********************************************************************** MRCC program system ********************************************************************** Written by Mihaly Kallay, Peter R. Nagy, David Mester, Zoltan Rolik, Gyula Samu, Jozsef Csontos, Jozsef Csoka, P. Bernat Szabo, Laszlo Gyevi-Nagy, Bence Hegely, Istvan Ladjanszki, Lorant Szegedy, Bence Ladoczki, Klara Petrov, Mate Farkas, Pal D. Mezei, and Adam Ganyecz 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: February 22, 2020 ************************ 2022-01-04 09:28:51 ************************* Executing minp... Reading input from MINP... Input file: #CCSD(T) calculation for Br with aug-cc-pVTZ basis basis=aug-cc-pVTZ calc=CCSD(T) mem=5000MB core=frozen scftol=8 unit=angs geom=xyz 1 Br 0.0000000000 0.0000000000 -0.0755311173 Checking keyword combinations... Keywords: active=none agrid=ld0006-ld0590 basis=aug-cc-pvtz 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=ccsd(t) ccmaxit=50 ccprog=ccsd ccsdalg=disk ccsdmkl=seq ccsdrest=trf ccsdthreads=2 cctol=6 charge=0 cialg=auto ciguess=off cmpgrp=auto core=frozen corembed=off csapprox=off dboc=off dendec=cholesky dens=0 dfalg=lineq dfbasis_cor=none dfbasis_scf=none dfintran=ovirt dft=off dhexc=adc(2) diag=david docc= domrad=10.d0 drpaalg=fit dual=off ecp=auto edisp=off edisp_embed=off embed=off epert=none eps=0.975 excrad=0.d0 excrad_fin=0.000000000D+00 fmm=off fmmord=8 freq=off gauss=spher geom=xyz gopt=off ghost=none gtol=7 grdens=off grtol=10 hamilton=dc iface=none intalg=auto itol=12 laptol=1.d-2 lccoporder=trffirst lcorthr=normal lccrest=off lmp2dens=on lnoepso=0.d0 lnoepsv=1e-6 localcc=off localcorrsymm=off locintrf=disk mact= maxact=off maxdim=100 maxex=0 maxmicroit=100 mcscfiguess=hf mem=5000mb molden=on mpitasks=1 mulmet=0 mult= nacto=0 nactv=0 naf_cor=off naf_scf=off nafalg=albe naftyp= nchol=auto ndeps=1e-3 nstate=1 nsing=0 ntrip=0 occ= oniom=off oniom_eechg=off oniom_pcm=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 qscf=off qmmm=off redcost_exc=off redcost_tddft=off refdet=none rest=0 rgrid=log3 rohfcore=semicanonical rohftype=semicanonical scfalg=auto scfdamp=off scfdiis=on scfdiis_end=50 scfdiis_start=1 scfdiis_step=1 scfdtol=9 scfext=10 scfguessdens= scfiguess=sad scflshift=off scfmaxit=50 scftype= scftol=8 scspe=1.d0 scsph=1.d0 scsps=1.2d0 scspt=0.33333333333333 scspv=1.d0 spairtol=1e-4 subminp=top symm= talg=occ temp=298.15 test=off theodore=off tlmo=0.999 tpao=0.94 tprint=off uncontract=off unit=angs usedisk=2 verbosity=2 wpairtol=0.100000000E-05 sed: 1: "pids": extra characters at the end of p command ************************ 2022-01-04 09:28:51 ************************* Executing integ... Allocation of 5000.0 Mbytes of memory... Number of atoms: 1 Charge: 0 Number of electrons: 35 Number of core electrons: 28 Spin multiplicity: 2 Cartesian coordinates [bohr] Atomic mass [AMU] Z 1 Br 0.00000000 0.00000000 -0.14273313 78.918336 35 This molecule is a spherical top. Rotational constants [cm-1]: Point group: Oh Computational point group: D2h Cartesian coordinates in standard orientation [bohr] 1 Br 0.00000000 0.00000000 0.00000000 Nuclear repulsion energy [au]: 0.000000000000 Basis