********************************************************************** MRCC program system ********************************************************************** Written by Mihaly Kallay, Peter R. Nagy, David Mester, Laszlo Gyevi-Nagy, Jozsef Csoka, P. Bernat Szabo, Zoltan Rolik, Gyula Samu, Jozsef Csontos, Bence Hegely, Adam Ganyecz, Istvan Ladjanszki, Lorant Szegedy, Bence Ladoczki, Klara Petrov, Mate Farkas, Pal D. Mezei, and Reka A. Horvath Department of Physical Chemistry and Materials Science Budapest University of Technology and Economics Budapest P.O.Box 91, H-1521 Hungary www.mrcc.hu Release date: March 18, 2022 ************************ 2023-05-02 10:31:26 ************************* Executing minp... Reading input from MINP... Input file: ###input file### mem=200GB calc=cisd #ccprog=ccsd #dfbasis_scf=none #ccsdthreads=4 #calc=df-ccsd #ccprog=ccsd #ccsdalg=dfdirect #usedisk=0 #ccsdmkl=thr #gopt=full cctol=3 core=1 refdet=serialno 1-7 active=serialno 1-7 #diag=olsen tprint=0.01 symm=2 verbosity=4 basis=aug-cc-pvdz nstate=1 nsing=1 unit=bohr cvs=1 ciguess=on 1 1 1 9 1 1.0 geom=xyz 4 C 0.00000000 0.00000000 1.14434274 O 0.00000000 0.00000000 -1.14158300 H 0.00000000 1.76975260 2.24612882 H 0.00000000 -1.76975260 2.24612882 Checking keyword combinations... Keywords: active=serialno agrid=ld0006-ld0590 agrid_pssp=ld0006-ld0194 agrid_pssp_sm=ld0006-ld0074 basis=aug-cc-pvdz basis_sm=none basopt=off bfbasis=none bfgsmem=10 bfgstol=1.0d-3 bpcompo=0.985 bpcompv=0.98 bpdfo=0.985 bpocc=0.985 bppdo=0.985 bppdv=0.98 bpedo=0.985 bpedv=0.98 calc=cisd ccmaxit=50 ccprog=mrcc ccsdalg=disk ccsdmkl=seq ccsdrest=off ccsdthreads=2 cctol=3 charge=0 cialg=disk ciguess=on cmpgrp=auto comprest=off core=1 corembed=off csapprox=off cvs=1 dboc=off delocsomofact= dendec=cholesky dens=0 dfalg=lineq dfbasis_cab=none dfbasis_cor=none dfbasis_scf=none dfbasis_scf_sm=none dfintran=ovirt dft=off dhexc=adc(2) diag=david docc= domrad=10.d0 drpaalg=fit dual=off dual_df=off ecp=auto edisp=off edisp_embed=off embed=off etemp=300 epert=none eps= espcharge=off excrad=0.d0 excrad_fin=0.000000000D+00 fitting=coulomb fmm=off fmmord=8 freq=off gamma=1.d0 gauss=spher geom=xyz gopt=off ghost=none gtol=7 grdens=off gridbatch_cos=2000 grtol=10 guido_ct=off hamilton=dc iface=none intalg=auto itol=10 laptol=1.d-2 lccoporder=trffirst lcorthr=normal lccrest=off lmp2dens=on lnoepso=0.d0 lnoepsv=1e-6 boysalg=jacobi localcc=off localcorrsymm=off locintrf=disk mact= maxact=off maxdim=100 maxex=0 maxmicroit=100 mcscfiguess=hf mem=200gb mmprog= molden=on mpitasks=1 mulmet=0 mult= nacto=0 nactv=0 naf_amp=1.d-2 naf_cor=off naf_scf=off nafalg=albe naftyp= nchol=auto ndeps=1e-3 nstate=1 nsing=1 nto=off ntrip=0 occ= occri=off oniom=off oniom_eechg=off oniom_pcm=off oniom_qcorr=off optalg= optmaxit=50 optetol=1e-6 optex=0 optgtol=1e-4 optstol=1e-3 orblocc=off orbloce=off orbloco=off orblocv=off orblocguess=cholesky osveps=1e-3 ovirt=off ovltol=1e-7 ovosnorb=80.0 pcm=off popul=off pressure=100000 pssp=off ptfreq=0.0 ptthreads=2 qro=off qscf=off qmmm=off redcost_exc=off redcost_tddft=off refdet=serialno rest=0 rgrid=log3 rism=off rohfcore=semicanonical rohftype=standard scfalg=auto scf_conv=auto scfdamp=0.0d0 scfdamp_mode=off scfdamp_end=50 scfdamp_dampstep=0.d0 scfdamp_dtol=0.0d0 scfdamp_maxfact=0.0d0 scfdamp_minfact=0.0d0 scfdiis=on scfdiis_dtol=0.0d0 scfdiis_end=50 scfdiis_start=2 scfdiis_step=1 scfdiis_watch=off scfdiis_wrange=10 scfdiis_wlimit=5 scfdiis_delmax=2 scfdtol=7 scfext=10 scfguessdens= scfiguess=sad scfloc=off scflshift=0.20 scflshift_end=8 scflshift_dtol=0.0 scflshift_gaptol=0.20 scfmaxit=50 scftype= scftol=6 scspe=1.d0 scsph=1.d0 scsps=1.2d0 scsps_t=1.2d0 scspt=0.33333333333333 scspt_t=0.33333333333333 scspv=1.d0 spairtol=1e-4 sqmprog= subminp=top symm=2 talg=occ temp=298.15 test=off theodore=off tlmo=0.999 tpao=0.94 tprint=0.01 uncontract=off unit=bohr usedisk=2 verbosity=4 wpairtol=0.100000000E-05 ************************ 2023-05-02 10:31:27 ************************* Executing integ... Allocation of 200.0 Gbytes of memory... Number of atoms: 4 Charge: 0 Number of electrons: 16 Number of core electrons: 2 Spin multiplicity: 1 Cartesian coordinates [bohr] Atomic mass [AMU] Z 1 C 0.00000000 0.00000000 1.14434274 12.000000 6 2 O 0.00000000 0.00000000 -1.14158300 15.994915 8 3 H 0.00000000 1.76975260 2.24612882 1.007825 1 4 H 0.00000000 -1.76975260 2.24612882 1.007825 1 This molecule is an asymmetric top. This molecule is planar. Rotational constants [cm-1]: 9.535730661977 1.288295966310 1.134960562231 Point group: C2v Computational point group: C2v Cartesian coordinates in standard orientation [bohr] 1 C 0.00000000 0.00000000 1.14434274 2 O 0.00000000 0.00000000 -1.14158300 3 H 0.00000000 1.76975260 2.24612882 4 H 0.00000000 -1.76975260 2.24612882 Nuclear repulsion energy [au]: 31.222974567108 Basis set information: Maximum angular momentum: d Maximum number of contracted Gaussians: 4 Maximum number of primitive Gaussians: 10 Spherical harmonic GTOs are used. 1 C aug-cc-pvdz [ 10s 5p 2d | 4s 3p 2d ] 2 O aug-cc-pvdz [ 10s 5p 2d | 4s 3p 2d ] 3 H aug-cc-pvdz [ 5s 2p | 3s 2p ] 4 H aug-cc-pvdz [ 5s 2p | 3s 2p ] Basis functions: 1 2 3 4 5 6 7 8 9 10 0 1C1s 1C2s 1C3s 1C4s 1C1pz 1C1py 1C1px 1C2pz 1C2py 1C2px 1 1C3pz 1C3py 1C3px 1C1d-2 1C1d-1 1C1d0 1C1d+1 1C1d+2 1C2d-2 1C2d-1 2 1C2d0 1C2d+1 1C2d+2 2O1s 2O2s 2O3s 2O4s 2O1pz 2O1py 2O1px 3 2O2pz 2O2py 2O2px 2O3pz 2O3py 2O3px 2O1d-2 2O1d-1 2O1d0 2O1d+1 4 2O1d+2 2O2d-2 2O2d-1 2O2d0 2O2d+1 2O2d+2 3H1s 3H2s 3H3s 3H1pz 5 3H1py 3H1px 3H2pz 3H2py 3H2px 4H1s 4H2s 4H3s 4H1pz 4H1py 6 4H1px 4H2pz 4H2py 4H2px Maximum number of basis functions per shell: 10 Total number of basis functions: 64 Initializing the SAD routines for the initial guess... Checking the files required for the initial guess... Density files have not been found for the initial guess. Generating SCFDENSITIES.C.aug-cc-pvdz.0 Generating SCFDENSITIES.O.aug-cc-pvdz.0 Generating SCFDENSITIES.H.aug-cc-pvdz.0 CPU time [min]: 0.134 Wall time [min]: 0.093 Character table for point group C2v: E C2 Qh Qv A1 1 1 1 1 B1 1 -1 1 -1 B2 1 -1 -1 1 A2 1 1 -1 -1 Number of basis functions per irrep: A1 29 B1 17 B2 12 A2 6 Calculation of overlap integrals... CPU time [min]: 0.141 Wall time [min]: 0.094 Calculation of the square root of the overlap matrix... Minimum eigenvalue of the overlap matrix: 0.796044E-03 CPU time [min]: 0.159 Wall time [min]: 0.094 Calculation of kinetic energy integrals... CPU time [min]: 0.160 Wall time [min]: 0.094 Calculation of dipole moment integrals... CPU time [min]: 0.160 Wall time [min]: 0.094 Calculation of second moment integrals... CPU time [min]: 0.170 Wall time [min]: 0.094 Calculation of third moment integrals... CPU time [min]: 0.171 Wall time [min]: 0.094 Calculation of linear momentum integrals... CPU time [min]: 0.172 Wall time [min]: 0.094 Calculation of angular momentum integrals... CPU time [min]: 0.173 Wall time [min]: 0.094 Calculation of nuclear attraction integrals... CPU time [min]: 0.173 Wall time [min]: 0.094 Calculation of prescreening integrals... CPU time [min]: 0.227 Wall time [min]: 0.095 Calculation of two-electron integrals... 2% done. 27% done. 55% done. 68% done. 100% done. CPU time [min]: 1.189 Wall time [min]: 0.114 ************************ 2023-05-02 10:31:34 ************************* Executing scf... @scfsetup: integrals taken from disk mrcc/integ binary format @scfsetup: calc on blockdiagonal matrices using symmetry adapted basis @scfsetup: diis switched on @scfsetup: number of steps to extrapolate from 10 @scfsetup: tolerance in energy deviation 0.100000E-05 tolerance in density deviation 0.100000E-06 @scfsetup: maximum number of iterations: 50 @scfsetup: restricted closed shell hf calc @scfsetup: starting scf from superposition of atomic densities @scfsetup: occupation set: from initial orbitals @scfsetup: Parameter-set for SCF acceleration: normal @scfsetup: diis runs from iteration: 2 @scfsetup: diis runs to iteration: 50 @scfsetup: diis runs in every iteration @scfsetup: diiswatch is disabled @scfsetup: diis dtol criteria to switch on: 0.0000E+00 (or the iteration number below is reached) @scfsetup: static damping scheme damping factor: 0.000 iterations will not use damping iteration step criteria to turn damping off: 3 @scfsetup: dynamic level shifting tolarance in HOMO-LUMO gap: 0.200 tolarance in density deviation: 0.0000E+00 iteration step criteria to turn level shifting off: 8 Allocation of 200.0 Gbytes of memory... ====================================================================== ITERATION STEP 1 CPU time [min]: 0.041 Wall time [min]: 0.012 SCF control : initial Damping factor/level shift : 0.000/0.200 DIIS [start/end/frequency] : 2 / 50 / 1 Gradient norm: 1.9295E+00 RMS of [F,P]: 0.07470429377785 RMS of difference density: 0.09560512017688 Gap [au]: 0.42926256 ALPHA OCC: 5 2 1 0 BETA OCC: 5 2 1 0 ***HARTREE-FOCK ENERGY IN STEP 1 IS -113.3411096095844641 [AU] ====================================================================== ITERATION STEP 2 CPU time [min]: 0.080 Wall time [min]: 0.013 SCF control : diis Damping factor/level shift : 0.000/0.000 DIIS [start/end/frequency] : 2 / 50 / 1 Gradient norm: 5.2522E-01 DIIS is running in this iteration step. RMS of [F,P]: 0.02827373921158 RMS of difference density: 0.04702789588447 Gap [au]: 0.47915953 ALPHA OCC: 5 2 1 0 BETA OCC: 5 2 1 0 ***HARTREE-FOCK ENERGY IN STEP 2 IS -113.7751325686104167 [AU] Step comparison Energy Drift [au] DIIS error drift Gradient drift 1 4.3402E-01 4.6431E-02 