476 | | 4 1 1 1 | 10 55 1 3 | 10 165 | 44946 | -0.023792 | | 4 1 1 1 | 11 55 1 3 | 11 165 | 44947 | -0.016020 | | 4 1 1 1 | 13 55 1 3 | 13 165 | 44949 | 0.008447 | | 4 1 1 1 | 3 55 2 3 | 19 165 | 44955 | -0.008992 | | 3 1 2 1 | 12 13 1 2 | 60 68 | 34326 | -0.008826 | | 3 1 2 1 | 14 45 1 2 | 62 100 | 37848 | -0.026970 | | 3 1 2 1 | 16 45 1 2 | 64 100 | 37850 | -0.020757 | | 3 1 2 1 | 18 45 1 2 | 66 100 | 37852 | -0.010634 | | 3 1 2 1 | 19 45 1 2 | 67 100 | 37853 | -0.014495 | | 3 1 2 1 | 21 45 1 2 | 69 100 | 37855 | 0.019474 | | 3 1 2 1 | 26 45 1 2 | 74 100 | 37860 | -0.008184 | | 3 1 2 1 | 29 45 1 2 | 77 100 | 37863 | 0.008919 | | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.030908 | | 3 1 2 1 | 16 46 1 2 | 64 101 | 37960 | -0.033367 | | 3 1 2 1 | 17 46 1 2 | 65 101 | 37961 | 0.014678 | | 3 1 2 1 | 19 46 1 2 | 67 101 | 37963 | 0.017429 | | 3 1 2 1 | 23 48 1 2 | 71 103 | 38187 | -0.008622 | | 3 1 2 1 | 11 54 1 3 | 59 164 | 44885 | 0.026970 | | 3 1 2 1 | 13 54 1 3 | 61 164 | 44887 | 0.020757 | | 3 1 2 1 | 15 54 1 3 | 63 164 | 44889 | 0.010634 | | 3 1 2 1 | 16 54 1 3 | 64 164 | 44890 | 0.014495 | | 3 1 2 1 | 18 54 1 3 | 66 164 | 44892 | -0.019474 | | 3 1 2 1 | 23 54 1 3 | 71 164 | 44897 | 0.008184 | | 3 1 2 1 | 26 54 1 3 | 74 164 | 44900 | -0.008919 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.030908 | | 3 1 2 1 | 13 55 1 3 | 61 165 | 44997 | 0.030506 | | 3 1 2 1 | 14 55 1 3 | 62 165 | 44998 | -0.014542 | | 3 1 2 1 | 16 55 1 3 | 64 165 | 45000 | -0.014847 | | 2 1 3 1 | 12 13 1 2 | 91 68 | 34357 | 0.008826 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.030908 | | 2 1 3 1 | 16 46 1 2 | 95 101 | 37991 | -0.030506 | | 2 1 3 1 | 17 46 1 2 | 96 101 | 37992 | 0.014542 | | 2 1 3 1 | 19 46 1 2 | 98 101 | 37994 | 0.014847 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.030908 | | 2 1 3 1 | 13 55 1 3 | 92 165 | 45028 | 0.033367 | | 2 1 3 1 | 14 55 1 3 | 93 165 | 45029 | -0.014678 | | 2 1 3 1 | 16 55 1 3 | 95 165 | 45031 | -0.017429 | | 2 2 3 2 | 20 2 1 1 | 99 167 | 45255 | 0.008622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9279 Printed all single excitations greater than 0.196551 Printed all double excitations greater than 0.007397 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.1770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2891 % Double Excitation Contribution : 3.7109 % ||T1||/||T2|| : 5.0939 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 | 80 | | 0.653619 | | 3 2 | 1 1 | 49 | | 0.653619 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.011003 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.008037 | | 3 2 1 1 | 2 1 2 1 | 33 1 | 33 | 0.009567 | | 3 2 1 1 | 5 1 2 1 | 36 1 | 36 | -0.009764 | | 3 2 1 1 | 2 1 3 1 | 64 1 | 64 | -0.008334 | | 3 2 1 1 | 3 1 3 1 | 65 1 | 65 | 0.009993 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 329 | -0.008037 | | 3 2 1 1 | 1 1 2 2 | 32 32 | 5116 | 0.009266 | | 3 2 1 1 | 2 1 2 2 | 33 32 | 5117 | 0.009222 | | 3 2 1 1 | 1 2 1 2 | 1 33 | 5249 | 0.009567 | | 3 2 1 1 | 1 2 2 2 | 32 33 | 5280 | 0.009222 | | 3 2 1 1 | 1 5 1 2 | 1 36 | 5741 | -0.009764 | | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.028926 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.022138 | | 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | 0.018165 | | 3 2 1 1 | 1 2 1 3 | 1 64 | 10333 | -0.008334 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.022138 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.007954 | | 3 2 1 1 | 1 3 1 3 | 1 65 | 10497 | 0.009993 | | 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | 0.018165 | | 4 2 2 1 | 4 1 1 1 | 97 1 | 97 | -0.008303 | | 4 2 2 1 | 9 1 1 1 | 102 1 | 102 | -0.011343 | | 4 2 2 1 | 1 1 1 3 | 94 63 | 10262 | -0.008142 | | 4 2 2 1 | 2 1 1 3 | 95 63 | 10263 | -0.011310 | | 4 2 2 1 | 4 1 1 3 | 97 63 | 10265 | -0.014054 | | 4 2 2 1 | 4 2 1 3 | 97 64 | 10429 | -0.008950 | | 4 2 2 1 | 4 3 1 3 | 97 65 | 10593 | 0.009167 | | 1 2 3 1 | 41 1 1 1 | 150 1 | 150 | -0.010661 | | 3 1 1 2 | 1 2 1 1 | 1 95 | 15417 | -0.010661 | | 3 1 1 2 | 1 17 3 1 | 63 110 | 17939 | -0.008142 | | 3 1 1 2 | 1 18 3 1 | 63 111 | 18103 | -0.011310 | | 3 1 1 2 | 1 20 1 1 | 1 113 | 18369 | 0.008303 | | 3 1 1 2 | 1 20 3 1 | 63 113 | 18431 | 0.014054 | | 3 1 1 2 | 2 20 3 1 | 64 113 | 18432 | 0.008950 | | 3 1 1 2 | 3 20 3 1 | 65 113 | 18433 | -0.009167 | | 3 1 1 2 | 1 25 1 1 | 1 118 | 19189 | 0.011343 | | 4 1 2 2 | 4 20 1 1 | 97 113 | 18465 | 0.009703 | | 1 1 3 2 | 40 1 1 1 | 149 94 | 15401 | 0.009512 | | 4 1 1 1 | 11 45 1 2 | 11 100 | 37797 | -0.011133 | | 4 1 1 1 | 7 46 1 2 | 7 101 | 37903 | -0.009119 | | 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | -0.037532 | | 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | -0.011194 | | 4 1 1 1 | 10 46 1 2 | 10 101 | 37906 | -0.008874 | | 4 1 1 1 | 11 46 1 2 | 11 101 | 37907 | 0.009373 | | 4 1 1 1 | 12 46 1 2 | 12 101 | 37908 | 0.012656 | | 4 1 1 1 | 13 46 1 2 | 13 101 | 37909 | 0.024153 | | 4 1 1 1 | 14 46 1 2 | 14 101 | 37910 | 0.016193 | | 4 1 1 1 | 16 46 1 2 | 16 101 | 37912 | -0.008559 | | 4 1 1 1 | 6 46 2 2 | 22 101 | 37918 | 0.009073 | | 4 1 1 1 | 8 54 1 3 | 8 164 | 44834 | -0.011133 | | 4 1 1 1 | 4 55 1 3 | 4 165 | 44940 | -0.009119 | | 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | -0.037532 | | 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | -0.011194 | | 4 1 1 1 | 7 55 1 3 | 7 165 | 44943 | 0.008874 | | 4 1 1 1 | 8 55 1 3 | 8 165 | 44944 | 0.009373 | | 4 1 1 1 | 9 55 1 3 | 9 165 | 44945 | 0.012656 | | 4 1 1 1 | 10 55 1 3 | 10 165 | 44946 | 0.024153 | | 4 1 1 1 | 11 55 1 3 | 11 165 | 44947 | 0.016193 | | 4 1 1 1 | 13 55 1 3 | 13 165 | 44949 | -0.008559 | | 4 1 1 1 | 3 55 2 3 | 19 165 | 44955 | 0.009073 | | 3 1 2 1 | 14 45 1 2 | 62 100 | 37848 | -0.027504 | | 3 1 2 1 | 16 45 1 2 | 64 100 | 37850 | -0.021100 | | 3 1 2 1 | 18 45 1 2 | 66 100 | 37852 | -0.010880 | | 3 1 2 1 | 19 45 1 2 | 67 100 | 37853 | -0.014766 | | 3 1 2 1 | 21 45 1 2 | 69 100 | 37855 | 0.019803 | | 3 1 2 1 | 26 45 1 2 | 74 100 | 37860 | -0.008351 | | 3 1 2 1 | 29 45 1 2 | 77 100 | 37863 | 0.009068 | | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.035759 | | 3 1 2 1 | 16 46 1 2 | 64 101 | 37960 | -0.034727 | | 3 1 2 1 | 17 46 1 2 | 65 101 | 37961 | 0.015163 | | 3 1 2 1 | 19 46 1 2 | 67 101 | 37963 | 0.017738 | | 3 1 2 1 | 23 48 1 2 | 71 103 | 38187 | -0.007738 | | 3 1 2 1 | 11 54 1 3 | 59 164 | 44885 | -0.027504 | | 3 1 2 1 | 13 54 1 3 | 61 164 | 44887 | -0.021100 | | 3 1 2 1 | 15 54 1 3 | 63 164 | 44889 | -0.010880 | | 3 1 2 1 | 16 54 1 3 | 64 164 | 44890 | -0.014766 | | 3 1 2 1 | 18 54 1 3 | 66 164 | 44892 | 0.019803 | | 3 1 2 1 | 23 54 1 3 | 71 164 | 44897 | -0.008351 | | 3 1 2 1 | 26 54 1 3 | 74 164 | 44900 | 0.009068 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.032736 | | 3 1 2 1 | 13 55 1 3 | 61 165 | 44997 | -0.030772 | | 3 1 2 1 | 14 55 1 3 | 62 165 | 44998 | 0.014675 | | 3 1 2 1 | 16 55 1 3 | 64 165 | 45000 | 0.014754 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.032736 | | 2 1 3 1 | 16 46 1 2 | 95 101 | 37991 | -0.030772 | | 2 1 3 1 | 17 46 1 2 | 96 101 | 37992 | 0.014675 | | 2 1 3 1 | 19 46 1 2 | 98 101 | 37994 | 0.014754 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.035759 | | 2 1 3 1 | 13 55 1 3 | 92 165 | 45028 | -0.034727 | | 2 1 3 1 | 14 55 1 3 | 93 165 | 45029 | 0.015163 | | 2 1 3 1 | 16 55 1 3 | 95 165 | 45031 | 0.017738 | | 2 2 3 2 | 20 2 1 1 | 99 167 | 45255 | -0.007738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9389 Printed all single excitations greater than 0.196254 Printed all double excitations greater than 0.007706 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 103842 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 49 Start vector guessed from diagonal ... selected element no. 80 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6969565619 18.9651527844 2 0.8025562607 21.8386667599 3 0.8149840773 22.1768448517 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -111.035538461621329 @@ 4 2 -110.929938762857645 @@ 4 3 -110.917510946279975 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.9652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3952 % Double Excitation Contribution (+/-): 0.1207 % / 0.4841 % ||T1||/||T2|| : 12.8196 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 33 | | 0.979017 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.020963 | | 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | 0.027894 | | 4 1 1 1 | 11 13 1 2 | 11 68 | (-) 34277 | -0.019352 | | 3 1 2 1 | 13 13 1 2 | 61 68 | (-) 34327 | 0.015669 | | 2 1 3 1 | 13 13 1 2 | 92 68 | (-) 34358 | 0.015669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.199394 Printed all double excitations greater than 0.015554 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8387 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8901 % Double Excitation Contribution (+/-): 0.3259 % / 0.7840 % ||T1||/||T2|| : 9.4393 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 | 80 | | 0.624475 | | 2 3 | 2 1 | 81 | | 0.211752 | | 3 2 | 1 1 | 49 | | 0.624475 | | 3 2 | 2 1 | 50 | | 0.211752 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 1 | 33 1 | (-) 33 | -0.004350 | | 3 2 1 1 | 5 1 2 1 | 36 1 | (-) 36 | 0.004606 | | 3 2 1 1 | 3 1 3 1 | 65 1 | (-) 65 | -0.004457 | | 3 2 1 1 | 1 2 1 2 | 1 33 | (-) 5249 | 0.004350 | | 3 2 1 1 | 1 5 1 2 | 1 36 | (-) 5741 | -0.004606 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.008345 | | 3 2 1 1 | 3 1 3 3 | 65 63 | (-) 10233 | -0.006658 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.008345 | | 3 2 1 1 | 1 3 1 3 | 1 65 | (-) 10497 | 0.004457 | | 3 2 1 1 | 1 3 3 3 | 63 65 | (-) 10559 | 0.006658 | | 4 2 2 1 | 9 1 1 1 | 102 1 | (-) 102 | 0.005024 | | 4 2 2 1 | 1 1 1 3 | 94 63 | (-) 10262 | -0.004278 | | 1 2 3 1 | 41 1 1 1 | 150 1 | (-) 150 | 0.005379 | | 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | -0.008151 | | 1 2 3 1 | 40 2 1 3 | 149 64 | (-) 10481 | -0.005731 | | 1 2 3 1 | 40 3 1 3 | 149 65 | (-) 10645 | 0.006068 | | 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | 0.008151 | | 3 1 1 2 | 2 1 3 1 | 64 94 | (-) 15316 | 0.005731 | | 3 1 1 2 | 3 1 3 1 | 65 94 | (-) 15317 | -0.006068 | | 3 1 1 2 | 1 2 1 1 | 1 95 | (-) 15417 | -0.005379 | | 3 1 1 2 | 1 17 3 1 | 63 110 | (-) 17939 | 0.004278 | | 3 1 1 2 | 1 25 1 1 | 1 118 | (-) 19189 | 0.005024 | | 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | 0.005338 | | 4 1 1 1 | 11 45 1 2 | 11 100 | (+) 37797 | -0.004757 | | 4 1 1 1 | 11 45 1 2 | 11 100 | (-) 37797 | 0.005193 | | 4 1 1 1 | 14 45 1 2 | 14 100 | (+) 37800 | -0.004814 | | 4 1 1 1 | 7 46 1 2 | 7 101 | (-) 37903 | 0.004259 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | -0.012081 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | 0.017308 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | -0.005639 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | 0.005193 | | 4 1 1 1 | 10 46 1 2 | 10 101 | (-) 37906 | 0.004255 | | 4 1 1 1 | 11 46 1 2 | 11 101 | (+) 37907 | 0.004562 | | 4 1 1 1 | 11 46 1 2 | 11 101 | (-) 37907 | -0.004293 | | 4 1 1 1 | 12 46 1 2 | 12 101 | (-) 37908 | -0.005950 | | 4 1 1 1 | 13 46 1 2 | 13 101 | (+) 37909 | 0.009194 | | 4 1 1 1 | 13 46 1 2 | 13 101 | (-) 37909 | -0.011316 | | 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | 0.005652 | | 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | -0.007660 | | 4 1 1 1 | 6 46 2 2 | 22 101 | (-) 37918 | -0.004343 | | 4 1 1 1 | 8 54 1 3 | 8 164 | (+) 44834 | -0.004757 | | 4 1 1 1 | 8 54 1 3 | 8 164 | (-) 44834 | 0.005193 | | 4 1 1 1 | 11 54 1 3 | 11 164 | (+) 44837 | -0.004814 | | 4 1 1 1 | 4 55 1 3 | 4 165 | (-) 44940 | 0.004259 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | -0.012081 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | 0.017308 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | -0.005639 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | 0.005193 | | 4 1 1 1 | 7 55 1 3 | 7 165 | (-) 44943 | -0.004255 | | 4 1 1 1 | 8 55 1 3 | 8 165 | (+) 44944 | 0.004562 | | 4 1 1 1 | 8 55 1 3 | 8 165 | (-) 44944 | -0.004293 | | 4 1 1 1 | 9 55 1 3 | 9 165 | (-) 44945 | -0.005950 | | 4 1 1 1 | 10 55 1 3 | 10 165 | (+) 44946 | 0.009194 | | 4 1 1 1 | 10 55 1 3 | 10 165 | (-) 44946 | -0.011316 | | 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | 0.005652 | | 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | -0.007660 | | 4 1 1 1 | 3 55 2 3 | 19 165 | (-) 44955 | -0.004343 | | 3 1 2 1 | 14 45 1 2 | 62 100 | (+) 37848 | -0.011561 | | 3 1 2 1 | 14 45 1 2 | 62 100 | (-) 37848 | 0.012665 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (+) 37850 | -0.008693 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | 0.009784 | | 3 1 2 1 | 18 45 1 2 | 66 100 | (+) 37852 | -0.004566 | | 3 1 2 1 | 18 45 1 2 | 66 100 | (-) 37852 | 0.004987 | | 3 1 2 1 | 19 45 1 2 | 67 100 | (+) 37853 | -0.006675 | | 3 1 2 1 | 19 45 1 2 | 67 100 | (-) 37853 | 0.006822 | | 3 1 2 1 | 21 45 1 2 | 69 100 | (+) 37855 | 0.008036 | | 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | -0.009216 | | 3 1 2 1 | 29 45 1 2 | 77 100 | (-) 37863 | -0.004239 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.014014 | | 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | 0.015898 | | 3 1 2 1 | 17 46 1 2 | 65 101 | (-) 37961 | -0.007010 | | 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | -0.008447 | | 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | 0.004672 | | 3 1 2 1 | 11 54 1 3 | 59 164 | (+) 44885 | -0.011561 | | 3 1 2 1 | 11 54 1 3 | 59 164 | (-) 44885 | 0.012665 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (+) 44887 | -0.008693 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | 0.009784 | | 3 1 2 