Primary working directories : /run/nvme/job_1693688/data/1693688/molpro.iYe6quHvGq Secondary working directories : /run/nvme/job_1693688/data/1693688/molpro.iYe6quHvGq Wavefunction directory : /scratch/project_2001251/molpro/ Main file repository : /run/nvme/job_1693688/data/1693688/ id : cs Nodes nprocs r05c61.bullx 6 Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7 default implementation of scratch files=sf Variables initialized (934), CPU time= 0.01 sec ***,O2 tests memory,100,m gthresh,energy=1.d-8 geometry={o1;o2,o1,r1} r1=2.2 set,spin=2 ! Triplet sigma- state basis=vtz rhf uccsd(t) method(1)=’UCCSD(T) MOLPRO’ e(1)=energy rccsd(t) method(2)=’RCCSD(T) MOLPRO’ e(2)=energy mrcc,method=ccsdt,dir=mrccdir method(3)=’CCSDT MRCC’ e(3)=energy mrcc,method=ccsdtq,restart=1,dir=mrccdir method(4)=’CCSDT MRCC’ e(4)=energy table,method,e Commands initialized (763), CPU time= 0.02 sec, 617 directives. Default parameters read. Elapsed time= 0.11 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, TTI GmbH Stuttgart, 2015 Version 2019.2 linked Sep 26 2019 14:26:04 ********************************************************************************************************************************** LABEL * O2 tests 64 bit mpp version DATE: 19-Mar-20 TIME: 14:52:37 ********************************************************************************************************************************** SHA1: be6ab392da7e353d2966a12a05a6c018082442e1 ********************************************************************************************************************************** THRESHOLDS: ZERO = 1.00D-12 ONEINT = 1.00D-12 TWOINT = 1.00D-11 PREFAC = 1.00D-14 XXXXXX = 1.00D-09 EORDER = 1.00D-04 ENERGY = 1.00D-08 ETEST = 0.00D+00 EDENS = 0.00D+00 THRDEDEF= 1.00D-06 GRADIENT= 1.00D-02 STEP = 1.00D-03 ORBITAL = 1.00D-05 CIVEC = 1.00D-05 COEFF = 1.00D-04 PRINTCI = 5.00D-02 PUNCHCI = 9.90D+01 OPTGRAD = 3.00D-04 OPTENERG= 1.00D-06 OPTSTEP = 3.00D-04 THRGRAD = 1.00D-10 COMPRESS= 1.00D-11 VARMIN = 1.00D-07 VARMAX = 1.00D-03 THRDOUB = 0.00D+00 THRDIV = 1.00D-05 THRRED = 1.00D-07 THRPSP = 1.00D+00 THRDC = 1.00D-10 THRCS = 1.00D-10 THRNRM = 1.00D-08 THREQ = 0.00D+00 THRDE = 1.00D+00 THRREF = 1.00D-05 SPARFAC = 1.00D+00 THRDLP = 1.00D-07 THRDIA = 1.00D-10 THRDLS = 1.00D-07 THRGPS = 0.00D+00 THRKEX = 0.00D+00 THRDIS = 2.00D-01 THRVAR = 1.00D-10 THRLOC = 1.00D-06 THRGAP = 1.00D-06 THRLOCT = -1.00D+00 THRGAPT = -1.00D+00 THRORB = 1.00D-06 THRMLTP = 0.00D+00 THRCPQCI= 1.00D-10 KEXTA = 0.00D+00 THRCOARS= 0.00D+00 SYMTOL = 1.00D-06 GRADTOL = 1.00D-06 THROVL = 1.00D-08 THRORTH = 1.00D-08 GRID = 1.00D-06 GRIDMAX = 1.00D-03 DTMAX = 0.00D+00 THROCCDE= 1.00D-01 THROCCDE= 1.00D-01 THRPRINT= 2.50D-01 SETTING R1 = 2.20000000 SETTING SPIN = 2.00000000 Variable memory set to 100000000 words, buffer space SETTING BASIS = VTZ Recomputing integrals since basis changed Using spherical harmonics Library entry O S cc-pVTZ selected for orbital group 1 Library entry O P cc-pVTZ selected for orbital group 1 Library entry O D