set information: Maximum angular momentum: f Maximum number of contracted Gaussians: 7 Maximum number of primitive Gaussians: 21 Spherical harmonic GTOs are used. 1 Br aug-cc-pvtz [ 21s 14p 10d 2f | 7s 6p 4d 2f ] Total number of basis functions: 59 Generating atomic densities for the SCF calculation... sed: 1: "pids": extra characters at the end of p command sed: 1: "pids": extra characters at the end of p command sed: 1: "pids": extra characters at the end of p command CPU time [min]: 0.004 Wall time [min]: 0.023 Character table for point group D2h: E C2z C2y C2x i Qxy Qxz Qyz Ag 1 1 1 1 1 1 1 1 B1g 1 1 -1 -1 1 1 -1 -1 B2g 1 -1 1 -1 1 -1 1 -1 B3g 1 -1 -1 1 1 -1 -1 1 Au 1 1 1 1 -1 -1 -1 -1 B1u 1 1 -1 -1 -1 -1 1 1 B2u 1 -1 1 -1 -1 1 -1 1 B3u 1 -1 -1 1 -1 1 1 -1 Number of basis functions per irrep: Ag 15 B1g 4 B2g 4 B3g 4 Au 2 B1u 10 B2u 10 B3u 10 Calculation of overlap integrals... CPU time [min]: 0.005 Wall time [min]: 0.024 Calculation of the square root of the overlap matrix... Minimum eigenvalue of the overlap matrix: 0.386696E-02 CPU time [min]: 0.005 Wall time [min]: 0.024 Calculation of kinetic energy integrals... CPU time [min]: 0.005 Wall time [min]: 0.024 Calculation of nuclear attraction integrals... CPU time [min]: 0.005 Wall time [min]: 0.024 Calculation of prescreening integrals... CPU time [min]: 0.009 Wall time [min]: 0.028 Calculation of two-electron integrals... 3% done. 34% done. 100% done. CPU time [min]: 0.025 Wall time [min]: 0.044 sed: 1: "pids": extra characters at the end of p command ************************ 2022-01-04 09:28:54 ************************* Executing scf... Allocation of 5000.0 Mbytes of memory... ====================================================================== ITERATION STEP 1 CPU time [min]: 0.003 Wall time [min]: 0.003 RMS of alpha difference density: 0.02744684570438 RMS of beta difference density: 0.02919996045149 Gap [au]: 0.37748440 ALPHA OCC: 6 1 1 1 0 3 3 3 BETA OCC: 6 1 1 1 0 3 3 2 ***HARTREE-FOCK ENERGY IN STEP 1 IS -2572.3774287830256071 [AU] ====================================================================== ITERATION STEP 2 CPU time [min]: 0.004 Wall time [min]: 0.004 RMS of [F,P]: 0.01176896255293 RMS of alpha difference density: 0.00630791180765 RMS of beta difference density: 0.00572538784298 Gap [au]: 0.37776824 ALPHA OCC: 6 1 1 1 0 3 3 3 BETA OCC: 6 1 1 1 0 3 3 2 ***HARTREE-FOCK ENERGY IN STEP 2 IS -2572.4366624671220052 [AU] ====================================================================== ITERATION STEP 3 CPU time [min]: 0.004 Wall time [min]: 0.004 RMS of [F,P]: 0.00465159694027 RMS of alpha difference density: 0.00187221264911 RMS of beta difference density: 0.00176583060021 Gap [au]: 0.38232375 ALPHA OCC: 6 1 1 1 0 3 3 3 BETA OCC: 6 1 1 1 0 3 3 2 ***HARTREE-FOCK ENERGY IN STEP 3 IS -2572.4441329501337350 [AU] ====================================================================== ITERATION STEP 4 CPU time [min]: 0.005 Wall time [min]: 0.005 RMS of [F,P]: 0.00027066229389 RMS of alpha difference density: 0.00025804681400 RMS of beta difference density: 0.00020694481356 Gap [au]: 0.38462381 ALPHA OCC: 6 1 1 1 0 3 3 3 BETA OCC: 6 1 1 1 0 3 3 2 ***HARTREE-FOCK