1.4043E+00 2 1.1378E+02 1.0000E-07 1.4043E+00 ====================================================================== ITERATION STEP 3 CPU time [min]: 0.109 Wall time [min]: 0.014 SCF control : diis Damping factor/level shift : 0.000/0.000 DIIS [start/end/frequency] : 2 / 50 / 1 Gradient norm: 2.5634E-01 DIIS is running in this iteration step. RMS of [F,P]: 0.01967946400492 RMS of difference density: 0.01741063530269 Gap [au]: 0.46122085 ALPHA OCC: 5 2 1 0 BETA OCC: 5 2 1 0 ***HARTREE-FOCK ENERGY IN STEP 3 IS -113.8350192278345787 [AU] Step comparison Energy Drift [au] DIIS error drift Gradient drift 2 5.9887E-02 8.5943E-03 2.6888E-01 ====================================================================== ITERATION STEP 4 CPU time [min]: 0.138 Wall time [min]: 0.015 SCF control : diis Damping factor/level shift : 0.000/0.000 DIIS [start/end/frequency] : 2 / 50 / 1 Gradient norm: 2.7179E-02 DIIS is running in this iteration step. RMS of [F,P]: 0.00202425027189 RMS of difference density: 0.00249034649772 Gap [au]: 0.47993466 ALPHA OCC: 5 2 1 0 BETA OCC: 5 2 1 0 ***HARTREE-FOCK ENERGY IN STEP 4 IS -113.8841739887249389 [AU] Step comparison Energy Drift [au] DIIS error drift Gradient drift 3 4.9155E-02 1.7655E-02 2.2916E-01 ====================================================================== ITERATION STEP 5 CPU time [min]: 0.166 Wall time [min]: 0.015 SCF control : diis Damping factor/level shift : 0.000/0.000 DIIS [start/end/frequency] : 2 / 50 / 1 Gradient norm: 5.9826E-03 DIIS is running in this iteration step. RMS of [F,P]: 0.00042702611319 RMS of difference density: 0.00100445461745 Gap [au]: 0.47631812 ALPHA OCC: 5 2 1 0 BETA OCC: 5 2 1 0 ***HARTREE-FOCK ENERGY IN STEP 5 IS -113.8848162995272162 [AU] Step comparison Energy Drift [au] DIIS error drift Gradient drift 4 6.4231E-04 1.5972E-03 2.1196E-02 ====================================================================== ITERATION STEP 6 CPU time [min]: 0.196 Wall time [min]: 0.016 SCF control : diis Damping factor/level shift : 0.000/0.000 DIIS [start/end/frequency] : 2 / 50 / 1 Gradient norm: 1.8998E-03 DIIS is running in this iteration step. RMS of [F,P]: 0.00008271038410 RMS of difference density: 0.00019520549608 Gap [au]: 0.47603750 ALPHA OCC: 5 2 1 0 BETA OCC: 5 2 1 0 ***HARTREE-FOCK ENERGY IN STEP 6 IS -113.8848795051867739 [AU] Step comparison Energy Drift [au] DIIS error drift Gradient drift 5 6.3206E-05 3.4432E-04 4.0827E-03 ====================================================================== ITERATION STEP 7 CPU time [min]: 0.227 Wall time [min]: 0.017 SCF control : diis Damping factor/level shift : 0.000/0.000 DIIS [start/end/frequency] : 2 / 50 / 1 Gradient norm: 5.6919E-04 DIIS is running in this iteration step. RMS of [F,P]: 0.00003759567407 RMS of difference density: 0.00008084009962 Gap [au]: 0.47581326 ALPHA OCC: 5 2 1 0 BETA OCC: 5 2 1 0 ***HARTREE-FOCK ENERGY IN STEP 7 IS -113.8848834597171731 [AU] Step comparison Energy Drift [au] DIIS error drift Gradient drift 6 3.9545E-06 4.5115E-05 1.3306E-03 ====================================================================== ITERATION STEP 8 CPU time [min]: 0.258 Wall time [min]: 0.017 SCF control : diis Damping factor/level shift : 0.000/0.000 DIIS [start/end/frequency] : 2 / 50 / 1 Gradient norm: 1.6047E-04 DIIS is running in this iteration step. RMS of [F,P]: 0.00001150504736 RMS of difference density: 0.00002783717527 Gap [au]: 0.47571951 ALPHA OCC: 5 2 1 0 BETA OCC: 5 2 1 0 ***HARTREE-FOCK ENERGY IN STEP 8 IS -113.8848841906552423 [AU] Step comparison Energy Drift [au] DIIS error drift Gradient drift 7 7.3094E-07 2.6091E-05 4.0872E-04 ====================================================================== ITERATION STEP 9 CPU time [min]: 0.289 Wall time [min]: 0.018 SCF control : diis Damping factor/level shift : 0.000/0.000 DIIS [start/end/frequency] : 2 / 50 / 1 Gradient norm: 3.6750E-05 DIIS is running in this iteration step. RMS of [F,P]: 0.00000188280845 RMS of difference density: 0.00000507075348 Gap [au]: 0.47571331 ALPHA OCC: 5 2 1 0 BETA OCC: 5 2 1 0 ***HARTREE-FOCK ENERGY IN STEP 9 IS -113.8848842639800694 [AU] Step comparison Energy Drift [au] DIIS error drift Gradient drift 8 7.3325E-08 9.6222E-06 1.2372E-04 ====================================================================== ITERATION STEP 10 CPU time [min]: 0.320 Wall time [min]: 0.019 SCF control : diis Damping factor/level shift : 0.000/0.000 DIIS [start/end/frequency] : 2 / 50 / 1 Gradient norm: 7.3666E-06 DIIS is running in this iteration step. RMS of [F,P]: 0.00000034431845 RMS of difference density: 0.00000085041514 Gap [au]: 0.47571347 ALPHA OCC: 5 2 1 0 BETA OCC: 5 2 1 0 ***HARTREE-FOCK ENERGY IN STEP 10 IS -113.8848842656119018 [AU] Step comparison Energy Drift [au] DIIS error drift