1 | 15 54 1 3 | 63 164 | (+) 44889 | -0.004566 | | 3 1 2 1 | 15 54 1 3 | 63 164 | (-) 44889 | 0.004987 | | 3 1 2 1 | 16 54 1 3 | 64 164 | (+) 44890 | -0.006675 | | 3 1 2 1 | 16 54 1 3 | 64 164 | (-) 44890 | 0.006822 | | 3 1 2 1 | 18 54 1 3 | 66 164 | (+) 44892 | 0.008036 | | 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | -0.009216 | | 3 1 2 1 | 26 54 1 3 | 74 164 | (-) 44900 | -0.004239 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.012555 | | 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | 0.014001 | | 3 1 2 1 | 14 55 1 3 | 62 165 | (-) 44998 | -0.006758 | | 3 1 2 1 | 16 55 1 3 | 64 165 | (-) 45000 | -0.007021 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.012555 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | -0.012403 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | 0.014001 | | 2 1 3 1 | 17 46 1 2 | 96 101 | (+) 37992 | 0.007323 | | 2 1 3 1 | 17 46 1 2 | 96 101 | (-) 37992 | -0.006758 | | 2 1 3 1 | 19 46 1 2 | 98 101 | (+) 37994 | 0.006896 | | 2 1 3 1 | 19 46 1 2 | 98 101 | (-) 37994 | -0.007021 | | 2 1 3 1 | 23 48 1 2 | 102 103 | (-) 38218 | 0.004291 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.014014 | | 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | 0.015898 | | 2 1 3 1 | 14 55 1 3 | 93 165 | (-) 45029 | -0.007010 | | 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | -0.008447 | | 3 2 2 2 | 20 2 1 1 | 68 167 | (-) 45224 | 0.004291 | | 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | 0.012403 | | 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | 0.004672 | | 2 2 3 2 | 1 6 1 1 | 80 171 | (+) 45676 | -0.007323 | | 2 2 3 2 | 15 10 1 1 | 94 175 | (+) 46130 | -0.006896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9363 Printed all single excitations greater than 0.198887 Printed all double excitations greater than 0.004214 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.1768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7281 % Double Excitation Contribution (+/-): 0.3725 % / 0.8994 % ||T1||/||T2|| : 8.8103 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 | 80 | | 0.653533 | | 3 2 | 1 1 | 49 | | -0.653533 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.005499 | | 3 2 1 1 | 2 1 2 1 | 33 1 | (-) 33 | 0.004814 | | 3 2 1 1 | 5 1 2 1 | 36 1 | (-) 36 | -0.004900 | | 3 2 1 1 | 3 1 3 1 | 65 1 | (-) 65 | 0.005061 | | 3 2 1 1 | 1 1 2 2 | 32 32 | (-) 5116 | 0.004605 | | 3 2 1 1 | 2 1 2 2 | 33 32 | (-) 5117 | 0.004714 | | 3 2 1 1 | 1 2 1 2 | 1 33 | (-) 5249 | 0.004814 | | 3 2 1 1 | 1 2 2 2 | 32 33 | (-) 5280 | 0.004714 | | 3 2 1 1 | 1 5 1 2 | 1 36 | (-) 5741 | -0.004900 | | 3 2 1 1 | 1 1 1 3 | 1 63 | (+) 10169 | -0.005689 | | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.013540 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.010785 | | 3 2 1 1 | 3 1 3 3 | 65 63 | (-) 10233 | 0.008669 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.010785 | | 3 2 1 1 | 1 3 1 3 | 1 65 | (-) 10497 | 0.005061 | | 3 2 1 1 | 1 3 3 3 | 63 65 | (-) 10559 | 0.008669 | | 4 2 2 1 | 9 1 1 1 | 102 1 | (-) 102 | -0.005332 | | 1 2 3 1 | 41 1 1 1 | 150 1 | (-) 150 | -0.005332 | | 3 1 1 2 | 1 2 1 1 | 1 95 | (-) 15417 | -0.005332 | | 3 1 1 2 | 1 25 1 1 | 1 118 | (-) 19189 | 0.005332 | | 4 1 2 2 | 4 20 1 1 | 97 113 | (-) 18465 | -0.004916 | | 1 1 3 2 | 40 1 1 1 | 149 94 | (-) 15401 | 0.004916 | | 4 1 1 1 | 11 45 1 2 | 11 100 | (+) 37797 | 0.005055 | | 4 1 1 1 | 11 45 1 2 | 11 100 | (-) 37797 | -0.005529 | | 4 1 1 1 | 14 45 1 2 | 14 100 | (+) 37800 | 0.005102 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | 0.013081 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | -0.018620 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | 0.006185 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | -0.005595 | | 4 1 1 1 | 11 46 1 2 | 11 101 | (+) 37907 | -0.004956 | | 4 1 1 1 | 11 46 1 2 | 11 101 | (-) 37907 | 0.004670 | | 4 1 1 1 | 12 46 1 2 | 12 101 | (-) 37908 | 0.006301 | | 4 1 1 1 | 13 46 1 2 | 13 101 | (+) 37909 | -0.009805 | | 4 1 1 1 | 13 46 1 2 | 13 101 | (-) 37909 | 0.012015 | | 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | -0.006195 | | 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | 0.008093 | | 4 1 1 1 | 6 46 2 2 | 22 101 | (-) 37918 | 0.004543 | | 4 1 1 1 | 8 54 1 3 | 8 164 | (+) 44834 | -0.005055 | | 4 1 1 1 | 8 54 1 3 | 8 164 | (-) 44834 | 0.005529 | | 4 1 1 1 | 11 54 1 3 | 11 164 | (+) 44837 | -0.005102 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | -0.013081 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | 0.018620 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | -0.006185 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | 0.005595 | | 4 1 1 1 | 8 55 1 3 | 8 165 | (+) 44944 | 0.004956 | | 4 1 1 1 | 8 55 1 3 | 8 165 | (-) 44944 | -0.004670 | | 4 1 1 1 | 9 55 1 3 | 9 165 | (-) 44945 | -0.006301 | | 4 1 1 1 | 10 55 1 3 | 10 165 | (+) 44946 | 0.009805 | | 4 1 1 1 | 10 55 1 3 | 10 165 | (-) 44946 | -0.012015 | | 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | 0.006195 | | 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | -0.008093 | | 4 1 1 1 | 3 55 2 3 | 19 165 | (-) 44955 | -0.004543 | | 3 1 2 1 | 14 45 1 2 | 62 100 | (+) 37848 | 0.012405 | | 3 1 2 1 | 14 45 1 2 | 62 100 | (-) 37848 | -0.013620 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (+) 37850 | 0.009317 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | -0.010483 | | 3 1 2 1 | 18 45 1 2 | 66 100 | (+) 37852 | 0.004911 | | 3 1 2 1 | 18 45 1 2 | 66 100 | (-) 37852 | -0.005369 | | 3 1 2 1 | 19 45 1 2 | 67 100 | (+) 37853 | 0.007141 | | 3 1 2 1 | 19 45 1 2 | 67 100 | (-) 37853 | -0.007319 | | 3 1 2 1 | 21 45 1 2 | 69 100 | (+) 37855 | -0.008579 | | 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | 0.009834 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.017131 | | 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | -0.017390 | | 3 1 2 1 | 17 46 1 2 | 65 101 | (-) 37961 | 0.007595 | | 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | 0.008993 | | 3 1 2 1 | 11 54 1 3 | 59 164 | (+) 44885 | -0.012405 | | 3 1 2 1 | 11 54 1 3 | 59 164 | (-) 44885 | 0.013620 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (+) 44887 | -0.009317 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | 0.010483 | | 3 1 2 1 | 15 54 1 3 | 63 164 | (+) 44889 | -0.004911 | | 3 1 2 1 | 15 54 1 3 | 63 164 | (-) 44889 | 0.005369 | | 3 1 2 1 | 16 54 1 3 | 64 164 | (+) 44890 | -0.007141 | | 3 1 2 1 | 16 54 1 3 | 64 164 | (-) 44890 | 0.007319 | | 3 1 2 1 | 18 54 1 3 | 66 164 | (+) 44892 | 0.008579 | | 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | -0.009834 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.014092 | | 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | 0.014871 | | 3 1 2 1 | 14 55 1 3 | 62 165 | (-) 44998 | -0.007161 | | 3 1 2 1 | 16 55 1 3 | 64 165 | (-) 45000 | -0.007309 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.014092 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | 0.013948 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | -0.014871 | | 2 1 3 1 | 17 46 1 2 | 96 101 | (+) 37992 | -0.008266 | | 2 1 3 1 | 17 46 1 2 | 96 101 | (-) 37992 | 0.007161 | | 2 1 3 1 | 19 46 1 2 | 98 101 | (+) 37994 | -0.007446 | | 2 1 3 1 | 19 46 1 2 | 98 101 | (-) 37994 | 0.007309 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.017131 | | 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | 0.017390 | | 2 1 3 1 | 14 55 1 3 | 93 165 | (-) 45029 | -0.007595 | | 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | -0.008993 | | 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | 0.013948 | | 2 2 3 2 | 1 6 1 1 | 80 171 | (+) 45676 | -0.008266 | | 2 2 3 2 | 15 10 1 1 | 94 175 | (+) 46130 | -0.007446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9286 Printed all single excitations greater than 0.198724 Printed all double excitations greater than 0.004511 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 227 Number of t2 amplitudes : 59043 Total number of amplitudes in ccsd : 59270 Iter. 1: Coupled cluster RSTAR energy : -111.7324950235550318 Iter. 1: Coupled cluster CCSD energy : -111.7365808171518751 Iter. 2: Coupled cluster CCSD energy : -111.7407326906834726 Iter. 3: Coupled cluster CCSD energy : -111.7406609643140456 Iter. 4: Coupled cluster CCSD energy : -111.7406271416384698 Iter. 5: Coupled cluster CCSD energy : -111.7406339220264471 Iter. 6: Coupled cluster CCSD energy : -111.7406331013711025 Iter. 7: Coupled cluster CCSD energy : -111.7406329869869523 Iter. 8: Coupled cluster CCSD energy : -111.7406330069216125 Iter. 9: Coupled cluster CCSD energy : -111.7406330000294048 CCSD energy converged to within 0.10D-07 is -111.740633000029 Final 2-norm of the CC vector function: 5.02008391D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -111.3969394761 Total RSTAR energy: -111.7324950236 Total CCSD energy: -111.7406330000 +--------------------------------------------+ ! 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: 59270 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 0.4301548559 11.7051090535 2 0.4761498957 12.9566977527 3 0.6182563950 16.8236123037 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -111.310478144136113 @@ 1 2 -111.264483104357211 @@ 1 3 -111.122376605061206 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8508 % Double Excitation Contribution : 4.1492 % ||T1||/||T2|| : 4.8063 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.970514 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.063620 | | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.087011 | | 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.042534 | | 1 1 1 1 | 7 1 3 3 | 117 111 | 6897 | 0.062987 | | 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | -0.052324 | | 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | -0.052324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.195807 Printed all double excitations greater than 0.040739 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2994 % Double Excitation Contribution : 3.7006 % ||T1||/||T2|| : 5.1013 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 112 | | 0.966751 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.057349 | | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | -0.105001 | | 1 1 1 1 | 7 2 3 3 | 117 112 | 6898 | 0.075406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.196265 Printed all double excitations greater than 0.038474 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5744 % Double Excitation Contribution : 4.4256 % ||T1||/||T2|| : 4.6471 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 113 | | 0.960514 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.053685 | | 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | -0.100084 | | 1 1 1 1 | 7 3 3 3 | 117 113 | 6899 | 0.074452 | | 2 1 2 1 | 2 3 1 3 | 167 113 | 13974 | -0.051853 | | 3 1 3 1 | 2 3 1 3 | 198 113 | 19616 | -0.051853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.195524 Printed all double excitations greater than 0.042074 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118313 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 0.4005814120 10.9003747094 2 0.4427342462 12.0474116760 3 0.6013930377 16.3647370101 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -111.340051588024494 @@ 1 2 -111.297898753838410 @@ 1 3 -111.139239962326158 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2323 % Double Excitation Contribution (+/-): 0.1417 % / 0.6261 % ||T1||/||T2|| : 11.3689 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.829766 | | 1 1 | 2 3 | 112 | | 0.520299 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.021638 | | 1 1 1 1 | 7 1 3 3 | 117 111 | (-) 6897 | 0.024003 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | -0.020887 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | -0.020887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.199231 Printed all double excitations greater than 0.017524 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0345 % Double Excitation Contribution (+/-): 0.1356 % / 0.8298 % ||T1||/||T2|| : 10.1281 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | -0.515228 | | 1 1 | 2 3 | 112 | | 0.817617 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.047535 | | 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | 0.028040 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.199032 Printed all double excitations greater than 0.019651 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8599 % Double Excitation Contribution (+/-): 0.1922 % / 0.9479 % ||T1||/||T2|| : 9.3120 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 113 | | 0.943858 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.031124 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.037409 | | 1 1 1 1 | 7 3 3 3 | 117 113 | (-) 6899 | 0.027249 | | 2 1 2 1 | 2 3 1 3 | 167 113 | (-) 13974 | -0.025103 | | 3 1 3 1 | 2 3 1 3 | 198 113 | (-) 19616 | -0.025103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9462 Printed all single excitations greater than 0.198857 Printed all double excitations greater than 0.021355 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 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 0.4133654626 11.2482464229 2 0.5631538725 15.3241963936 3 0.6683054558 18.1855165278 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -111.327267537392231 @@ 2 2 -111.177479127542824 @@ 2 3 -111.072327544215952 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3343 % Double Excitation Contribution : 4.6657 % ||T1||/||T2|| : 4.5203 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.965556 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.076624 