ENERGY IN STEP 4 IS -2572.4454704351592227 [AU] ====================================================================== ITERATION STEP 5 CPU time [min]: 0.005 Wall time [min]: 0.005 RMS of [F,P]: 0.00002602317097 RMS of alpha difference density: 0.00005139563363 RMS of beta difference density: 0.00002418894998 Gap [au]: 0.38471055 ALPHA OCC: 6 1 1 1 0 3 3 3 BETA OCC: 6 1 1 1 0 3 3 2 ***HARTREE-FOCK ENERGY IN STEP 5 IS -2572.4454982360512076 [AU] ====================================================================== ITERATION STEP 6 CPU time [min]: 0.005 Wall time [min]: 0.005 RMS of [F,P]: 0.00000492654998 RMS of alpha difference density: 0.00001078464620 RMS of beta difference density: 0.00000362331374 Gap [au]: 0.38471278 ALPHA OCC: 6 1 1 1 0 3 3 3 BETA OCC: 6 1 1 1 0 3 3 2 ***HARTREE-FOCK ENERGY IN STEP 6 IS -2572.4454983747928054 [AU] ====================================================================== ITERATION STEP 7 CPU time [min]: 0.006 Wall time [min]: 0.006 RMS of [F,P]: 0.00000097245159 RMS of alpha difference density: 0.00000163151237 RMS of beta difference density: 0.00000068831890 Gap [au]: 0.38471263 ALPHA OCC: 6 1 1 1 0 3 3 3 BETA OCC: 6 1 1 1 0 3 3 2 ***HARTREE-FOCK ENERGY IN STEP 7 IS -2572.4454983798959802 [AU] ====================================================================== ITERATION STEP 8 CPU time [min]: 0.006 Wall time [min]: 0.006 RMS of [F,P]: 0.00000014150292 RMS of alpha difference density: 0.00000007738374 RMS of beta difference density: 0.00000010542820 Gap [au]: 0.38471239 ALPHA OCC: 6 1 1 1 0 3 3 3 BETA OCC: 6 1 1 1 0 3 3 2 ***HARTREE-FOCK ENERGY IN STEP 8 IS -2572.4454983800410446 [AU] ====================================================================== ITERATION STEP 9 CPU time [min]: 0.007 Wall time [min]: 0.007 RMS of [F,P]: 0.00000001252413 RMS of alpha difference density: 0.00000001434940 RMS of beta difference density: 0.00000001716140 Gap [au]: 0.38471239 ALPHA OCC: 6 1 1 1 0 3 3 3 BETA OCC: 6 1 1 1 0 3 3 2 ***HARTREE-FOCK ENERGY IN STEP 9 IS -2572.4454983800428636 [AU] ====================================================================== ITERATION STEP 10 CPU time [min]: 0.007 Wall time [min]: 0.007 RMS of [F,P]: 0.00000000201500 RMS of alpha difference density: 0.00000000311622 RMS of beta difference density: 0.00000000357811 Gap [au]: 0.38471239 ALPHA OCC: 6 1 1 1 0 3 3 3 BETA OCC: 6 1 1 1 0 3 3 2 ***HARTREE-FOCK ENERGY IN STEP 10 IS -2572.4454983800433183 [AU] ====================================================================== ITERATION STEP 11 CPU time [min]: 0.008 Wall time [min]: 0.008 RMS of [F,P]: 0.00000000062369 RMS of alpha difference density: 0.00000000148250 RMS of beta difference density: 0.00000000144278 Gap [au]: 0.38471240 ALPHA OCC: 6 1 1 1 0 3 3 3 BETA OCC: 6 1 1 1 0 3 3 2 ***HARTREE-FOCK ENERGY IN STEP 11 IS -2572.4454983800424088 [AU] ====================================================================== ITERATION STEP 12 CPU time [min]: 0.008 Wall time [min]: 0.008 RMS of [F,P]: 0.00000000009205 RMS of alpha difference density: 0.00000000024797 RMS of beta difference density: 0.00000000032157 Gap [au]: 0.38471240 ALPHA OCC: 6 1 1 1 0 3 3 3 BETA OCC: 6 