Gradient drift 9 1.6318E-09 1.5385E-06 2.9383E-05 ====================================================================== ITERATION STEP 11 CPU time [min]: 0.351 Wall time [min]: 0.019 SCF control : diis Damping factor/level shift : 0.000/0.000 DIIS [start/end/frequency] : 2 / 50 / 1 Gradient norm: 7.2451E-07 DIIS is running in this iteration step. RMS of [F,P]: 0.00000004078484 RMS of difference density: 0.00000010116934 Gap [au]: 0.47571367 ALPHA OCC: 5 2 1 0 BETA OCC: 5 2 1 0 ***HARTREE-FOCK ENERGY IN STEP 11 IS -113.8848842656494753 [AU] Step comparison Energy Drift [au] DIIS error drift Gradient drift 10 3.7573E-11 3.0353E-07 6.6421E-06 ====================================================================== ITERATION STEP 12 CPU time [min]: 0.382 Wall time [min]: 0.020 SCF control : diis Damping factor/level shift : 0.000/0.000 DIIS [start/end/frequency] : 2 / 50 / 1 Gradient norm: 9.1550E-08 DIIS is running in this iteration step. RMS of [F,P]: 0.00000000564829 RMS of difference density: 0.00000002118042 Gap [au]: 0.47571367 ALPHA OCC: 5 2 1 0 BETA OCC: 5 2 1 0 ***HARTREE-FOCK ENERGY IN STEP 12 IS -113.8848842656502427 [AU] Step comparison Energy Drift [au] DIIS error drift Gradient drift 11 7.6739E-13 3.5137E-08 6.3296E-07 ====================================================================== SUCCESS... THE SCF ITERATION HAS CONVERGED! A1 B1 B2 A2 FINAL ALPHA OCC: 5 2 1 0 FINAL BETA OCC: 5 2 1 0 ***FINAL HARTREE-FOCK ENERGY: -113.8848842656502427 [AU] Orbital energies [au]: Irrep Alpha Beta 1 A1 -20.589290 -20.589290 2 A1 -11.353320 -11.353320 3 A1 -1.409551 -1.409551 4 A1 -0.872580 -0.872580 5 B1 -0.693843 -0.693843 6 A1 -0.653096 -0.653096 7 B2 -0.536227 -0.536227 8 B1 -0.442906 -0.442906 9 A1 0.032808 0.032808 10 B1 0.050708 0.050708 11 B2 0.068768 0.068768 12 A1 0.089581 0.089581 13 B2 0.147626 0.147626 14 B1 0.155163 0.155163 15 A1 0.159972 0.159972 16 A1 0.219684 0.219684 17 A1 0.258282 0.258282 18 B1 0.266574 0.266574 19 B2 0.267016 0.267016 20 A1 0.323220 0.323220 21 A2 0.342423 0.342423 22 B1 0.355037 0.355037 23 A1 0.445596 0.445596 24 B2 0.451585 0.451585 25 B1 0.467895 0.467895 26 A1 0.511764 0.511764 27 B1 0.551857 0.551857 28 A1 0.555286 0.555286 29 A2 0.594475 0.594475 30 B2 0.618108 0.618108 31 A1 0.644902 0.644902 32 B1 0.683998 0.683998 33 A1 0.752810 0.752810 34 B2 0.842189 0.842189 35 A1 0.898472 0.898472 36 B1 0.991308 0.991308 37 A1 1.056024 1.056024 38 A2 1.211601 1.211601 39 B1 1.216580 1.216580 40 B2 1.228234 1.228234 41 A1 1.273403 1.273403 42 A1 1.419683 1.419683 43 A2 1.491963 1.491963 44 B1 1.494390 1.494390 45 A1 1.621591 1.621591 46 B2 1.631255 1.631255 47 B2 1.819592 1.819592 48 B1 1.820075 1.820075 49 A1 1.948893 1.948893 50 B1 1.959493 1.959493 51 A1 2.078382 2.078382 52 B2 2.145692 2.145692 53 A1 2.189592 2.189592 54 A2 2.219175 2.219175 55 B1 2.378074 2.378074 56 A1 2.549106 2.549106 57 A1 2.659459 2.659459 58 B1 2.938894 2.938894 59 A1 3.298380 3.298380 60 A2 3.688450 3.688450 61 A1 3.699883 3.699883 62 B2 3.737491 3.737491 63 B1 3.885777 3.885777 64 A1 4.046564 4.046564 RETURNING FROM SCF ALGORITHM ====================================================================== ************************ 2023-05-02 10:31:36 ************************* Executing ovirt... ovirt, the routine of orbital optimization and integral transformation Tue May 2 10:31:36 CEST 2023 FOCKTR = F Allocated memory: 204800 Mb RHF calculation! integral transforamtion: AOs ------ MOs # of basis functions, # of int. blocks 64 1 100 % second part 100 % integral transformation is completed! CPU and WC time 24.19 1.66 AOs -> MOs inttol = 1.000000000000000E-010 10.0000000000000 Integrals are written to fort.55 Tue May 2 10:31:40 CEST 2023 ovirt terminated normally ************************ 2023-05-02 10:31:40 ************************* Executing goldstone... Generation of MRCI equations in terms of H and C... Generation of antisymmetrized Goldstone diagrams... Number of diagrams in T^1 equations: 7 Number of diagrams in T^2 equations: 9 Translation of diagrams to factorized equations... Number of restricted diagrams in T^1 equations: 7 Number of restricted diagrams in T^2 equations: 9 Optimizing intermediate calculation... Number of floating-point operations per iteration step: 2.3636E+08 Probable CPU time per iteration step (hours): 0.00 Required memory (Mbytes): 1320.8 Number of intermediates: 27 Number of intermediates to be stored: 11 Length of intermediate file (Mbytes): 58.6 ************************ 2023-05-02 10:31:40 ************************* Executing xmrcc... ********************************************************************** MRCI( 2 ) calculation Allocation of****** Mbytes of memory... Number of spinorbitals: 126 Number of alpha electrons: 7 Number of beta