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.108646 | | 2 1 1 1 | 25 32 3 2 | 87 87 | 14191 | 0.074980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.195279 Printed all double excitations greater than 0.043201 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5519 % Double Excitation Contribution : 3.4481 % ||T1||/||T2|| : 5.2917 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 64 | | 0.953701 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 34 2 2 | 36 89 | 14468 | -0.063786 | | 2 1 1 1 | 5 34 3 2 | 67 89 | 14499 | -0.043888 | | 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | -0.040738 | | 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | -0.048885 | | 1 1 2 1 | 55 33 1 2 | 148 88 | 14416 | -0.038457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.196522 Printed all double excitations greater than 0.037138 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5106 % Double Excitation Contribution : 4.4894 % ||T1||/||T2|| : 4.6125 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.937232 | | 2 1 | 3 2 | 34 | | -0.221953 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 44 2 1 | 41 44 | 7093 | -0.054465 | | 2 1 1 1 | 20 45 1 1 | 20 45 | 7236 | -0.054449 | | 1 1 2 1 | 4 44 1 1 | 97 44 | 7149 | -0.045317 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.050596 | | 4 1 3 1 | 5 44 1 1 | 153 44 | 7205 | -0.058008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.195459 Printed all double excitations greater than 0.042376 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 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 0.3713501072 10.1049504433 2 0.5031248000 13.6907222383 3 0.6534782780 17.7820484968 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -111.369282892832700 @@ 2 2 -111.237508200033275 @@ 2 3 -111.087154721981079 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2234 % Double Excitation Contribution (+/-): 0.1022 % / 0.6744 % ||T1||/||T2|| : 11.3036 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.889928 | | 2 1 | 2 3 | 64 | | 0.357410 | | 2 1 | 3 3 | 65 | | -0.261597 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.023130 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.035838 | | 2 1 1 1 | 25 32 3 2 | 87 87 | (-) 14191 | -0.027904 | | 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.017987 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.199222 Printed all double excitations greater than 0.017625 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0194 % Double Excitation Contribution (+/-): 0.1491 % / 0.8316 % ||T1||/||T2|| : 10.0486 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | -0.409968 | | 2 1 | 2 3 | 64 | | 0.852566 | | 2 1 | 3 3 | 65 | | -0.244763 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.020638 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.028884 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | 0.031261 | | 4 1 3 1 | 2 33 1 2 | 150 88 | (-) 14418 | -0.020642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.199017 Printed all double excitations greater than 0.019805 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5582 % Double Excitation Contribution (+/-): 0.3655 % / 1.0763 % ||T1||/||T2|| : 8.2680 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.899454 | | 2 1 | 2 2 | 33 | | 0.282003 | | 2 1 | 3 2 | 34 | | -0.273194 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 44 2 1 | 41 44 | (-) 7093 | 0.025305 | | 2 1 1 1 | 20 45 1 1 | 20 45 | (-) 7236 | 0.026014 | | 4 1 3 1 | 5 44 1 1 | 153 44 | (-) 7205 | 0.025520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.198553 Printed all double excitations greater than 0.024015 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 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 0.4133654626 11.2482464230 2 0.5631538725 15.3241963936 3 0.6683054558 18.1855165278 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -111.327267537392061 @@ 3 2 -111.177479127542384 @@ 3 3 -111.072327544215824 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3343 % Double Excitation Contribution : 4.6657 % ||T1||/||T2|| : 4.5203 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.965556 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.076624 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.108646 | | 3 1 1 1 | 25 32 3 2 | 87 87 | 14191 | 0.074980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.195279 Printed all double excitations greater than 0.043201 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5519 % Double Excitation Contribution : 3.4481 % ||T1||/||T2|| : 5.2917 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 64 | | 0.953701 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 34 2 2 | 36 89 | 14468 | -0.043888 | | 3 1 1 1 | 5 34 3 2 | 67 89 | 14499 | -0.063786 | | 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | -0.040738 | | 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | -0.048885 | | 1 1 3 1 | 39 33 1 2 | 148 88 | 14416 | -0.038457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.196522 Printed all double excitations greater than 0.037138 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5106 % Double Excitation Contribution : 4.4894 % ||T1||/||T2|| : 4.6125 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.937232 | | 3 1 | 3 2 | 34 | | -0.221953 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 44 2 1 | 41 44 | 7093 | -0.054465 | | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.050596 | | 3 1 1 1 | 20 45 1 1 | 20 45 | 7236 | -0.058008 | | 4 1 2 1 | 4 44 1 1 | 97 44 | 7149 | -0.045317 | | 1 1 3 1 | 44 44 1 1 | 153 44 | 7205 | -0.054449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.195459 Printed all double excitations greater than 0.042376 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 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 0.3713501072 10.1049504433 2 0.5031248000 13.6907222383 3 0.6534782780 17.7820484968 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -111.369282892832658 @@ 3 2 -111.237508200032750 @@ 3 3 -111.087154721981022 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2234 % Double Excitation Contribution (+/-): 0.1022 % / 0.6744 % ||T1||/||T2|| : 11.3036 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.889928 | | 3 1 | 2 3 | 64 | | 0.357410 | | 3 1 | 3 3 | 65 | | -0.261597 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.023130 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.035838 | | 3 1 1 1 | 25 32 3 2 | 87 87 | (-) 14191 | -0.027904 | | 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | 0.017987 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.199222 Printed all double excitations greater than 0.017625 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0194 % Double Excitation Contribution (+/-): 0.1491 % / 0.8316 % ||T1||/||T2|| : 10.0486 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | -0.409968 | | 3 1 | 2 3 | 64 | | 0.852566 | | 3 1 | 3 3 | 65 | | -0.244763 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.020638 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.028884 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | 0.031261 | | 1 1 3 1 | 41 33 1 2 | 150 88 | (-) 14418 | -0.020642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.199017 Printed all double excitations greater than 0.019805 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5582 % Double Excitation Contribution (+/-): 0.3655 % / 1.0763 % ||T1||/||T2|| : 8.2680 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.899454 | | 3 1 | 2 2 | 33 | | 0.282003 | | 3 1 | 3 2 | 34 | | -0.273194 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 44 2 1 | 41 44 | (-) 7093 | 0.025305 | | 3 1 1 1 | 20 45 1 1 | 20 45 | (-) 7236 | 0.025520 | | 1 1 3 1 | 44 44 1 1 | 153 44 | (-) 7205 | 0.026014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.198553 Printed all double excitations greater than 0.024015 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 51976 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 0.7109786473 19.3467131375 2 0.8107434784 22.0614522876 3 0.8140401451 22.1511591510 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -111.029654352704000 @@ 4 2 -110.929889521586972 @@ 4 3 -110.926592854915953 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.3467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5513 % Double Excitation Contribution : 5.4487 % ||T1||/||T2|| : 4.1657 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 33 | | 0.969742 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.064121 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.047337 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.047337 | | 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | -0.070239 | | 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | -0.083331 | | 4 1 1 1 | 9 13 1 2 | 9 68 | 34275 | -0.051639 | | 4 1 1 1 | 11 13 1 2 | 11 68 | 34277 | 0.063828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.194475 Printed all double excitations greater than 0.046685 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8229 % Double Excitation Contribution : 6.1771 % ||T1||/||T2|| : 3.8973 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 | 80 | | 0.637020 | | 3 2 | 1 1 | 49 | | 0.637020 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.071864 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.069661 | | 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | 0.053938 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.069661 | | 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | 0.053938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9123 Printed all single excitations greater than 0.193724 Printed all double excitations greater than 0.049708 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.1512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6502 % Double Excitation Contribution : 4.3498 % ||T1||/||T2|| : 4.6893 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 | 80 | | -0.639869 | | 3 2 | 1 1 | 49 | | 0.639869 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.045385 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.045385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9072 Printed all single excitations greater than 0.195602 Printed all double excitations greater than 0.041712 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 103842 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 0.6928656113 18.8538323544 2 0.8003608749 21.7789272732 3 0.8093957399 22.0247784575 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -111.047767388749406 @@ 4 2 -110.940272125141121 @@ 4 3 -110.931237260085226 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.8538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0649 % Double Excitation Contribution (+/-): 0.1198 % / 0.8154 % ||T1||/||T2|| : 10.2926 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 33 | | 0.979569 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.027997 | | 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | 0.039164 | | 4 1 1 1 | 11 13 1 2 | 11 68 | (-) 34277 | -0.027637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.199063 Printed all double excitations greater than 0.019340 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.7789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6787 % Double Excitation Contribution (+/-): 0.2831 % / 1.0381 % ||T1||/||T2|| : 8.6420 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 | 80 | | 0.620246 | | 2 3 | 2 1 | 81 | | 0.218074 | | 2 3 | 3 1 | 82 | | -0.204187 | | 3 2 | 1 1 | 49 | | 0.620246 | | 3 2 | 2 1 | 50 | | 0.218074 | | 3 2 | 3 1 | 51 | | -0.204187 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 5 1 2 1 | 36 1 | (-) 36 | 0.005119 | | 3 2 1 1 | 3 1 3 1 | 65 1 | (-) 65 | -0.005495 | | 3 2 1 1 | 1 5 1 2 | 1 36 | (-) 5741 | -0.005119 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.021500 | | 3 2 1 1 | 3 1 3 3 | 65 63 | (-) 10233 | -0.016195 | | 3 2 1 1 | 5 1 3 3 | 67 63 | (-) 10235 | -0.009784 | | 3 2 1 1 | 6 1 3 3 | 68 63 | (-) 10236 | 0.005234 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.021500 | | 3 2 1 1 | 1 3 1 3 | 1 65 | (-) 10497 | 0.005495 | | 3 2 1 1 | 1 3 3 3 | 63 65 | (-) 10559 | 0.016195 | | 3 2 1 1 | 1 5 3 3 | 63 67 | (-) 10887 | 0.009784 | | 3 2 1 1 | 1 6 3 3 | 63 68 | (-) 11051 | -0.005234 | | 4 2 2 1 | 9 1 1 1 | 102 1 | (-) 102 | 0.005170 | | 4 2 2 1 | 1 1 1 3 | 94 63 | (-) 10262 | -0.005001 | | 4 2 2 1 | 4 2 1 3 | 97 64 | (-) 10429 | -0.004835 | | 4 2 2 1 | 4 3 1 3 | 97 65 | (-) 10593 | 0.004778 | | 1 2 3 1 | 41 1 1 1 | 150 1 | (-) 150 | 0.005505 | | 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | -0.010356 | | 1 2 3 1 | 40 2 1 3 | 149 64 | (-) 10481 | -0.008781 | | 1 2 3 1 | 40 3 1 3 | 149 65 | (-) 10645 | 0.009578 | | 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | 0.010356 | | 3 1 1 2 | 2 1 3 1 | 64 94 | (-) 15316 | 0.008781 | | 3 1 1 2 | 3 1 3 1 | 65 94 | (-) 15317 | -0.009578 | | 3 1 1 2 | 1 2 1 1 | 1 95 | (-) 15417 | -0.005505 | | 3 1 1 2 | 1 17 3 1 | 63 110 | (-) 17939 | 0.005001 | | 3 1 1 2 | 2 20 3 1 | 64 113 | (-) 18432 | -0.004835 | | 3 1 1 2 | 3 20 3 1 | 65 113 | (-) 18433 | 0.004778 | | 3 1 1 2 | 1 25 1 1 | 1 118 | (-) 19189 | 0.005170 | | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.006370 | | 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | 0.007579 | | 4 1 1 1 | 11 13 1 2 | 11 68 | (-) 34277 | -0.004981 | | 4 1 1 1 | 11 45 1 2 | 11 100 | (-) 37797 | 0.004877 | | 4 1 1 1 | 7 46 1 2 | 7 101 | (-) 37903 | 0.004855 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | -0.012720 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | 0.019475 