1 1 1 0 3 3 2 ***HARTREE-FOCK ENERGY IN STEP 12 IS -2572.4454983800433183 [AU] ====================================================================== SUCCESS... THE SCF ITERATION HAS CONVERGED! Ag B1g B2g B3g Au B1u B2u B3u FINAL ALPHA OCC: 6 1 1 1 0 3 3 3 FINAL BETA OCC: 6 1 1 1 0 3 3 2 ***FINAL HARTREE-FOCK ENERGY: -2572.4454983800433183 [AU] Expectation value of S^2: 0.7596 Average multiplicity: 2.0096 RETURNING FROM SCF ALGORITHM ====================================================================== sed: 1: "pids": extra characters at the end of p command ************************ 2022-01-04 09:28:55 ************************* Executing ovirt... ovirt, the routine of orbital optimization and integral transformation Tue Jan 4 09:28:55 EST 2022 Allocated memory: 5000 Mb UHF calculation! integral transformation: AOs --- MOs (alpha-alpha) # of basis functions, # of int. blocks 59 1 100 % second part 100 % integral transformation is completed! integral transformation: AOs ------ MOs (beta-beta) # of basis functions, # of int. blocks 59 1 100 % second part 100 % integral transformation is completed! integral transformation: AOs ----- MOs (alpha-beta) # of basis functions, # of int. blocks 59 1 integral transformation ======================================== Tue Jan 4 09:28:56 EST 2022 ovirt terminated normally sed: 1: "pids": extra characters at the end of p command ************************ 2022-01-04 09:28:56 ************************* Executing uccsd... Allocation of 5000.0 Mbytes of memory... CCSD(T) calculation. Minimal memory requirement for CCSD: 1.68 MB Disk space requirement for CCSD: 23.62 MB Minimal memory requirement for (T): 4.03 MB Disk space requirement for (T): 9.75 MB Reference energy [au]: -2572.445498380043 T1 contributions [au]: -0.000000000000 MP2 correlation energy [au]: -0.136263922515 Total MP2 energy [au]: -2572.581762302558 Starting CCSD iterations... Residual norm Correlation energy [au] ------------------------------------------------------------- Iteration 1 0.038011291736 -0.151441837833 Iteration 2 0.012070280849 -0.155612578869 Iteration 3 0.002753031118 -0.155815656344 Iteration 4 0.000605014146 -0.155808637756 Iteration 5 0.000198734456 -0.155803960256 Iteration 6 0.000065977131 -0.155804882110 Iteration 7 0.000018715041 -0.155805292710 Iteration 8 0.000005521165 -0.155805158201 CCSD iteration has converged in 8 steps. T1 contribution [au]: -0.000000000000 CCSD correlation energy [au]: -0.155805158201 Total CCSD energy [au]: -2572.601303538244 Alpha T1 diagnostic: 5.025E-03 D1 diagnostic: 7.813E-03 Beta T1 diagnostic: 1.310E-02 D1 diagnostic: 2.163E-02 CPU time [min]: 0.014 Wall time [min]: 0.014 Calculation of (T) correction... 1% done. 11% done. 22% done. 40% done. 65% done. 82% done. 100% done. (T) correlation energy [au]: -0.004995024318 CCSD(T) correlation energy [au]: -0.160800182519 Total CCSD(T) energy [au]: -2572.606298562563 CPU time [min]: 0.016 Wall time [min]: 0.016 sed: 1: "pids": extra characters at the end of p command ************************ 2022-01-04 09:28:57 ************************* Normal termination of mrcc. **********************************************************************