electrons: 7 Number of active particles: 0 Number of active holes: 14 Spin multiplicity: 2 z-component of spin: 0.0 Spatial symmetry: 2 Convergence criterion: 1.0E-03 Construction of occupation graphs... Number of 0 -fold excitations: 0 Number of 1 -fold excitations: 228 Number of 2 -fold excitations: 58064 Total number of configurations: 58292 Calculation of coupling coefficients... Length of intermediate file (Mbytes): 45.9 ====================================================================== Memory requirements /Mbyte/: Minimal Optimal Real*8: 38.7962 139.1350 Integer: 0.8278 Total: 39.6240 139.9628 ************************ 2023-05-02 10:31:41 ************************* Executing mrcc... ********************************************************************** CISD calculation OpenMP parallel version is running. Number of CPU cores: 60 Allocation of 139.1 Mbytes of memory... Number of spinorbitals: 126 Number of alpha electrons: 7 Number of beta electrons: 7 Number of active particles: 0 Number of active holes: 14 Spin multiplicity: 2 z-component of spin: 0.0 Spatial symmetry: 2 Convergence criterion: 1.0E-03 Construction of occupation graphs... Number of excitations for irrep 1: Number of 0-fold excitations: 1 Number of 1-fold excitations: 274 Number of 2-fold excitations: 59084 Total number of determinants: 59359 Number of excitations for irrep 2: Number of 0-fold excitations: 0 Number of 1-fold excitations: 228 Number of 2-fold excitations: 58064 Total number of determinants: 58292 Calculation of coupling coefficients... Initial cluster amplitudes are generated. Length of intermediate file (Mbytes): 45.9 Reading integral list from unit 55... Sorting integrals... Energy of reference determinant [au]: -113.884884265650 Core orbitals considered in CVS treatment: 1 Calculation of diagonal elements of Hamiltonian... Reading initial guess from unit 57... Starting CI iteration for root 1 ... ====================================================================== Norm of residual vector: 0.97902320 Convergence: 1.00000000 CPU time [min]: 0.821 Wall time [min]: 0.043 Iteration 1 CI energy: -102.61607888 Energy decrease: 11.26880538 ====================================================================== Norm of residual vector: 0.45226778 Convergence: 0.54616898 CPU time [min]: 1.486 Wall time [min]: 0.057 Iteration 2 CI energy: -103.03370469 Energy decrease: 0.41762581 ====================================================================== Norm of residual vector: 0.12503715 Convergence: 0.19994895 CPU time [min]: 2.187 Wall time [min]: 0.070 Iteration 3 CI energy: -103.10897503 Energy decrease: 0.07527034 ====================================================================== Norm of residual vector: 0.06709452 Convergence: 0.08395873 CPU time [min]: 2.897 Wall time [min]: 0.083 Iteration 4 CI energy: -103.11798253 Energy decrease: 0.00900750 ====================================================================== Norm of residual vector: 0.09962604 Convergence: 0.13062804 CPU time [min]: 3.615 Wall time [min]: 0.097 Iteration 5 CI energy: -103.12539730 Energy decrease: 0.00741477 ====================================================================== Norm of residual vector: 0.06213444 Convergence: 0.07704121 CPU time [min]: 4.336 Wall time [min]: 0.110 Iteration 6 CI energy: -103.13190687 Energy decrease: 0.00650957 ====================================================================== Norm of residual vector: 0.03433386 Convergence: 0.04547487 CPU time [min]: 5.064 Wall time [min]: 0.124 Iteration 7 CI energy: -103.13427501 Energy decrease: 0.00236814 ====================================================================== Norm of residual vector: 0.02014866 Convergence: 0.02559198 CPU time [min]: 5.797 Wall time [min]: 0.137 Iteration 8 CI energy: -103.13499638 Energy decrease: 0.00072137 ====================================================================== Norm of residual vector: 0.02181688 Convergence: 0.02508522 CPU time [min]: 6.532 Wall time [min]: 0.151 Iteration 9 CI energy: -103.13539897 Energy decrease: 0.00040259 ====================================================================== Norm of residual vector: 0.03399509 Convergence: 0.04200702 CPU time [min]: 7.266 Wall time [min]: 0.165 Iteration 10 CI energy: -103.13615635 Energy decrease: 0.00075738 ====================================================================== Norm of residual vector: 0.04384503 Convergence: 0.05953486 CPU time [min]: 8.007 Wall time [min]: 0.178 Iteration 11 CI energy: -103.13788789 Energy decrease: 0.00173154 ====================================================================== Norm of residual vector: 0.03481628 Convergence: 0.04415074 CPU time [min]: 8.755 Wall time [min]: 0.192 Iteration 12 