cc-pVTZ selected for orbital group 1 Library entry O F cc-pVTZ selected for orbital group 1 PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Orientation using atomic masses Molecule type: Linear Symmetry elements: X,Y,Z Rotational constants: 46.6117986 46.6117986 0.0000000 GHz (calculated with average atomic masses) Point group D2h ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 O1 8.00 0.000000000 0.000000000 -1.100000000 2 O2 8.00 0.000000000 0.000000000 1.100000000 Bond lengths in Bohr (Angstrom) 1-2 2.200000000 ( 1.164189864) NUCLEAR CHARGE: 16 NUMBER OF PRIMITIVE AOS: 94 NUMBER OF SYMMETRY AOS: 84 NUMBER OF CONTRACTIONS: 60 ( 13Ag + 7B3u + 7B2u + 3B1g + 13B1u + 7B2g + 7B3g + 3Au ) NUMBER OF CORE ORBITALS: 2 ( 1Ag + 0B3u + 0B2u + 0B1g + 1B1u + 0B2g + 0B3g + 0Au ) NUMBER OF VALENCE ORBITALS: 8 ( 2Ag + 1B3u + 1B2u + 0B1g + 2B1u + 1B2g + 1B3g + 0Au ) NUCLEAR REPULSION ENERGY 29.09090909 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 2 1 2 1 2 EXTRA SYMMETRY OF AOS IN SYMMETRY 2: 1 1 1 1 1 1 2 EXTRA SYMMETRY OF AOS IN SYMMETRY 3: 1 1 1 1 1 1 2 EXTRA SYMMETRY OF AOS IN SYMMETRY 5: 1 1 1 1 1 1 1 1 2 1 2 1 2 EXTRA SYMMETRY OF AOS IN SYMMETRY 6: 1 1 1 1 1 1 2 EXTRA SYMMETRY OF AOS IN SYMMETRY 7: 1 1 1 1 1 1 2 Eigenvalues of metric 1 0.139E-01 0.478E-01 0.143E+00 0.314E+00 0.530E+00 0.535E+00 0.111E+01 0.116E+01 2 0.506E-01 0.452E+00 0.528E+00 0.103E+01 0.120E+01 0.188E+01 0.368E+01 3 0.506E-01 0.452E+00 0.528E+00 0.103E+01 0.120E+01 0.188E+01 0.368E+01 4 0.535E+00 0.116E+01 0.171E+01 5 0.343E-02 0.516E-02 0.495E-01 0.189E+00 0.391E+00 0.396E+00 0.521E+00 0.806E+00 6 0.398E-01 0.120E+00 0.243E+00 0.616E+00 0.968E+00 0.120E+01 0.200E+01 7 0.398E-01 0.120E+00 0.243E+00 0.616E+00 0.968E+00 0.120E+01 0.200E+01 8 0.396E+00 0.806E+00 0.140E+01 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 3.670 MB (compressed) written to integral file ( 96.1%) Node minimum: 0.262 MB, node maximum: 1.311 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 38478. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 38478 RECORD LENGTH: 524288 Memory used in sort: 0.60 MW SORT1 READ 450560. AND WROTE 31732. INTEGRALS IN 1 RECORDS. CPU TIME: 0.01 SEC, REAL TIME: 0.01 SEC SORT2 READ 192195. AND WROTE 230799. INTEGRALS IN 12 RECORDS. CPU TIME: 0.01 SEC, REAL TIME: 0.01 SEC Node minimum: 36012. Node maximum: 40221. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 29.98 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER PROGRAMS * TOTAL INT CPU TIMES * 0.39 0.23 REAL TIME * 0.54 SEC DISK USED * 30.27 MB (local), 208.65 MB (total) GA USED * 0.00 MB (max) 0.00 MB (current) ********************************************************************************************************************************** PROGRAM * RHF-SCF (OPEN SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 9+ 7- CONVERGENCE THRESHOLDS: 1.00E-06 (Density) 1.00E-09 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: -0.60 (CLOSED) -0.30 (OPEN) Orbital guess generated from atomic densities. Full valence