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | -0.006334 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | 0.006027 | | 4 1 1 1 | 10 46 1 2 | 10 101 | (-) 37906 | 0.006107 | | 4 1 1 1 | 11 46 1 2 | 11 101 | (+) 37907 | 0.005058 | | 4 1 1 1 | 11 46 1 2 | 11 101 | (-) 37907 | -0.004834 | | 4 1 1 1 | 12 46 1 2 | 12 101 | (-) 37908 | -0.006352 | | 4 1 1 1 | 13 46 1 2 | 13 101 | (+) 37909 | 0.010093 | | 4 1 1 1 | 13 46 1 2 | 13 101 | (-) 37909 | -0.013629 | | 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | 0.006268 | | 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | -0.008764 | | 4 1 1 1 | 16 46 1 2 | 16 101 | (-) 37912 | 0.004896 | | 4 1 1 1 | 6 46 2 2 | 22 101 | (-) 37918 | -0.004971 | | 4 1 1 1 | 8 54 1 3 | 8 164 | (-) 44834 | 0.004877 | | 4 1 1 1 | 4 55 1 3 | 4 165 | (-) 44940 | 0.004855 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | -0.012720 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | 0.019475 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | -0.006334 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | 0.006027 | | 4 1 1 1 | 7 55 1 3 | 7 165 | (-) 44943 | -0.006107 | | 4 1 1 1 | 8 55 1 3 | 8 165 | (+) 44944 | 0.005058 | | 4 1 1 1 | 8 55 1 3 | 8 165 | (-) 44944 | -0.004834 | | 4 1 1 1 | 9 55 1 3 | 9 165 | (-) 44945 | -0.006352 | | 4 1 1 1 | 10 55 1 3 | 10 165 | (+) 44946 | 0.010093 | | 4 1 1 1 | 10 55 1 3 | 10 165 | (-) 44946 | -0.013629 | | 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | 0.006268 | | 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | -0.008764 | | 4 1 1 1 | 13 55 1 3 | 13 165 | (-) 44949 | 0.004896 | | 4 1 1 1 | 3 55 2 3 | 19 165 | (-) 44955 | -0.004971 | | 3 1 2 1 | 14 45 1 2 | 62 100 | (+) 37848 | -0.009401 | | 3 1 2 1 | 14 45 1 2 | 62 100 | (-) 37848 | 0.010888 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (+) 37850 | -0.006801 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | 0.008293 | | 3 1 2 1 | 18 45 1 2 | 66 100 | (-) 37852 | 0.004990 | | 3 1 2 1 | 19 45 1 2 | 67 100 | (+) 37853 | -0.005700 | | 3 1 2 1 | 19 45 1 2 | 67 100 | (-) 37853 | 0.006144 | | 3 1 2 1 | 21 45 1 2 | 69 100 | (+) 37855 | 0.006536 | | 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | -0.008217 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.012260 | | 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | 0.015613 | | 3 1 2 1 | 17 46 1 2 | 65 101 | (-) 37961 | -0.006908 | | 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | -0.008572 | | 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | 0.005291 | | 3 1 2 1 | 11 54 1 3 | 59 164 | (+) 44885 | -0.009401 | | 3 1 2 1 | 11 54 1 3 | 59 164 | (-) 44885 | 0.010888 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (+) 44887 | -0.006801 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | 0.008293 | | 3 1 2 1 | 15 54 1 3 | 63 164 | (-) 44889 | 0.004990 | | 3 1 2 1 | 16 54 1 3 | 64 164 | (+) 44890 | -0.005700 | | 3 1 2 1 | 16 54 1 3 | 64 164 | (-) 44890 | 0.006144 | | 3 1 2 1 | 18 54 1 3 | 66 164 | (+) 44892 | 0.006536 | | 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | -0.008217 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.010097 | | 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | 0.012408 | | 3 1 2 1 | 14 55 1 3 | 62 165 | (-) 44998 | -0.006043 | | 3 1 2 1 | 16 55 1 3 | 64 165 | (-) 45000 | -0.006465 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.010097 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | -0.009686 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | 0.012408 | | 2 1 3 1 | 17 46 1 2 | 96 101 | (+) 37992 | 0.005858 | | 2 1 3 1 | 17 46 1 2 | 96 101 | (-) 37992 | -0.006043 | | 2 1 3 1 | 19 46 1 2 | 98 101 | (+) 37994 | 0.005723 | | 2 1 3 1 | 19 46 1 2 | 98 101 | (-) 37994 | -0.006465 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.012260 | | 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | 0.015613 | | 2 1 3 1 | 14 55 1 3 | 93 165 | (-) 45029 | -0.006908 | | 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | -0.008572 | | 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | 0.009686 | | 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | 0.005291 | | 2 2 3 2 | 1 6 1 1 | 80 171 | (+) 45676 | -0.005858 | | 2 2 3 2 | 15 10 1 1 | 94 175 | (+) 46130 | -0.005723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.198674 Printed all double excitations greater than 0.004598 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0248 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9087 % Double Excitation Contribution (+/-): 0.3184 % / 1.7729 % ||T1||/||T2|| : 6.8423 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 | 80 | | 0.640056 | | 2 3 | 2 1 | 81 | | 0.200624 | | 3 2 | 1 1 | 49 | | -0.640056 | | 3 2 | 2 1 | 50 | | -0.200624 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.042335 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.039738 | | 3 2 1 1 | 3 1 3 3 | 65 63 | (-) 10233 | 0.030714 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.039738 | | 3 2 1 1 | 1 3 3 3 | 63 65 | (-) 10559 | 0.030714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.197898 Printed all double excitations greater than 0.028923 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 227 Number of t2 amplitudes : 59043 Total number of amplitudes in ccsd : 59270 Iter. 1: Coupled cluster RSTAR energy : -111.7406330000294048 Iter. 1: Coupled cluster CC3 energy : -111.7501687615304036 Iter. 2: Coupled cluster CC3 energy : -111.7502694061881812 Iter. 3: Coupled cluster CC3 energy : -111.7504346396486170 Iter. 4: Coupled cluster CC3 energy : -111.7504509868558102 Iter. 5: Coupled cluster CC3 energy : -111.7504460452566803 Iter. 6: Coupled cluster CC3 energy : -111.7504466111209922 Iter. 7: Coupled cluster CC3 energy : -111.7504466331021717 Iter. 8: Coupled cluster CC3 energy : -111.7504466180851637 Iter. 9: Coupled cluster CC3 energy : -111.7504466180207601 CC3 energy converged to within 0.10D-07 is -111.750446618021 Final 2-norm of the CC vector function: 1.70052578D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -111.3969394761 Total RSTAR energy: -111.7406330000 Total CC3 energy: -111.7504466180 +--------------------------------------------+ ! 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: 59270 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= 0.618256 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4283007052 11.6546550468 2 0.4745297788 12.9126121301 3 0.6164526458 16.7745297925 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -111.322145912814690 @@ 1 2 -111.275916839218013 @@ 1 3 -111.133993972206397 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9217 % Double Excitation Contribution : 5.0783 % ||T1||/||T2|| : 4.3234 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.965858 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.074400 | | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.096340 | | 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.047660 | | 1 1 1 1 | 7 1 3 3 | 117 111 | 6897 | 0.066870 | | 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | -0.059954 | | 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | -0.059954 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.194856 Printed all double excitations greater than 0.045070 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7516 % Double Excitation Contribution : 4.2484 % ||T1||/||T2|| : 4.7474 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 112 | | 0.964249 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.061816 | | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | -0.113129 | | 1 1 1 1 | 7 2 3 3 | 117 112 | 6898 | 0.078021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.195705 Printed all double excitations greater than 0.041223 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6584 % Double Excitation Contribution : 5.3416 % ||T1||/||T2|| : 4.2096 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 113 | | 0.956234 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.061946 | | 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | -0.111412 | | 1 1 1 1 | 7 3 3 3 | 117 113 | 6899 | 0.078484 | | 2 1 2 1 | 2 3 1 3 | 167 113 | 13974 | -0.058987 | | 3 1 3 1 | 2 3 1 3 | 198 113 | 19616 | -0.058987 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.194585 Printed all double excitations greater than 0.046224 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= 0.616453 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.428301 11.654656 2 0.474529 12.912601 3 0.616453 16.774544 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -111.133993460835953 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9217 % Double Excitation Contribution : 5.0783 % ||T1||/||T2|| : 4.3234 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.965858 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.074400 | | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.096340 | | 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.047660 | | 1 1 1 1 | 7 1 3 3 | 117 111 | 6897 | 0.066870 | | 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | -0.059954 | | 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | -0.059954 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.194856 Printed all double excitations greater than 0.045070 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7516 % Double Excitation Contribution : 4.2484 % ||T1||/||T2|| : 4.7474 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 112 | | 0.964249 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.061817 | | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | -0.113129 | | 1 1 1 1 | 7 2 3 3 | 117 112 | 6898 | 0.078021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.195705 Printed all double excitations greater than 0.041223 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6584 % Double Excitation Contribution : 5.3416 % ||T1||/||T2|| : 4.2096 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 113 | | 0.956234 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.061946 | | 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | -0.111412 | | 1 1 1 1 | 7 3 3 3 | 117 113 | 6899 | 0.078484 | | 2 1 2 1 | 2 3 1 3 | 167 113 | 13974 | -0.058987 | | 3 1 3 1 | 2 3 1 3 | 198 113 | 19616 | -0.058987 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.194585 Printed all double excitations greater than 0.046224 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= 0.474529 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.428398 11.657315 2 0.474580 12.913989 Converged root to diff. -0.000051 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -111.275866257806214 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9695 % Double Excitation Contribution : 5.0305 % ||T1||/||T2|| : 4.3450 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.966104 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.073745 | | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.095792 | | 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.047403 | | 1 1 1 1 | 7 1 3 3 | 117 111 | 6897 | 0.066691 | | 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | -0.059604 | | 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | -0.059604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.194905 Printed all double excitations greater than 0.044857 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7784 % Double Excitation Contribution : 4.2216 % ||T1||/||T2|| : 4.7632 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 112 | | 0.964392 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.061560 | | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | -0.112670 | | 1 1 1 1 | 7 2 3 3 | 117 112 | 6898 | 0.077928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.195733 Printed all double excitations greater than 0.041093 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.428398 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.428429 11.658159 Converged root to diff. -0.000031 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -111.322017129298928 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9837 % Double Excitation Contribution : 5.0163 % ||T1||/||T2|| : 4.3514 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.966175 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.073552 | | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.095625 | | 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.047333 | | 1 1 1 1 | 7 1 3 3 | 117 111 | 6897 | 0.066639 | | 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | -0.059498 | | 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | -0.059498 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.194919 Printed all double excitations greater than 0.044794 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118313 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= 0.601393 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3997961939 10.8790078378 2 0.4420955567 12.0300320506 3 0.6000421968 16.3279787581 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -111.350650424125334 @@ 1 2 -111.308351061330313 @@ 1 3 -111.150404421264440 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0745 % Double Excitation Contribution (+/-): 0.1759 % / 0.7496 % ||T1||/||T2|| : 10.3463 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.834107 | | 1 1 | 2 3 | 112 | | 0.511856 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.024905 | | 1 1 1 1 | 7 1 3 3 | 117 111 | (-) 6897 | 0.025506 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | -0.023938 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | -0.023938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.199072 Printed all double excitations greater than 0.019241 