CI energy: -103.13950555 Energy decrease: 0.00161766 ====================================================================== Norm of residual vector: 0.02502794 Convergence: 0.03033882 CPU time [min]: 9.511 Wall time [min]: 0.206 Iteration 13 CI energy: -103.14036276 Energy decrease: 0.00085721 ====================================================================== Norm of residual vector: 0.01586079 Convergence: 0.01984356 CPU time [min]: 10.272 Wall time [min]: 0.220 Iteration 14 CI energy: -103.14076593 Energy decrease: 0.00040317 ====================================================================== Norm of residual vector: 0.01283166 Convergence: 0.01612570 CPU time [min]: 11.039 Wall time [min]: 0.234 Iteration 15 CI energy: -103.14097411 Energy decrease: 0.00020818 ====================================================================== Norm of residual vector: 0.01171195 Convergence: 0.01361028 CPU time [min]: 11.816 Wall time [min]: 0.249 Iteration 16 CI energy: -103.14111582 Energy decrease: 0.00014171 ====================================================================== Norm of residual vector: 0.01011168 Convergence: 0.01278686 CPU time [min]: 12.597 Wall time [min]: 0.263 Iteration 17 CI energy: -103.14124332 Energy decrease: 0.00012750 ====================================================================== Norm of residual vector: 0.00678188 Convergence: 0.00956824 CPU time [min]: 13.383 Wall time [min]: 0.278 Iteration 18 CI energy: -103.14131976 Energy decrease: 0.00007643 ====================================================================== Norm of residual vector: 0.00672123 Convergence: 0.00770534 CPU time [min]: 14.176 Wall time [min]: 0.292 Iteration 19 CI energy: -103.14136386 Energy decrease: 0.00004410 ====================================================================== Norm of residual vector: 0.00886656 Convergence: 0.01018946 CPU time [min]: 14.975 Wall time [min]: 0.307 Iteration 20 CI energy: -103.14141708 Energy decrease: 0.00005322 ====================================================================== Norm of residual vector: 0.00706014 Convergence: 0.00904160 CPU time [min]: 15.782 Wall time [min]: 0.322 Iteration 21 CI energy: -103.14148539 Energy decrease: 0.00006831 ====================================================================== Norm of residual vector: 0.00359244 Convergence: 0.00507077 CPU time [min]: 16.595 Wall time [min]: 0.337 Iteration 22 CI energy: -103.14151463 Energy decrease: 0.00002924 ====================================================================== Norm of residual vector: 0.00193620 Convergence: 0.00246680 CPU time [min]: 17.416 Wall time [min]: 0.352 Iteration 23 CI energy: -103.14152204 Energy decrease: 0.00000742 ====================================================================== Norm of residual vector: 0.0000E+00 Convergence: 1.4801E-03 CPU time [min]: 18.241 Wall time [min]: 0.367 Iteration 24 CI energy: -103.14152437 Energy decrease: 0.00000233 ====================================================================== Iteration has converged in 24 steps. Final results: Total CISD energy [au]: -103.141524370258 Dominant CI coefficients Printing threshold: 1.00E-02 0.435561 2b -> 10b -0.281218 2b -> 14b -0.188475 2b -> 18b -0.226383 2b -> 22b -0.074279 2b -> 25b 0.116063 2b -> 32b 0.089258 2b -> 36b -0.050354 2b -> 39b -0.025650 2b -> 55b 0.020708 2b -> 58b -0.435262 2a -> 10a 0.282839 2a -> 14a 0.188079 2a -> 18a 0.225842 2a -> 22a 0.074848 2a -> 25a -0.115847 2a -> 32a -0.089203 2a -> 36a 0.050316 2a -> 39a 0.025643 2a -> 55a -0.020673 2a -> 58a 0.012482 2b 5b -> 10b 14b 0.013047 2b 5b -> 10b 18b 0.029801 2b 5b -> 10b 22b -0.012997 2b 5b -> 14b 22b 0.015654 2b 5b -> 10b 25b -0.026223 2b 5b -> 10b 32b 0.014051 2b 5b -> 14b 32b -0.034208 2b 5b -> 10b 36b 0.020304 2b 5b -> 14b 36b 0.012742 2b 5b -> 18b 36b 0.013129 2b 5b -> 22b 36b 0.019624 2b 5b -> 10b 39b -0.011620 2b 5b -> 14b 39b 0.014082 2b 5b -> 10b 55b -0.011414 2b 5b -> 10b 58b 0.022568 2b 8b -> 10b 18b -0.011382 2b 8b -> 14b 18b 0.015941 2b 8b -> 10b 22b -0.021851 2b 8b -> 10b 32b 0.012670 2b 8b -> 14b 32b -0.011778 2b 8b -> 10b 36b 0.022009 2b 8b -> 10b 39b -0.013169 2b 8b -> 14b 39b 0.016001 2b 3b -> 10b 35b -0.010383 2b 3b -> 14b 35b 0.012181 2b 4b -> 9b 10b -0.018961 2b 4b -> 10b 15b 0.011496 2b 4b -> 14b 15b 0.024099 2b 4b -> 10b 17b -0.015005 2b 4b -> 14b 17b 0.010127 2b 4b -> 17b 18b -0.015331 2b 4b -> 10b 23b -0.012817 2b 4b -> 10b 26b -0.015447 2b 4b -> 10b 28b -0.021928 2b 4b -> 10b 33b 0.013859 2b 4b -> 14b 33b 0.010270 2b 4b -> 18b 33b 0.010967 2b 4b -> 22b 33b -0.011289 2b 4b -> 10b 37b 0.011058 2b 4b -> 10b 41b 0.012105 2b 4b -> 10b 45b 0.010416 2b 4b -> 10b 57b -0.013763 2b 6b -> 10b 15b 0.014890 2b 6b -> 10b 17b -0.010318 2b 6b -> 10b 