occupancy: 3 1 1 0 3 1 1 0 Molecular orbital dump at record 2100.2 Initial alpha occupancy: 3 1 1 0 2 1 1 0 Initial beta occupancy: 3 1 1 0 2 0 0 0 Wave function symmetry: 4 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -149.62700281 167.150528 0.00000 0.00000 0.00000 0 start 2 0.000D+00 0.230D-01 -149.65713690 169.899447 0.00000 0.00000 0.00000 1 diag,B 3 0.188D-01 0.438D-02 -149.65796076 169.811769 0.00000 0.00000 0.00000 2 diag,B 4 0.407D-02 0.120D-02 -149.65811069 169.845863 0.00000 0.00000 0.00000 3 diag,B 5 0.201D-02 0.313D-03 -149.65812329 169.846309 0.00000 0.00000 0.00000 4 diag,B 6 0.728D-03 0.633D-04 -149.65812374 169.844745 0.00000 0.00000 0.00000 5 diag,B 7 0.134D-03 0.737D-05 -149.65812375 169.844506 0.00000 0.00000 0.00000 6 fixocc 8 0.165D-04 0.172D-05 -149.65812375 169.844495 0.00000 0.00000 0.00000 7 diag,B 9 0.452D-05 0.290D-06 -149.65812375 169.844499 0.00000 0.00000 0.00000 8 diag,B 10 0.815D-06 0.492D-07 -149.65812375 169.844500 0.00000 0.00000 0.00000 0 orth Final alpha occupancy: 3 1 1 0 2 1 1 0 Final beta occupancy: 3 1 1 0 2 0 0 0 !RHF STATE 1.4 Energy -149.658123746234 Nuclear energy 29.09090909 One-electron energy -263.67128262 Two-electron energy 84.92224979 Virial quotient -1.00058060 !RHF STATE 1.4 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 Orbital energies: 1.1 2.1 3.1 4.1 5.1 -20.720794 -1.688535 -0.745504 0.721044 0.870544 1.2 2.2 3.2 -0.722252 0.680217 1.560349 1.3 2.3 3.3 -0.722252 0.680217 1.560349 1.4 2.4 1.432901 4.954820 1.5 2.5 3.5 4.5 -20.719664 -1.082343 0.411266 0.775017 1.6 2.6 3.6 -0.512046 0.797398 2.481600 1.7 2.7 3.7 -0.512046 0.797398 2.481600 1.8 2.8 1.878834 6.220047 HOMO 1.6 -0.512046 = -13.9335eV LUMO 3.5 0.411266 = 11.1911eV LUMO-HOMO 0.923312 = 25.1246eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 29.98 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 4 2.77 700 1000 520 2100 GEOM BASIS MCVARS RHF PROGRAMS * TOTAL RHF-SCF INT CPU TIMES * 0.52 0.13 0.23 REAL TIME * 0.74 SEC DISK USED * 32.89 MB (local), 224.38 MB (total) SF USED * 0.00 MB GA USED * 0.00 MB (max) 0.00 MB (current) ********************************************************************************************************************************** PROGRAM * CCSD (Unrestricted open-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-08 CCSD(T) terms to be evaluated (factor= 1.000) Number of core orbitals: 2 ( 1 0 0 0 1 0 0 0 ) Number of closed-shell orbitals: 5 ( 2 1 1 0 1 0 0 0 ) Number of active orbitals: 2 ( 0 0 0 0 0 1 1 0 ) Number of external orbitals: 51 ( 10 6 6 3 11 6 6 3 ) Memory could be reduced to 0.38 Mwords without degradation in triples Number of N-1 electron functions: 12 Number of N-2 electron functions: 66 Number of singly external CSFs: 100 Number of doubly external CSFs: 18271 Total number of CSFs: 18371 Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.4) Integral transformation finished. Total CPU: 0.03 sec, npass= 1 Memory used: 0.14 MW Starting RMP2 calculation, locsing= 0 ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.11649103 -0.46107483 -150.11919858 -0.46107483 -0.00105520 0.31D-04 0.34D-03 1 1 0.04 2 1.11750639 -0.46221683 -150.12034057 -0.00114199 -0.00000437 0.15D-07 0.19D-05 2 2 0.04 3 1.11755693 -0.46224509 -150.12036884 -0.00002827 -0.00000003 0.55D-09 0.11D-07 3 3 0.04 4 1.11755725 -0.46224431 -150.12036805 0.00000079 -0.00000000 0.21D-11 0.67D-10 4 4 0.04 5 1.11755718 -0.46224425 -150.12036800 0.00000005 -0.00000000 0.60D-14 0.15D-12 5 5 0.04 6 1.11755717 -0.46224425 -150.12036800 0.00000000 -0.00000000 0.18D-16 0.27D-15 6 6 0.04 Norm of t1 vector: 0.08189544 S-energy: -0.01290551 T1 diagnostic: 0.00068408 Norm of t2 vector: 0.33294190 P-energy: -0.44933874 Alpha-Beta: -0.31847812 Alpha-Alpha: -0.06086374 Beta-Beta: -0.06999688 Spin contamination 0.00076343 Reference energy -149.658123746234 RHF-RMP2 correlation energy -0.462244252774 !RHF-RMP2 energy -150.120367999008 Starting UCCSD calculation ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.09978270 -0.43564587 -150.09376962 -0.43564587 -0.01474540 0.12D-02 0.27D-02 1 1 0.07 2 1.10734718 -0.44825188 -150.10637563 -0.01260601 -0.00083763 0.50D-04 0.21D-03 2 2 0.09 3 1.10888880 -0.44925726 -150.10738100 -0.00100538 -0.00004305 0.30D-05 0.12D-04 3 3 0.11 4 1.10946578 -0.44956328 -150.10768703 -0.00030603 -0.00000270 0.57D-07 0.88D-06 4 4 0.14 5 1.10955656 -0.44958298 -150.10770672 -0.00001969 -0.00000022 0.11D-07 0.73D-07 5 5 0.16 6 1.10957478 -0.44958549 -150.10770924 -0.00000252 -0.00000002 0.12D-08 0.48D-08 6 6 0.18 7 1.10957670 -0.44958605 -150.10770980 -0.00000056 -0.00000000 0.64D-10 0.45D-09 6 1 0.20 8 1.10957729 -0.44958583 -150.10770958 0.00000022 -0.00000000 0.42D-11 0.22D-10 6 2 0.22 9 1.10957746 -0.44958598 -150.10770973 -0.00000015 -0.00000000 0.86D-12 0.17D-11 6 3 0.25 10 1.10957745 -0.44958588 -150.10770963 0.00000010 -0.00000000 0.95D-13 0.18D-12 6 4 0.27 11 1.10957747 -0.44958591 -150.10770966 -0.00000003 -0.00000000 0.14D-13 0.14D-13 6 5 0.29 12 1.10957747 -0.44958590 -150.10770965 0.00000001 -0.00000000 0.60D-15 0.14D-14 6 6 0.31 Norm of t1 vector: 0.07827921 S-energy: -0.01140295 T1 diagnostic: 0.00584779 D1 diagnostic: 0.01178236 Norm of t2 vector: 0.32163618 P-energy: -0.43818295 Alpha-Beta: -0.32413232 Alpha-Alpha: -0.05495714 Beta-Beta: -0.05909350 Doubles amplitudes (print threshold = 0.500E-01): I J SYM. A SYM. B A B T(IJ, AB) [Beta-Beta] 4 3 6 7 1 1 0.09434131 4 3 7 6 1 1 -0.09434131 Spin contamination 0.00025683 Memory could be reduced to 0.43 Mwords without degradation in triples RESULTS ======= Reference energy -149.658123746234 UCCSD singles energy -0.011402951382 UCCSD pair energy -0.438182951407 UCCSD correlation energy -0.449585902789 Triples (T) contribution -0.017766986491 Total correlation energy -0.467352889280 RHF-UCCSD energy -150.107709649023 RHF-UCCSD[T] energy -150.125132945688 RHF-UCCSD-T energy -150.125106704784 !RHF-UCCSD(T) energy -150.125476635514 Program statistics: Available memory in ccsd: 99999535 Min. memory needed in ccsd: 65988 