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0300 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8410 % Double Excitation Contribution (+/-): 0.1669 % / 0.9920 % ||T1||/||T2|| : 9.2349 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | -0.495864 | | 1 1 | 2 3 | 112 | | 0.828780 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.053524 | | 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | 0.029816 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.198838 Printed all double excitations greater than 0.021531 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5986 % Double Excitation Contribution (+/-): 0.2349 % / 1.1665 % ||T1||/||T2|| : 8.3879 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 113 | | 0.946524 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.036518 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.041816 | | 1 1 1 1 | 7 3 3 3 | 117 113 | (-) 6899 | 0.028991 | | 2 1 2 1 | 2 3 1 3 | 167 113 | (-) 13974 | -0.028630 | | 3 1 3 1 | 2 3 1 3 | 198 113 | (-) 19616 | -0.028630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9495 Printed all single excitations greater than 0.198594 Printed all double excitations greater than 0.023676 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= 0.600042 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.399796 10.878989 2 0.442094 12.029999 3 0.600041 16.327949 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -111.150405501096998 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0745 % Double Excitation Contribution (+/-): 0.1759 % / 0.7496 % ||T1||/||T2|| : 10.3463 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.834110 | | 1 1 | 2 3 | 112 | | 0.511851 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.024905 | | 1 1 1 1 | 7 1 3 3 | 117 111 | (-) 6897 | 0.025507 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | -0.023938 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | -0.023938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.199072 Printed all double excitations greater than 0.019241 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0300 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8410 % Double Excitation Contribution (+/-): 0.1669 % / 0.9920 % ||T1||/||T2|| : 9.2349 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | -0.495861 | | 1 1 | 2 3 | 112 | | 0.828782 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.053524 | | 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | 0.029816 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.198838 Printed all double excitations greater than 0.021531 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5986 % Double Excitation Contribution (+/-): 0.2349 % / 1.1665 % ||T1||/||T2|| : 8.3879 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 113 | | 0.946525 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.036518 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.041816 | | 1 1 1 1 | 7 3 3 3 | 117 113 | (-) 6899 | 0.028991 | | 2 1 2 1 | 2 3 1 3 | 167 113 | (-) 13974 | -0.028630 | | 3 1 3 1 | 2 3 1 3 | 198 113 | (-) 19616 | -0.028630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9495 Printed all single excitations greater than 0.198594 Printed all double excitations greater than 0.023676 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= 0.442094 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.399850 10.880474 2 0.442126 12.030854 Converged root to diff. -0.000031 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -111.308320863501010 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0822 % Double Excitation Contribution (+/-): 0.1743 % / 0.7436 % ||T1||/||T2|| : 10.3901 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.833832 | | 1 1 | 2 3 | 112 | | 0.512388 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.024682 | | 1 1 1 1 | 7 1 3 3 | 117 111 | (-) 6897 | 0.025427 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | -0.023793 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | -0.023793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.199080 Printed all double excitations greater than 0.019161 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8512 % Double Excitation Contribution (+/-): 0.1654 % / 0.9834 % ||T1||/||T2|| : 9.2762 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | -0.496982 | | 1 1 | 2 3 | 112 | | 0.828177 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.053140 | | 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | 0.029728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.198848 Printed all double excitations greater than 0.021436 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.399850 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.399864 10.880859 Converged root to diff. -0.000014 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -111.350582396099213 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8809 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0838 % Double Excitation Contribution (+/-): 0.1739 % / 0.7423 % ||T1||/||T2|| : 10.3993 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.833852 | | 1 1 | 2 3 | 112 | | 0.512373 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.024644 | | 1 1 1 1 | 7 1 3 3 | 117 111 | (-) 6897 | 0.025412 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | -0.023764 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | -0.023764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.199082 Printed all double excitations greater than 0.019144 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 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= 0.668305 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4118637477 11.2073826804 2 0.5617814195 15.2868500470 3 0.6662632550 18.1299454164 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -111.338582870337717 @@ 2 2 -111.188665198558965 @@ 2 3 -111.084183363035010 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4630 % Double Excitation Contribution : 5.5370 % ||T1||/||T2|| : 4.1304 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.961120 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.087678 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.118841 | | 2 1 1 1 | 25 32 3 2 | 87 87 | 14191 | 0.078344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.194384 Printed all double excitations greater than 0.047061 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8890 % Double Excitation Contribution : 4.1110 % ||T1||/||T2|| : 4.8296 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 64 | | 0.950728 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 34 2 2 | 36 89 | 14468 | -0.071954 | | 2 1 1 1 | 5 34 3 2 | 67 89 | 14499 | -0.049955 | | 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | -0.047107 | | 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | -0.054503 | | 1 1 2 1 | 55 33 1 2 | 148 88 | 14416 | -0.041961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.195846 Printed all double excitations greater than 0.040551 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0488 % Double Excitation Contribution : 5.9512 % ||T1||/||T2|| : 3.9753 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.929844 | | 2 1 | 3 2 | 34 | | -0.220583 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 44 2 1 | 41 44 | 7093 | -0.068366 | | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.051516 | | 2 1 1 1 | 20 45 1 1 | 20 45 | 7236 | -0.063849 | | 1 1 2 1 | 4 44 1 1 | 97 44 | 7149 | -0.059907 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.061849 | | 4 1 3 1 | 5 44 1 1 | 153 44 | 7205 | -0.067542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.193958 Printed all double excitations greater than 0.048790 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= 0.666263 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.411864 11.207397 2 0.561783 15.286882 3 0.666261 18.129879 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 -111.084185820691374 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4630 % Double Excitation Contribution : 5.5370 % ||T1||/||T2|| : 4.1304 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.961120 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.087678 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.118841 | | 2 1 1 1 | 25 32 3 2 | 87 87 | 14191 | 0.078344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.194384 Printed all double excitations greater than 0.047061 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8890 % Double Excitation Contribution : 4.1110 % ||T1||/||T2|| : 4.8296 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 64 | | 0.950729 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 34 2 2 | 36 89 | 14468 | -0.071954 | | 2 1 1 1 | 5 34 3 2 | 67 89 | 14499 | -0.049955 | | 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | -0.047107 | | 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | -0.054504 | | 1 1 2 1 | 55 33 1 2 | 148 88 | 14416 | -0.041961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.195846 Printed all double excitations greater than 0.040551 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0488 % Double Excitation Contribution : 5.9512 % ||T1||/||T2|| : 3.9753 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.929844 | | 2 1 | 3 2 | 34 | | -0.220583 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 44 2 1 | 41 44 | 7093 | -0.068366 | | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.051516 | | 2 1 1 1 | 20 45 1 1 | 20 45 | 7236 | -0.063849 | | 1 1 2 1 | 4 44 1 1 | 97 44 | 7149 | -0.059907 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.061849 | | 4 1 3 1 | 5 44 1 1 | 153 44 | 7205 | -0.067542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.193958 Printed all double excitations greater than 0.048790 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= 0.561783 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.411918 11.208871 2 0.561866 15.289158 Converged root to diff. -0.000084 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -111.188580379986490 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4961 % Double Excitation Contribution : 5.5039 % ||T1||/||T2|| : 4.1435 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.961292 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.087202 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.118409 | | 2 1 1 1 | 25 32 3 2 | 87 87 | 14191 | 0.078241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.194418 Printed all double excitations greater than 0.046921 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9097 % Double Excitation Contribution : 4.0903 % ||T1||/||T2|| : 4.8423 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 64 | | 0.950844 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 34 2 2 | 36 89 | 14468 | -0.071732 | | 2 1 1 1 | 5 34 3 2 | 67 89 | 14499 | -0.049783 | | 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | -0.046861 | | 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | -0.054288 | | 1 1 2 1 | 55 33 1 2 | 148 88 | 14416 | -0.041857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.195867 Printed all double excitations greater than 0.040449 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.411918 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.411993 11.210891 Converged root to diff. -0.000074 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -111.338453955328120 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5391 % Double Excitation Contribution : 5.4609 % ||T1||/||T2|| : 4.1608 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.961520 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.086585 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.117863 | | 2 1 1 1 | 25 32 3 2 | 87 87 | 14191 | 0.078099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.194462 Printed all double excitations greater than 0.046737 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 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= 0.653478 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3709524532 10.0941297267 2 0.5021791808 13.6649906308 3 0.6517454081 17.7348947070 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -111.379494164857590 @@ 2 2 -111.248267437227980 @@ 2 3 -111.098701209917721 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0860 % Double Excitation Contribution (+/-): 0.1225 % / 0.7915 % ||T1||/||T2|| : 10.4121 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.890076 | | 2 1 | 2 3 | 64 | | 0.355370 | | 2 1 | 3 3 | 65 | | -0.261203 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.026353 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.039197 | | 2 1 1 1 | 25 32 3 2 | 87 87 | (-) 14191 | -0.029234 | | 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.020446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.199084 Printed all double excitations greater than 0.019120 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8171 % Double Excitation Contribution (+/-): 0.1793 % / 1.0036 % ||T1||/||T2|| : 9.1399 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | -0.407601 | | 2 1 | 2 3 | 64 | | 0.852827 | | 2 1 | 3 3 | 65 | | -0.243875 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.022994 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.033540 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | 0.034725 | | 4 1 3 1 | 2 33 1 2 | 150 88 | (-) 14418 | -0.022013 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.198814 Printed all double excitations greater than 0.021752 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0786 % Double Excitation Contribution (+/-): 0.5006 % / 1.4208 % ||T1||/||T2|| : 7.1447 