23b 0.013596 2b 6b -> 10b 31b -0.036689 2b 6b -> 10b 35b 0.022753 2b 6b -> 14b 35b 0.012547 2b 6b -> 18b 35b 0.015730 2b 6b -> 22b 35b -0.016919 2b 6b -> 10b 37b 0.010579 2b 6b -> 14b 37b 0.015006 2b 6b -> 10b 41b 0.012536 2b 6b -> 10b 51b 0.011231 2b 6b -> 10b 57b 0.023397 2b 7b -> 10b 11b 0.061590 2b 7b -> 10b 13b 0.015704 2b 7b -> 11b 14b 0.039285 2b 7b -> 13b 14b 0.019657 2b 7b -> 13b 18b 0.010709 2b 7b -> 11b 22b 0.026512 2b 7b -> 13b 22b -0.037567 2b 7b -> 10b 24b 0.023392 2b 7b -> 14b 24b 0.013072 2b 7b -> 18b 24b 0.016156 2b 7b -> 22b 24b -0.013090 2b 7b -> 13b 32b 0.051840 2b 7b -> 10b 34b -0.032506 2b 7b -> 14b 34b -0.018230 2b 7b -> 18b 34b -0.021969 2b 7b -> 22b 34b 0.011159 2b 7b -> 10b 40b -0.017105 2b 7b -> 10b 47b 0.010740 2b 7b -> 14b 47b 0.012521 2a 8b -> 17a 17b -0.012471 8a 2b -> 17a 17b 0.011556 2a 5b -> 10a 10b -0.020762 2a 5b -> 10a 14b 0.012121 2a 5b -> 14a 14b -0.019502 2a 5b -> 10a 18b 0.011003 2a 5b -> 14a 18b -0.038291 2a 5b -> 10a 22b 0.022632 2a 5b -> 14a 22b 0.014370 2a 5b -> 18a 22b 0.014970 2a 5b -> 22a 22b -0.018788 2a 5b -> 10a 25b 0.011986 2a 5b -> 14a 25b 0.032275 2a 5b -> 10a 32b -0.019016 2a 5b -> 14a 32b -0.013324 2a 5b -> 18a 32b -0.013562 2a 5b -> 22a 32b 0.040470 2a 5b -> 10a 36b -0.024855 2a 5b -> 14a 36b -0.015214 2a 5b -> 18a 36b -0.016753 2a 5b -> 22a 36b -0.024202 2a 5b -> 10a 39b 0.014988 2a 5b -> 14a 39b 0.010273 2a 5b -> 22a 39b -0.017462 2a 5b -> 10a 55b 0.010822 2a 5b -> 14a 55b 0.014616 2a 5b -> 10a 58b -0.028901 2a 8b -> 10a 18b 0.016993 2a 8b -> 14a 18b 0.011678 2a 8b -> 18a 18b 0.011758 2a 8b -> 22a 18b -0.023455 2a 8b -> 10a 22b 0.013405 2a 8b -> 14a 22b 0.013751 2a 8b -> 18a 22b 0.012406 2a 8b -> 22a 22b 0.026818 2a 8b -> 10a 32b -0.016593 2a 8b -> 14a 32b -0.013408 2a 8b -> 18a 32b -0.013857 2a 8b -> 22a 32b 0.016687 2a 8b -> 10a 36b -0.025710 2a 8b -> 10a 39b 0.015536 2a 8b -> 14a 39b 0.011877 2a 8b -> 10a 58b -0.011583 5a 2b -> 10a 10b 0.020769 5a 2b -> 14a 10b 0.019524 5a 2b -> 18a 10b 0.038336 5a 2b -> 22a 10b 0.018790 5a 2b -> 25a 10b -0.032302 5a 2b -> 32a 10b -0.040491 5a 2b -> 36a 10b 0.024223 5a 2b -> 39a 10b 0.017471 5a 2b -> 55a 10b -0.014622 5a 2b -> 58a 10b -0.012009 5a 2b -> 14a 14b -0.010913 5a 2b -> 18a 14b -0.022458 5a 2b -> 22a 14b -0.011889 5a 2b -> 25a 14b 0.018873 5a 2b -> 32a 14b 0.024667 5a 2b -> 36a 14b -0.014871 5a 2b -> 39a 14b -0.010738 5a 2b -> 55a 14b -0.014368 5a 2b -> 22a 18b 0.013323 5a 2b -> 32a 18b 0.015220 5a 2b -> 36a 18b -0.015001 5a 2b -> 22a 22b 0.013592 5a 2b -> 32a 22b 0.016795 5a 2b -> 36a 22b -0.010297 5a 2b -> 39a 22b 0.028931 8a 2b -> 18a 10b 0.023508 8a 2b -> 22a 10b -0.026866 8a 2b -> 32a 10b -0.016703 8a 2b -> 36a 10b 0.025713 8a 2b -> 39a 10b -0.011872 8a 2b -> 58a 10b -0.016891 8a 2b -> 18a 14b -0.013352 8a 2b -> 22a 14b 0.016505 8a 2b -> 32a 14b -0.015438 8a 2b -> 39a 14b -0.011719 8a 2b -> 18a 18b -0.013822 8a 2b -> 22a 18b 0.013465 8a 2b -> 32a 18b -0.011830 8a 2b -> 18a 22b -0.012512 8a 2b -> 22a 22b 0.013942 8a 2b -> 32a 22b -0.027560 2a 8b -> 11a 11b -0.040644 2a 8b -> 13a 11b 0.016217 2a 8b -> 24a 11b -0.014048 2a 8b -> 34a 11b -0.040577 2a 8b -> 11a 13b -0.057682 2a 8b -> 13a 13b -0.013434 2a 8b -> 19a 13b 0.021626 2a 8b -> 24a 13b -0.018532 2a 8b -> 34a 13b -0.013142 2a 8b -> 13a 19b 0.016276 2a 8b -> 11a 24b 0.021082 2a 8b -> 13a 24b -0.015544 2a 8b -> 11a 34b -0.020487 2a 8b -> 13a 34b 0.027441 8a 2b -> 11a 11b 0.040341 8a 2b -> 13a 11b -0.016211 8a 2b -> 24a 11b 0.015471 8a 2b -> 34a 11b 0.040415 8a 2b -> 11a 13b 0.057484 8a 2b -> 13a 13b 0.013084 8a 2b -> 19a 13b -0.020979 8a 2b -> 24a 13b 0.020397 8a 2b -> 34a 13b 0.013380 8a 2b -> 13a 19b -0.016155 8a 2b -> 11a 24b -0.021525 8a 2b -> 13a 24b 0.013986 8a 2b -> 11a 34b 0.018453 8a 2b -> 13a 34b 0.019676 3a 2b -> 35a 10b -0.012388 3a 2b -> 35a 14b -0.014746 4a 2b -> 9a 10b -0.022495 4a 2b -> 15a 10b 0.029551 4a 2b -> 17a 10b -0.018964 4a 2b -> 23a 10b -0.014959 4a 2b -> 26a 10b -0.018837 4a 2b -> 28a 10b -0.027181 4a 2b -> 33a 10b -0.014029 4a 2b -> 37a 10b 0.014063 4a 2b -> 41a 10b 0.014164 4a 2b -> 45a 10b 0.010784 4a 2b -> 53a 10b 0.013882 4a 2b -> 57a 10b 0.013922 4a 2b -> 15a 14b -0.019025 4a 2b -> 17a 14b 0.011472 4a 2b -> 23a 14b 0.011795 4a 2b -> 28a 14b 0.017021 4a 2b -> 33a 14b -0.013903 4a 2b -> 17a 18b 0.012073 4a 2b -> 33a 18b 0.010713 4a 2b -> 15a 22b -0.016230 4a 2b -> 17a 22b 0.013913 4a 2b -> 33a 22b -0.010330 6a 2b -> 9a 10b -0.015657 6a 2b -> 15a 10b 0.017581 6a 2b -> 17a 10b -0.010954 6a 2b -> 23a 10b 0.017052 6a 2b -> 31a 10b -0.043314 6a 2b -> 35a 10b -0.020187 6a 2b -> 37a 10b 0.017905 6a 2b -> 41a 10b -0.011341 6a 2b -> 42a 10b 0.011210 6a 2b -> 45a 10b 0.015519 6a 2b -> 51a 10b -0.011522 6a 2b -> 53a 10b 0.014232 6a 2b -> 57a 10b -0.011167 6a 2b -> 17a 14b -0.010989 6a 2b -> 31a 