Max. memory used in ccsd: 86503 Max. memory used in cckext: 108146 (12 integral passes) Max. memory used in cckint: 138520 ( 1 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 29.98 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 4 2.77 700 1000 520 2100 GEOM BASIS MCVARS RHF PROGRAMS * TOTAL UCCSD(T) RHF-SCF INT CPU TIMES * 0.94 0.40 0.13 0.23 REAL TIME * 1.23 SEC DISK USED * 35.11 MB (local), 237.69 MB (total) SF USED * 5.63 MB GA USED * 0.00 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING E(1) = -150.12547664 AU PROGRAM * CCSD (Restricted open-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-08 CCSD(T) terms to be evaluated (factor= 1.000) Number of core orbitals: 2 ( 1 0 0 0 1 0 0 0 ) Number of closed-shell orbitals: 5 ( 2 1 1 0 1 0 0 0 ) Number of active orbitals: 2 ( 0 0 0 0 0 1 1 0 ) Number of external orbitals: 51 ( 10 6 6 3 11 6 6 3 ) Memory could be reduced to 0.40 Mwords without degradation in triples Number of N-1 electron functions: 12 Number of N-2 electron functions: 66 Number of singly external CSFs: 100 Number of doubly external CSFs: 18271 Total number of CSFs: 18371 Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.4) Integral transformation finished. Total CPU: 0.02 sec, npass= 1 Memory used: 0.14 MW Starting RMP2 calculation, locsing= 0 Wavefunction is spin-projected ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.11594537 -0.46077540 -150.11889915 -0.46077540 -0.00086965 0.15D-04 0.29D-03 1 1 0.04 2 1.11674666 -0.46170965 -150.11983340 -0.00093425 -0.00000252 0.29D-08 0.11D-05 2 2 0.04 3 1.11678012 -0.46172664 -150.11985039 -0.00001699 -0.00000001 0.65D-10 0.33D-08 3 3 0.04 4 1.11678023 -0.46172630 -150.11985005 0.00000034 -0.00000000 0.12D-12 0.67D-11 4 4 0.04 5 1.11678022 -0.46172629 -150.11985004 0.00000001 -0.00000000 0.86D-16 0.13D-13 5 5 0.04 Norm of t1 vector: 0.07094316 S-energy: -0.01137535 T1 diagnostic: 0.00056888 Norm of t2 vector: 0.33428624 P-energy: -0.45035094 Alpha-Beta: -0.31926944 Alpha-Alpha: -0.06111865 Beta-Beta: -0.06996285 Spin contamination 0.00000000 Reference energy -149.658123746234 RHF-RMP2 correlation energy -0.461726294512 !RHF-RMP2 energy -150.119850040745 (NB above energy spin projected) Starting RCCSD calculation ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.09977453 -0.43589185 -150.09401560 -0.43589185 -0.01367050 0.10D-02 0.26D-02 1 1 0.07 2 1.10668840 -0.44750078 -150.10562453 -0.01160893 -0.00071764 0.40D-04 0.18D-03 2 2 0.09 3 1.10807999 -0.44843481 -150.10655855 -0.00093403 -0.00003578 0.35D-05 0.90D-05 3 3 0.11 4 1.10858177 -0.44870586 -150.10682961 -0.00027105 -0.00000186 0.62D-07 0.57D-06 4 4 0.13 5 1.10865025 -0.44872013 -150.10684387 -0.00001426 -0.00000014 0.11D-07 0.43D-07 5 5 0.16 6 1.10866438 -0.44872155 -150.10684530 -0.00000143 -0.00000001 0.51D-09 0.29D-08 6 6 0.18 7 1.10866599 -0.44872186 -150.10684560 -0.00000030 -0.00000000 0.39D-10 0.26D-09 6 1 0.20 8 1.10866641 -0.44872151 -150.10684525 0.00000035 -0.00000000 0.22D-11 0.12D-10 6 2 0.22 9 1.10866654 -0.44872162 -150.10684536 -0.00000011 -0.00000000 0.24D-12 0.11D-11 6 3 0.25 10 1.10866653 -0.44872154 -150.10684529 0.00000008 -0.00000000 0.27D-13 0.11D-12 6 4 0.27 11 1.10866654 -0.44872156 -150.10684530 -0.00000002 -0.00000000 0.45D-14 0.84D-14 6 5 0.29 12 1.10866654 -0.44872155 -150.10684530 0.00000000 -0.00000000 0.20D-15 0.58D-15 6 6 0.31 Norm of t1 vector: 0.07474587 S-energy: -0.01089077 T1 diagnostic: 0.00591204 D1 diagnostic: 0.01193977 Norm of t2 vector: 0.32106011 P-energy: -0.43783078 Alpha-Beta: -0.32425224 Alpha-Alpha: -0.05391894 Beta-Beta: -0.05965960 Doubles amplitudes (print threshold = 0.500E-01): I J SYM. A SYM. B A B T(IJ, AB) [Beta-Beta] 4 3 6 7 1 1 0.09320462 4 3 7 6 1 1 -0.09320462 Spin contamination 0.00000000 Memory could be reduced to 0.43 Mwords without degradation in triples RESULTS ======= Reference energy -149.658123746234 RCCSD singles energy -0.010890771841 RCCSD pair energy -0.437830782866 RCCSD correlation energy -0.448721554706 Triples (T) contribution -0.018111419405 Total correlation energy -0.466832974111 RHF-RCCSD energy -150.106845300940 RHF-RCCSD[T] energy -150.124595605711 RHF-RCCSD-T energy -150.124556560669 !RHF-RCCSD(T) energy -150.124956720345 Program statistics: Available memory in ccsd: 99999532 Min. memory needed in ccsd: 65988 Max. memory used in ccsd: 86503 Max. memory used in cckext: 108146 (12 integral passes) Max. memory used in cckint: 138520 ( 1 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 29.98 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 4 2.77 700 1000 520 2100 GEOM BASIS MCVARS RHF PROGRAMS * TOTAL RCCSD(T) UCCSD(T) RHF-SCF INT CPU TIMES * 1.35 0.41 0.40 0.13 0.23 REAL TIME * 1.69 SEC DISK USED * 35.11 MB (local), 237.69 MB (total) SF USED * 5.63 MB GA USED * 0.00 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING E(2) = -150.12495672 AU PROGRAM * MRCC (General Multireference Coupled Cluster) Author: M. Kallay, 2000-2005 Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.4) Frozen orbitals: 2 ( 1 0 0 0 1 0 0 0) Active orbitals: 58 ( 12 7 7 3 12 7 7 3) Active electrons: 12 Spin quantum number: 1.0 Transformed integrals will be written to file mrccdir/mrcc_186410/fort.55 Load integrals 2.3 sec Transform integrals 2.4 sec MRCC Input: 3 0 0 0 1 0 0 4 0 0 1 0 1 0 0 8 0 0 0.000 0 800 ex.lev,nsing,ntrip, rest,method,dens,conver,symm, diag, CS ,spatial, HF, ndoub,nacto,nactv, tol, maxex, sacc, freq, dboc, mem 2 2 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 MRCC Input end MRCC now being run, temporary output in /run/nvme/job_1693688/data/1693688/molpro.iYe6quHvGq/mrccdir/mrcc_186410/mrcc.out ********************************************************************** 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 ************************ 2020-03-19 14:52:40 ************************* Executing minp... Reading input from MINP... Input file: Checking keyword combinations... Basis set is not specified! Fatal error in exec minp. ? Error ? Fatal error in exec minp. ? The problem occurs in MRCC