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.898141 | | 2 1 | 2 2 | 33 | | 0.278315 | | 2 1 | 3 2 | 34 | | -0.272825 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 44 2 1 | 41 44 | (-) 7093 | 0.031888 | | 2 1 1 1 | 20 45 1 1 | 20 45 | (-) 7236 | 0.030602 | | 4 1 3 1 | 5 44 1 1 | 153 44 | (-) 7205 | 0.029859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.198069 Printed all double excitations greater than 0.027723 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= 0.651745 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.370952 10.094112 2 0.502179 13.664974 3 0.651740 17.734747 Converged root to diff. 0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -111.098706628230673 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0860 % Double Excitation Contribution (+/-): 0.1225 % / 0.7915 % ||T1||/||T2|| : 10.4121 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.890077 | | 2 1 | 2 3 | 64 | | 0.355367 | | 2 1 | 3 3 | 65 | | -0.261202 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.026353 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.039197 | | 2 1 1 1 | 25 32 3 2 | 87 87 | (-) 14191 | -0.029234 | | 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.020447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.199084 Printed all double excitations greater than 0.019120 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8171 % Double Excitation Contribution (+/-): 0.1793 % / 1.0036 % ||T1||/||T2|| : 9.1399 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | -0.407594 | | 2 1 | 2 3 | 64 | | 0.852830 | | 2 1 | 3 3 | 65 | | -0.243877 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.022993 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.033540 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | 0.034726 | | 4 1 3 1 | 2 33 1 2 | 150 88 | (-) 14418 | -0.022013 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.198814 Printed all double excitations greater than 0.021752 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0786 % Double Excitation Contribution (+/-): 0.5006 % / 1.4208 % ||T1||/||T2|| : 7.1447 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.898141 | | 2 1 | 2 2 | 33 | | 0.278315 | | 2 1 | 3 2 | 34 | | -0.272825 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 44 2 1 | 41 44 | (-) 7093 | 0.031888 | | 2 1 1 1 | 20 45 1 1 | 20 45 | (-) 7236 | 0.030602 | | 4 1 3 1 | 5 44 1 1 | 153 44 | (-) 7205 | 0.029859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.198069 Printed all double excitations greater than 0.027723 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= 0.502179 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.371001 10.095445 2 0.502272 13.667521 Converged root to diff. -0.000094 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -111.248174446236661 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0954 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0925 % Double Excitation Contribution (+/-): 0.1216 % / 0.7859 % ||T1||/||T2|| : 10.4495 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.890144 | | 2 1 | 2 3 | 64 | | 0.355356 | | 2 1 | 3 3 | 65 | | -0.261119 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.026166 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.039002 | | 2 1 1 1 | 25 32 3 2 | 87 87 | (-) 14191 | -0.029180 | | 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.020338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.199090 Printed all double excitations greater than 0.019053 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8266 % Double Excitation Contribution (+/-): 0.1780 % / 0.9953 % ||T1||/||T2|| : 9.1774 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | -0.407403 | | 2 1 | 2 3 | 64 | | 0.852969 | | 2 1 | 3 3 | 65 | | -0.243932 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.022817 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.033305 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | 0.034554 | | 4 1 3 1 | 2 33 1 2 | 150 88 | (-) 14418 | -0.021964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.198823 Printed all double excitations greater than 0.021664 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.371001 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.371044 10.096630 Converged root to diff. -0.000044 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -111.379402266420840 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0976 % Double Excitation Contribution (+/-): 0.1209 % / 0.7815 % ||T1||/||T2|| : 10.4796 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.890212 | | 2 1 | 2 3 | 64 | | 0.355323 | | 2 1 | 3 3 | 65 | | -0.261039 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.026018 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.038847 | | 2 1 1 1 | 25 32 3 2 | 87 87 | (-) 14191 | -0.029133 | | 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.020253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.199096 Printed all double excitations greater than 0.018998 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 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= 0.668305 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4118637477 11.2073826804 2 0.5617814195 15.2868500470 3 0.6662632550 18.1299454164 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -111.338582870337589 @@ 3 2 -111.188665198559249 @@ 3 3 -111.084183363034882 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4630 % Double Excitation Contribution : 5.5370 % ||T1||/||T2|| : 4.1304 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.961120 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.087678 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.118841 | | 3 1 1 1 | 25 32 3 2 | 87 87 | 14191 | 0.078344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.194384 Printed all double excitations greater than 0.047061 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8890 % Double Excitation Contribution : 4.1110 % ||T1||/||T2|| : 4.8296 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 64 | | 0.950728 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 34 2 2 | 36 89 | 14468 | -0.049955 | | 3 1 1 1 | 5 34 3 2 | 67 89 | 14499 | -0.071954 | | 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | -0.047107 | | 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | -0.054503 | | 1 1 3 1 | 39 33 1 2 | 148 88 | 14416 | -0.041961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.195846 Printed all double excitations greater than 0.040551 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0488 % Double Excitation Contribution : 5.9512 % ||T1||/||T2|| : 3.9753 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.929844 | | 3 1 | 3 2 | 34 | | -0.220583 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 44 2 1 | 41 44 | 7093 | -0.068366 | | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.061849 | | 3 1 1 1 | 20 45 1 1 | 20 45 | 7236 | -0.067542 | | 4 1 2 1 | 4 44 1 1 | 97 44 | 7149 | -0.059907 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.051516 | | 1 1 3 1 | 44 44 1 1 | 153 44 | 7205 | -0.063849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.193958 Printed all double excitations greater than 0.048790 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= 0.666263 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.411864 11.207397 2 0.561783 15.286882 3 0.666261 18.129879 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 -111.084185820691246 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4630 % Double Excitation Contribution : 5.5370 % ||T1||/||T2|| : 4.1304 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.961120 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.087678 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.118841 | | 3 1 1 1 | 25 32 3 2 | 87 87 | 14191 | 0.078344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.194384 Printed all double excitations greater than 0.047061 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8890 % Double Excitation Contribution : 4.1110 % ||T1||/||T2|| : 4.8296 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 64 | | 0.950729 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 34 2 2 | 36 89 | 14468 | -0.049955 | | 3 1 1 1 | 5 34 3 2 | 67 89 | 14499 | -0.071954 | | 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | -0.047107 | | 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | -0.054504 | | 1 1 3 1 | 39 33 1 2 | 148 88 | 14416 | -0.041961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.195846 Printed all double excitations greater than 0.040551 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0488 % Double Excitation Contribution : 5.9512 % ||T1||/||T2|| : 3.9753 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.929844 | | 3 1 | 3 2 | 34 | | -0.220583 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 44 2 1 | 41 44 | 7093 | -0.068366 | | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.061849 | | 3 1 1 1 | 20 45 1 1 | 20 45 | 7236 | -0.067542 | | 4 1 2 1 | 4 44 1 1 | 97 44 | 7149 | -0.059907 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.051516 | | 1 1 3 1 | 44 44 1 1 | 153 44 | 7205 | -0.063849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.193958 Printed all double excitations greater than 0.048790 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= 0.561783 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.411918 11.208871 2 0.561866 15.289158 Converged root to diff. -0.000084 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -111.188580379986774 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4961 % Double Excitation Contribution : 5.5039 % ||T1||/||T2|| : 4.1435 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.961292 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.087202 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.118409 | | 3 1 1 1 | 25 32 3 2 | 87 87 | 14191 | 0.078241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.194418 Printed all double excitations greater than 0.046921 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9097 % Double Excitation Contribution : 4.0903 % ||T1||/||T2|| : 4.8423 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 64 | | 0.950844 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 34 2 2 | 36 89 | 14468 | -0.049783 | | 3 1 1 1 | 5 34 3 2 | 67 89 | 14499 | -0.071732 | | 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | -0.046861 | | 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | -0.054288 | | 1 1 3 1 | 39 33 1 2 | 148 88 | 14416 | -0.041857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.195867 Printed all double excitations greater than 0.040449 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.411918 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.411993 11.210891 Converged root to diff. -0.000074 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -111.338453955327978 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5391 % Double Excitation Contribution : 5.4609 % ||T1||/||T2|| : 4.1608 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.961520 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.086585 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.117863 | | 3 1 1 1 | 25 32 3 2 | 87 87 | 14191 | 0.078099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.194462 Printed all double excitations greater than 0.046737 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 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= 0.653478 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3709524532 10.0941297267 2 0.5021791808 13.6649906308 3 0.6517454081 17.7348947070 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -111.379494164857547 @@ 3 2 -111.248267437227994 @@ 3 3 -111.098701209917635 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0860 % Double Excitation Contribution (+/-): 0.1225 % / 0.7915 % ||T1||/||T2|| : 10.4121 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.890076 | | 3 1 | 2 3 | 64 | | 0.355370 | | 3 1 | 3 3 | 65 | | -0.261203 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.026353 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.039197 | | 3 1 1 1 | 25 32 3 2 | 87 87 | (-) 14191 | -0.029234 | | 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | 0.020446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.199084 Printed all double excitations greater than 0.019120 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8171 % Double Excitation Contribution (+/-): 0.1793 % / 1.0036 % ||T1||/||T2|| : 9.1399 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | -0.407601 | | 3 1 | 2 3 | 64 | | 0.852827 | | 3 1 | 3 3 | 65 | | -0.243875 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.022994 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.033540 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | 0.034725 | | 1 1 3 1 | 41 33 1 2 | 150 88 | (-) 14418 | -0.022013 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.198814 Printed all double excitations greater than 0.021752 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0786 % Double Excitation Contribution (+/-): 0.5006 % / 1.4208 % ||T1||/||T2|| : 7.1447 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.898141 | | 3 1 | 2 2 | 33 | | 0.278315 | | 3 1 | 3 2 | 34 | | -0.272825 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 44 2 1 | 41 44 | (-) 7093 | 0.031888 | | 3 1 1 1 | 20 45 1 1 | 20 45 | (-) 7236 | 0.029859 | | 1 1 3 1 | 44 44 1 1 | 153 44 | (-) 7205 | 0.030602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.198069 Printed all double excitations greater than 0.027723 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= 0.651745 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.370952 