14b 0.026654 6a 2b -> 35a 14b 0.012546 6a 2b -> 37a 14b -0.011234 6a 2b -> 41a 14b 0.014956 6a 2b -> 35a 18b 0.018041 6a 2b -> 35a 22b -0.019641 2a 3b -> 10a 35b 0.012481 2a 3b -> 14a 35b 0.014733 2a 4b -> 10a 9b 0.022476 2a 4b -> 10a 15b -0.014014 2a 4b -> 14a 15b -0.010682 2a 4b -> 22a 15b -0.029526 2a 4b -> 10a 17b 0.019144 2a 4b -> 14a 17b 0.013882 2a 4b -> 18a 17b 0.016186 2a 4b -> 22a 17b 0.018951 2a 4b -> 10a 23b -0.011548 2a 4b -> 14a 23b 0.014950 2a 4b -> 10a 26b 0.018819 2a 4b -> 10a 28b -0.011874 2a 4b -> 14a 28b 0.027155 2a 4b -> 10a 33b -0.017130 2a 4b -> 14a 33b -0.012057 2a 4b -> 18a 33b -0.013873 2a 4b -> 22a 33b 0.014024 2a 4b -> 10a 37b -0.014052 2a 4b -> 10a 41b -0.014155 2a 4b -> 10a 45b -0.010768 2a 4b -> 10a 53b -0.013876 2a 4b -> 10a 57b 0.010323 2a 6b -> 10a 9b 0.015645 2a 6b -> 10a 15b -0.017572 2a 6b -> 10a 17b 0.011239 2a 6b -> 14a 17b 0.010905 2a 6b -> 10a 23b -0.017084 2a 6b -> 10a 31b 0.011058 2a 6b -> 14a 31b 0.043289 2a 6b -> 10a 35b -0.026832 2a 6b -> 14a 35b -0.014925 2a 6b -> 18a 35b -0.017983 2a 6b -> 22a 35b 0.020177 2a 6b -> 10a 37b -0.012629 2a 6b -> 14a 37b -0.017895 2a 6b -> 10a 41b 0.011310 2a 6b -> 14a 41b 0.011361 2a 6b -> 10a 42b -0.011199 2a 6b -> 10a 45b -0.015517 2a 6b -> 10a 51b 0.011510 2a 6b -> 10a 53b -0.014230 2a 6b -> 10a 57b -0.030003 2a 7b -> 10a 11b 0.019609 2a 7b -> 14a 11b 0.013254 2a 7b -> 22a 11b -0.073944 2a 7b -> 10a 13b 0.047081 2a 7b -> 14a 13b 0.023762 2a 7b -> 18a 13b 0.031065 2a 7b -> 22a 13b -0.014963 2a 7b -> 32a 13b -0.010402 2a 7b -> 36a 13b 0.044728 2a 7b -> 10a 24b -0.028096 2a 7b -> 14a 24b -0.015508 2a 7b -> 18a 24b -0.018771 2a 7b -> 22a 24b -0.061616 2a 7b -> 10a 34b 0.038644 2a 7b -> 14a 34b 0.021379 2a 7b -> 18a 34b 0.025387 2a 7b -> 22a 34b -0.010514 2a 7b -> 32a 34b -0.015409 2a 7b -> 10a 40b 0.020534 2a 7b -> 10a 47b -0.012899 2a 7b -> 14a 47b -0.015008 7a 2b -> 10a 13b 0.011036 7a 2b -> 14a 13b 0.010870 7a 2b -> 22a 13b -0.011443 7a 2b -> 10a 34b 0.014958 2a 7b -> 13a 10b 0.011451 2a 7b -> 34a 10b -0.010924 2a 7b -> 13a 14b -0.010779 2a 7b -> 13a 22b 0.030096 7a 2b -> 11a 10b 0.074058 7a 2b -> 13a 10b -0.044809 7a 2b -> 24a 10b 0.061712 7a 2b -> 34a 10b 0.015455 7a 2b -> 40a 10b -0.020564 7a 2b -> 47a 10b -0.019474 7a 2b -> 11a 14b -0.046805 7a 2b -> 13a 14b 0.027906 7a 2b -> 24a 14b -0.038360 7a 2b -> 34a 14b 0.012809 7a 2b -> 47a 14b -0.023804 7a 2b -> 13a 18b 0.015517 7a 2b -> 24a 18b -0.021404 7a 2b -> 34a 18b -0.013252 7a 2b -> 11a 22b -0.031110 7a 2b -> 13a 22b 0.018794 7a 2b -> 24a 22b -0.025435 7a 2b -> 34a 22b 0.014980 7a 2b -> 13a 32b 0.010546 7a 2b -> 34a 32b 0.010347 7a 2b -> 13a 36b -0.012426 2a 5a -> 10a 14a -0.013043 2a 5a -> 10a 18a -0.029789 2a 5a -> 10a 22a 0.013165 2a 5a -> 14a 22a -0.015641 2a 5a -> 10a 25a 0.026223 2a 5a -> 10a 32a -0.014172 2a 5a -> 14a 32a 0.034206 2a 5a -> 10a 36a -0.020462 2a 5a -> 14a 36a -0.012725 2a 5a -> 18a 36a -0.013080 2a 5a -> 22a 36a -0.019620 2a 5a -> 10a 39a 0.011717 2a 5a -> 14a 39a -0.014086 2a 5a -> 10a 55a 0.011419 2a 5a -> 10a 58a -0.022530 2a 8a -> 10a 18a 0.011506 2a 8a -> 14a 18a -0.015887 2a 8a -> 10a 22a 0.021786 2a 8a -> 10a 32a -0.012771 2a 8a -> 14a 32a 0.011751 2a 8a -> 10a 36a -0.022004 2a 8a -> 10a 39a 0.013262 2a 8a -> 14a 39a -0.015976 2a 3a -> 10a 35a 0.010461 2a 3a -> 14a 35a -0.012162 2a 4a -> 9a 10a 0.018938 2a 4a -> 10a 15a -0.011564 2a 4a -> 14a 15a -0.024064 2a 4a -> 10a 17a 0.015092 2a 4a -> 14a 17a -0.010094 2a 4a -> 17a 18a 0.015315 2a 4a -> 10a 23a 0.012815 2a 4a -> 10a 26a 0.015429 2a 4a -> 10a 28a 0.021893 2a 4a -> 10a 33a -0.013934 2a 4a -> 14a 33a -0.010244 2a 4a -> 18a 33a -0.010930 2a 4a -> 22a 33a 0.011289 2a 4a -> 10a 37a -0.011054 2a 4a -> 10a 41a -0.012101 2a 4a -> 10a 45a -0.010419 2a 4a -> 10a 57a 0.013755 2a 6a -> 10a 15a -0.014891 2a 6a -> 10a 17a 0.010275 2a 6a -> 10a 23a -0.013631 2a 6a -> 10a 31a 0.036673 2a 6a -> 10a 35a -0.022894 2a 6a -> 14a 35a -0.012510 2a 6a -> 18a 35a -0.015666 2a 6a -> 22a 35a 0.016912 2a 6a -> 10a 37a -0.010641 2a 6a -> 14a 37a -0.015001 2a 6a -> 10a 41a -0.012536 2a 6a -> 10a 51a -0.011235 2a 6a -> 10a 57a -0.023355 2a 7a -> 10a 11a -0.061527 2a 7a -> 10a 13a -0.015807 2a 7a -> 11a 14a -0.039491 2a 7a -> 13a 14a -0.019569 2a 7a -> 13a 18a -0.010675 2a 7a -> 11a 22a -0.026431 2a 7a -> 13a 22a 0.037531 2a 7a -> 10a 24a -0.023549 2a 7a -> 14a 24a -0.013038 2a 7a -> 18a 24a -0.016113 2a 7a -> 22a 24a 0.013036 2a 7a -> 13a 32a -0.051806 2a 7a -> 10a 34a 0.032744 2a 7a -> 14a 34a 0.018187 2a 7a -> 18a 34a 0.021909 2a 7a -> 22a 34a -0.011138 2a 7a -> 10a 40a 0.017095 2a 7a -> 10a 47a -0.010816 2a 7a -> 14a 47a ************************ 2023-05-02 10:32:03 ************************* Normal termination of mrcc. **********************************************************************