10.094112 2 0.502179 13.664974 3 0.651740 17.734747 Converged root to diff. 0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -111.098706628230588 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0860 % Double Excitation Contribution (+/-): 0.1225 % / 0.7915 % ||T1||/||T2|| : 10.4121 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.890077 | | 3 1 | 2 3 | 64 | | 0.355367 | | 3 1 | 3 3 | 65 | | -0.261202 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.026353 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.039197 | | 3 1 1 1 | 25 32 3 2 | 87 87 | (-) 14191 | -0.029234 | | 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | 0.020447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.199084 Printed all double excitations greater than 0.019120 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8171 % Double Excitation Contribution (+/-): 0.1793 % / 1.0036 % ||T1||/||T2|| : 9.1399 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | -0.407594 | | 3 1 | 2 3 | 64 | | 0.852830 | | 3 1 | 3 3 | 65 | | -0.243877 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.022993 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.033540 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | 0.034726 | | 1 1 3 1 | 41 33 1 2 | 150 88 | (-) 14418 | -0.022013 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.198814 Printed all double excitations greater than 0.021752 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0786 % Double Excitation Contribution (+/-): 0.5006 % / 1.4208 % ||T1||/||T2|| : 7.1447 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.898141 | | 3 1 | 2 2 | 33 | | 0.278315 | | 3 1 | 3 2 | 34 | | -0.272825 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 44 2 1 | 41 44 | (-) 7093 | 0.031888 | | 3 1 1 1 | 20 45 1 1 | 20 45 | (-) 7236 | 0.029859 | | 1 1 3 1 | 44 44 1 1 | 153 44 | (-) 7205 | 0.030602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.198069 Printed all double excitations greater than 0.027723 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= 0.502179 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.371001 10.095445 2 0.502272 13.667521 Converged root to diff. -0.000094 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -111.248174446236675 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0954 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0925 % Double Excitation Contribution (+/-): 0.1216 % / 0.7859 % ||T1||/||T2|| : 10.4495 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.890144 | | 3 1 | 2 3 | 64 | | 0.355356 | | 3 1 | 3 3 | 65 | | -0.261119 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.026166 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.039002 | | 3 1 1 1 | 25 32 3 2 | 87 87 | (-) 14191 | -0.029180 | | 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | 0.020338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.199090 Printed all double excitations greater than 0.019053 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8266 % Double Excitation Contribution (+/-): 0.1780 % / 0.9953 % ||T1||/||T2|| : 9.1774 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | -0.407403 | | 3 1 | 2 3 | 64 | | 0.852969 | | 3 1 | 3 3 | 65 | | -0.243932 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.022817 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.033305 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | 0.034554 | | 1 1 3 1 | 41 33 1 2 | 150 88 | (-) 14418 | -0.021964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.198823 Printed all double excitations greater than 0.021664 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.371001 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.371044 10.096630 Converged root to diff. -0.000044 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -111.379402266420783 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0976 % Double Excitation Contribution (+/-): 0.1209 % / 0.7815 % ||T1||/||T2|| : 10.4796 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.890212 | | 3 1 | 2 3 | 64 | | 0.355323 | | 3 1 | 3 3 | 65 | | -0.261039 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.026018 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.038847 | | 3 1 1 1 | 25 32 3 2 | 87 87 | (-) 14191 | -0.029133 | | 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | 0.020253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.199096 Printed all double excitations greater than 0.018998 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 51976 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= 0.814040 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7082613119 19.2727706783 2 0.8056302232 21.9223135351 3 0.8105398527 22.0559113489 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -111.042185306151197 @@ 4 2 -110.944816394804903 @@ 4 3 -110.939906765335436 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.2728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8639 % Double Excitation Contribution : 7.1361 % ||T1||/||T2|| : 3.6074 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 33 | | 0.960885 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.087930 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.062531 | | 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | 0.056955 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.062531 | | 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | 0.056955 | | 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | -0.078002 | | 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | -0.088580 | | 4 1 1 1 | 9 13 1 2 | 9 68 | 34275 | -0.054448 | | 4 1 1 1 | 11 13 1 2 | 11 68 | 34277 | 0.065511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.192732 Printed all double excitations greater than 0.053427 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8465 % Double Excitation Contribution : 9.1535 % ||T1||/||T2|| : 3.1504 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 | 80 | | 0.627057 | | 3 2 | 1 1 | 49 | | 0.627057 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.107151 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.092093 | | 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | 0.071207 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.092093 | | 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | 0.071207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9083 Printed all single excitations greater than 0.190627 Printed all double excitations greater than 0.060509 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1919 % Double Excitation Contribution : 5.8081 % ||T1||/||T2|| : 4.0271 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 | 80 | | -0.637078 | | 3 2 | 1 1 | 49 | | 0.637078 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.057976 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.057976 | | 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | -0.051525 | | 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | 0.051525 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9076 Printed all single excitations greater than 0.194105 Printed all double excitations greater than 0.048200 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= 0.810540 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.708264 19.272850 2 0.805632 21.922365 3 0.810539 22.055879 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -110.939907960927513 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.2728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8641 % Double Excitation Contribution : 7.1359 % ||T1||/||T2|| : 3.6074 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 33 | | 0.960887 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.087926 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.062528 | | 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | 0.056952 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.062528 | | 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | 0.056952 | | 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | -0.078003 | | 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | -0.088581 | | 4 1 1 1 | 9 13 1 2 | 9 68 | 34275 | -0.054448 | | 4 1 1 1 | 11 13 1 2 | 11 68 | 34277 | 0.065511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.192732 Printed all double excitations greater than 0.053426 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8464 % Double Excitation Contribution : 9.1536 % ||T1||/||T2|| : 3.1503 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 | 80 | | 0.627057 | | 3 2 | 1 1 | 49 | | 0.627057 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.107153 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.092095 | | 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | 0.071209 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.092095 | | 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | 0.071209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9083 Printed all single excitations greater than 0.190627 Printed all double excitations greater than 0.060510 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1919 % Double Excitation Contribution : 5.8081 % ||T1||/||T2|| : 4.0271 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 | 80 | | -0.637078 | | 3 2 | 1 1 | 49 | | 0.637078 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.057976 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.057976 | | 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | -0.051525 | | 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | 0.051525 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9076 Printed all single excitations greater than 0.194105 Printed all double excitations greater than 0.048200 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= 0.805632 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.708268 19.272962 2 0.805645 21.922712 Converged root to diff. -0.000013 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -110.944801751446519 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.2730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8649 % Double Excitation Contribution : 7.1351 % ||T1||/||T2|| : 3.6077 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 33 | | 0.960892 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.087910 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.062517 | | 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | 0.056944 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.062517 | | 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | 0.056944 | | 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | -0.078004 | | 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | -0.088582 | | 4 1 1 1 | 9 13 1 2 | 9 68 | 34275 | -0.054448 | | 4 1 1 1 | 11 13 1 2 | 11 68 | 34277 | 0.065512 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.192733 Printed all double excitations greater than 0.053423 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8518 % Double Excitation Contribution : 9.1482 % ||T1||/||T2|| : 3.1514 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 | 80 | | 0.627081 | | 3 2 | 1 1 | 49 | | 0.627081 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.107111 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.092075 | | 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | 0.071197 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.092075 | | 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | 0.071197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9083 Printed all single excitations greater than 0.190632 Printed all double excitations greater than 0.060492 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.708268 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.708367 19.275644 Converged root to diff. -0.000099 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -111.042079707667241 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.2756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9291 % Double Excitation Contribution : 7.0709 % ||T1||/||T2|| : 3.6253 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 33 | | 0.961230 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.086867 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.061973 | | 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | 0.056504 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.061973 | | 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | 0.056504 | | 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | -0.077721 | | 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | -0.088404 | | 4 1 1 1 | 9 13 1 2 | 9 68 | 34275 | -0.054376 | | 4 1 1 1 | 11 13 1 2 | 11 68 | 34277 | 0.065481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.192800 Printed all double excitations greater than 0.053182 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 103842 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= 0.809396 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6921180706 18.8334907373 2 0.7976504109 21.7051717967 3 0.8034349697 21.8625776473 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -111.058328547438634 @@ 4 2 -110.952796207103120 @@ 4 3 -110.947011648356380 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.8335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8873 % Double Excitation Contribution (+/-): 0.1447 % / 0.9680 % ||T1||/||T2|| : 9.4271 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 33 | | 0.978987 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.031799 | | 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | 0.042726 | | 4 1 1 1 | 11 13 1 2 | 11 68 | (-) 34277 | -0.028913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.198884 Printed all double excitations greater than 0.021097 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.7052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2358 % Double Excitation Contribution (+/-): 0.3875 % / 1.3767 % ||T1||/||T2|| : 7.4621 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 | 80 | | 0.622676 | | 2 3 | 2 1 | 81 | | 0.210099 | | 2 3 | 3 1 | 82 | | -0.202189 | | 3 2 | 1 1 | 49 | | 0.622676 | | 3 2 | 2 1 | 50 | | 0.210099 | | 3 2 | 3 1 | 51 | | -0.202189 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.027229 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.027229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.198228 Printed all double excitations greater than 0.026565 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.8626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5952 % Double Excitation Contribution (+/-): 0.4364 % / 2.9684 % ||T1||/||T2|| : 5.3264 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.635956 | | 2 3 | 2 1 | 81 | | 0.198793 | | 3 2 | 1 1 | 49 | | -0.635956 | | 3 2 | 2 1 | 50 | | -0.198793 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.068442 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.056492 | | 3 2 1 1 | 3 1 3 3 | 65 63 | (-) 10233 | 0.043706 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.056492 | | 3 2 1 1 | 1 3 3 3 | 63 65 | (-) 10559 | 0.043706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9502 Printed all single excitations greater than 0.196566 Printed all double excitations greater than 0.036904 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= 0.803435 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.692115 18.833413 2 0.797639 21.704858 3 0.803426 21.862321 Converged root to diff. 0.000009 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -110.947021083145003 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.8334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8873 % Double Excitation Contribution (+/-): 0.1447 % / 0.9680 % ||T1||/||T2|| : 9.4271 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 33 | | 0.978985 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.031799 | | 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | 0.042726 | | 4 1 1 1 | 11 13 1 2 | 11 68 | (-) 34277 | -0.028913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.198884 Printed all double excitations greater than 0.021097 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.7049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2358 % Double Excitation Contribution (+/-): 0.3875 % / 1.3767 % ||T1||/||T2|| : 7.4621 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 | 80 | | 0.622676 | | 2 3 | 2 1 | 81 | | 0.210099 | | 2 3 | 3 1 | 82 | | -0.202189 | | 3 2 | 1 1 | 49 | | 0.622676 | | 3 2 | 2 1 | 50 | | 0.210099 | | 3 2 | 3 1 | 51 | | -0.202189 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.027229 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.027229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.198228 Printed all double excitations greater than 0.026565 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.8623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5952 % Double Excitation Contribution (+/-): 0.4364 % / 2.9684 % ||T1||/||T2|| : 5.3264 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.635956 | | 2 3 | 2 1 | 81 | | 0.198793 | | 3 2 | 1 1 | 49 | | -0.635956 | | 3 2 | 2 1 | 50 | | -0.198793 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.068442 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.056492 | | 3 2 1 1 | 3 1 3 3 | 65 63 | (-) 10233 | 0.043706 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.056492 | | 3 2 1 1 | 1 3 3 3 | 63 65 | (-) 10559 | 0.043706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9502 Printed all single excitations greater than 0.196566 Printed all double excitations greater than 0.036904 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= 0.797639 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.692112 18.833337 2 0.797655 21.705307 Converged root to diff. -0.000016 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -110.952791236382296 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.8333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8873 % Double Excitation Contribution (+/-): 0.1447 % / 0.9680 % ||T1||/||T2|| : 9.4272 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 33 | | 0.978982 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.031799 | | 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | 0.042726 | | 4 1 1 1 | 11 13 1 2 | 11 68 | (-) 34277 | -0.028913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.198884 Printed all double excitations greater than 0.021097 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.7053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2374 % Double Excitation Contribution (+/-): 0.3871 % / 1.3755 % ||T1||/||T2|| : 7.4656 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 | 80 | | 0.622690 | | 2 3 | 2 1 | 81 | | 0.210095 | | 2 3 | 3 1 | 82 | | -0.202173 | | 3 2 | 1 1 | 49 | | 0.622690 | | 3 2 | 2 1 | 50 | | 0.210095 | | 3 2 | 3 1 | 51 | | -0.202173 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.027214 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.027214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.198230 Printed all double excitations greater than 0.026552 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.692112 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.692157 18.834553 Converged root to diff. -0.000045 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -111.058289497145083 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.8346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8937 % Double Excitation Contribution (+/-): 0.1438 % / 0.9625 % ||T1||/||T2|| : 9.4546 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 33 | | 0.979009 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.031640 | | 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | 0.042577 | | 4 1 1 1 | 11 13 1 2 | 11 68 | (-) 34277 | -0.028872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.198891 Printed all double excitations greater than 0.021036 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -111.3969394761 Total MP2 energy: -111.7311984486 Total CC2 energy: -111.7324950236 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4311636 | 11.73256 | 94629.473 | 96.88 | | ^1A1 | 2 | 0.4792516 | 13.04110 | 105183.559 | 97.54 | | ^1A1 | 3 | 0.6197105 | 16.86318 | 136010.727 | 96.66 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4009905 | 10.91151 | 88007.234 | 99.40 | | ^3A1 | 2 | 0.4436628 | 12.07268 | 97372.729 | 99.25 | | ^3A1 | 3 | 0.6021650 | 16.38574 | 132159.950 | 99.07 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4161766 | 11.32474 | 91340.195 | 96.61 | | ^1B1 | 2 | 0.5648224 | 15.36960 | 123964.194 | 97.50 | | ^1B1 | 3 | 0.6613280 | 17.99565 | 145144.710 | 95.59 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3728108 | 10.14470 | 81822.519 | 99.45 | | ^3B1 | 2 | 0.5050602 | 13.74339 | 110847.900 | 99.28 | | ^3B1 | 3 | 0.6481312 | 17.63655 | 142248.361 | 98.52 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4161766 | 11.32474 | 91340.195 | 96.61 | | ^1B2 | 2 | 0.5648224 | 15.36960 | 123964.194 | 97.50 | | ^1B2 | 3 | 0.6613280 | 17.99565 | 145144.710 | 95.59 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3728108 | 10.14470 | 81822.519 | 99.45 | | ^3B2 | 2 | 0.5050602 | 13.74339 | 110847.900 | 99.28 | | ^3B2 | 3 | 0.6481312 | 17.63655 | 142248.361 | 98.52 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.7172797 | 19.51817 | 157424.690 | 96.84 | | ^1A2 | 2 | 0.8149379 | 22.17559 | 178858.196 | 96.58 | | ^1A2 | 3 | 0.8149904 | 22.17702 | 178869.721 | 96.29 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.6969566 | 18.96515 | 152964.283 | 99.40 | | ^3A2 | 2 | 0.8025563 | 21.83867 | 176140.738 | 98.89 | | ^3A2 | 3 | 0.8149841 | 22.17684 | 178868.328 | 98.73 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -111.3013314136 2 ^1A1 -111.2532434610 3 ^1A1 -111.1127845488 1 ^3A1 -111.3315045583 2 ^3A1 -111.2888322207 3 ^3A1 -111.1303299780 1 ^1B1 -111.3163184679 2 ^1B1 -111.1676725896 3 ^1B1 -111.0711670590 1 ^3B1 -111.3596841938 2 ^3B1 -111.2274348223 3 ^3B1 -111.0843637953 1 ^1B2 -111.3163184679 2 ^1B2 -111.1676725896 3 ^1B2 -111.0711670590 1 ^3B2 -111.3596841938 2 ^3B2 -111.2274348223 3 ^3B2 -111.0843637953 1 ^1A2 -111.0152153517 2 ^1A2 -110.9175571127 3 ^1A2 -110.9175046008 1 ^3A2 -111.0355384616 2 ^3A2 -110.9299387629 3 ^3A2 -110.9175109463 Total SCF energy: -111.3969394761 Total RSTAR energy: -111.7324950236 Total CCSD energy: -111.7406330000 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4301549 | 11.70511 | 94408.078 | 95.85 | | ^1A1 | 2 | 0.4761499 | 12.95670 | 104502.822 | 96.30 | | ^1A1 | 3 | 0.6182564 | 16.82361 | 135691.593 | 95.57 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4005814 | 10.90037 | 87917.457 | 99.23 | | ^3A1 | 2 | 0.4427342 | 12.04741 | 97168.935 | 99.03 | | ^3A1 | 3 | 0.6013930 | 16.36474 | 131990.514 | 98.86 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4133655 | 11.24825 | 90723.232 | 95.33 | | ^1B1 | 2 | 0.5631539 | 15.32420 | 123597.987 | 96.55 | | ^1B1 | 3 | 0.6683055 | 18.18552 | 146676.092 | 95.51 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3713501 | 10.10495 | 81501.927 | 99.22 | | ^3B1 | 2 | 0.5031248 | 13.69072 | 110423.129 | 99.02 | | ^3B1 | 3 | 0.6534783 | 17.78205 | 143421.903 | 98.56 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4133655 | 11.24825 | 90723.232 | 95.33 | | ^1B2 | 2 | 0.5631539 | 15.32420 | 123597.987 | 96.55 | | ^1B2 | 3 | 0.6683055 | 18.18552 | 146676.092 | 95.51 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3713501 | 10.10495 | 81501.927 | 99.22 | | ^3B2 | 2 | 0.5031248 | 13.69072 | 110423.129 | 99.02 | | ^3B2 | 3 | 0.6534783 | 17.78205 | 143421.903 | 98.56 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.7109786 | 19.34671 | 156041.775 | 94.55 | | ^1A2 | 2 | 0.8107435 | 22.06145 | 177937.624 | 93.82 | | ^1A2 | 3 | 0.8140401 | 22.15116 | 178661.159 | 95.65 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.6928656 | 18.85383 | 152066.423 | 99.06 | | ^3A2 | 2 | 0.8003609 | 21.77893 | 175658.906 | 98.68 | | ^3A2 | 3 | 0.8093957 | 22.02478 | 177641.830 | 97.91 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -111.3104781441 2 ^1A1 -111.2644831044 3 ^1A1 -111.1223766051 1 ^3A1 -111.3400515880 2 ^3A1 -111.2978987538 3 ^3A1 -111.1392399623 1 ^1B1 -111.3272675374 2 ^1B1 -111.1774791275 3 ^1B1 -111.0723275442 1 ^3B1 -111.3692828928 2 ^3B1 -111.2375082000 3 ^3B1 -111.0871547220 1 ^1B2 -111.3272675374 2 ^1B2 -111.1774791275 3 ^1B2 -111.0723275442 1 ^3B2 -111.3692828928 2 ^3B2 -111.2375082000 3 ^3B2 -111.0871547220 1 ^1A2 -111.0296543527 2 ^1A2 -110.9298895216 3 ^1A2 -110.9265928549 1 ^3A2 -111.0477673887 2 ^3A2 -110.9402721251 3 ^3A2 -110.9312372601 Total SCF energy: -111.3969394761 Total RSTAR energy: -111.7406330000 Total CC3 energy: -111.7504466180 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4284295 | 11.65816 | 94029.403 | 94.98 | | ^1A1 | 2 | 0.4745804 | 12.91399 | 104158.349 | 95.78 | | ^1A1 | 3 | 0.6164532 | 16.77454 | 135295.828 | 94.66 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3998642 | 10.88086 | 87760.052 | 99.08 | | ^3A1 | 2 | 0.4421258 | 12.03085 | 97035.386 | 98.85 | | ^3A1 | 3 | 0.6000411 | 16.32795 | 131693.802 | 98.60 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4119927 | 11.21089 | 90421.937 | 94.54 | | ^1B1 | 2 | 0.5618662 | 15.28916 | 123315.384 | 95.91 | | ^1B1 | 3 | 0.6662608 | 18.12988 | 146227.342 | 94.05 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3710444 | 10.09663 | 81434.822 | 99.10 | | ^3B1 | 2 | 0.5022722 | 13.66752 | 110235.999 | 98.83 | | ^3B1 | 3 | 0.6517400 | 17.73475 | 143040.393 | 98.08 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4119927 | 11.21089 | 90421.937 | 94.54 | | ^1B2 | 2 | 0.5618662 | 15.28916 | 123315.384 | 95.91 | | ^1B2 | 3 | 0.6662608 | 18.12988 | 146227.342 | 94.05 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3710444 | 10.09663 | 81434.822 | 99.10 | | ^3B2 | 2 | 0.5022722 | 13.66752 | 110235.999 | 98.83 | | ^3B2 | 3 | 0.6517400 | 17.73475 | 143040.393 | 98.08 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.7083669 | 19.27564 | 155468.565 | 92.93 | | ^1A2 | 2 | 0.8056449 | 21.92271 | 176818.608 | 90.85 | | ^1A2 | 3 | 0.8105387 | 22.05588 | 177892.671 | 94.19 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.6921571 | 18.83455 | 151910.928 | 98.89 | | ^3A2 | 2 | 0.7976554 | 21.70531 | 175065.119 | 98.24 | | ^3A2 | 3 | 0.8034255 | 21.86232 | 176331.521 | 96.60 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -111.3220171293 2 ^1A1 -111.2758662578 3 ^1A1 -111.1339934608 1 ^3A1 -111.3505823961 2 ^3A1 -111.3083208635 3 ^3A1 -111.1504055011 1 ^1B1 -111.3384539553 2 ^1B1 -111.1885803800 3 ^1B1 -111.0841858207 1 ^3B1 -111.3794022664 2 ^3B1 -111.2481744462 3 ^3B1 -111.0987066282 1 ^1B2 -111.3384539553 2 ^1B2 -111.1885803800 3 ^1B2 -111.0841858207 1 ^3B2 -111.3794022664 2 ^3B2 -111.2481744462 3 ^3B2 -111.0987066282 1 ^1A2 -111.0420797077 2 ^1A2 -110.9448017514 3 ^1A2 -110.9399079609 1 ^3A2 -111.0582894971 2 ^3A2 -110.9527912364 3 ^3A2 -110.9470210831 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 30561.424 7688.982 Date and time (Linux) : Wed Jan 22 17:14:45 2020 Host name : nazare014.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 8 hours 29 minutes 29 seconds Total wall time used in DALTON: 2 hours 8 minutes 11 seconds Date and time (Linux) : Wed Jan 22 17:14:45 2020 Host name : nazare014.cluster