Primary working directories : /global/cscratch1/sd/aannabe Secondary working directories : /global/cscratch1/sd/aannabe Wavefunction directory : /global/homes/a/aannabe/wfu/ Main file repository : /global/cscratch1/sd/aannabe/ SHA1 : 2873118e99aab1bc19f5b6fc1784693c06d15c95 NAME : 2015.1.8 ARCHNAME : linux/x86_64 FC : /opt/cray/pe/craype/2.5.5/bin/ftn BLASLIB : -Wl,-_start-group /opt/intel/compilers_and_libraries_2016.3.210/linux/mkl/lib/intel64/libmkl_intel_ilp64.a /opt/intel/compilers_and_libraries_2016.3.210/linux/mkl/lib/intel64/libmkl_intel_thread.a /opt/intel/compilers_and_libraries_2016.3.210/linux/mkl/lib/intel64/libmkl_core.a -Wl,-_end-group id : lbl Nodes nprocs nid00026 1 Using customized tuning parameters: mindgm=8; mindgv=16; mindgc=4; mindgr=1; noblas=0; minvec=7 default implementation of scratch files=df ***,B memory,100,m gprint,basis,orbitals gexpec,ekin,pot angstrom geometry={ 1 ! Number of atoms B 0.0 0.0 0.0 } basis={ Including file /global/homes/a/aannabe/docs/totals/pps/B.pp Including file /global/homes/a/aannabe/docs/totals/basis/aug-cc-pVnZ/B_dz.basis } {uhf wf,3,2,1 occ,1,1,0,0,0,0,0,0 open,1.2 maxit,100 } scf(i)=energy {mrcc,method=CCSDT(Q),tol=1.e-3 maxit,100 core } Variables initialized (889), CPU time= 0.01 sec Commands initialized (702), CPU time= 0.01 sec, 572 directives. Default parameters read. Elapsed time= 0.13 sec Checking input... Passed *** PROGRAM SYSTEM MOLPRO *** Copyright, TTI GmbH Stuttgart, 2015 Version 2015.1 linked Sep 7 2016 23:09:38 ********************************************************************************************************************************** LABEL * B 64 bit serial version DATE: 18-Jun-18 TIME: 16:37:46 ********************************************************************************************************************************** SHA1: 2873118e99aab1bc19f5b6fc1784693c06d15c95 ********************************************************************************************************************************** ZUNIT=ANG eometry recognized as XYZ Variable memory set to 100000000 words, buffer space 230000 words SETTING BASIS = USERDEF Recomputing integrals since basis changed Using spherical harmonics 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: Atom Symmetry elements: X,Y,Z Rotational constants: 0.0000000 0.0000000 0.0000000 GHz (calculated with average atomic masses) Point group D2h ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 B 3.00 0.000000000 0.000000000 0.000000000 B CORE POTENTIAL p POTENTIAL POWERS 1 3 2 EXPONENTIALS 31.49298 22.56509 8.646690 COEFFICIENTS 3.000000 94.47895 -9.748000 s - p POTENTIAL POWERS 2 EXPONENTIALS 4.062460 COEFFICIENTS 20.74800 BASIS DATA Nr Sym Nuc Type Exponents Contraction coefficients 1.1 Ag 1 1s 11.760500 -0.003676 5.150520 0.025052 2.578276 -0.124923 1.290648 -0.066287 0.646080 0.100734 0.323418 0.337549 0.161898 0.430843 0.081044 0.248656 0.040569 0.031730 2.1 Ag 1 1s 0.082513 1.000000 3.1 Ag 1 1s 0.033005 1.000000 4.1 Ag 1 3d0 0.349879 1.000000 5.1 Ag 1 3d2+ 0.349879 1.000000 6.1 Ag 1 3d0 0.139952 1.000000 7.1 Ag 1 3d2+ 0.139952 1.000000 1.2 B3u 1 2px 7.470701 0.004740 3.735743 0.037601 1.868068 0.051060 0.934132 0.145659 0.467115 0.223793 0.233582 0.319947 0.116803 0.285019 0.058408 0.144881 0.029207 0.017696 2.2 B3u 1 2px 0.086803 1.000000 3.2 B3u 1 2px 0.034721 1.000000 1.3 B2u 1 2py 7.470701 0.004740 3.735743 0.037601 1.868068 0.051060 0.934132 0.145659 0.467115 0.223793 0.233582 0.319947 0.116803 0.285019 0.058408 0.144881 0.029207 0.017696 2.3 B2u 1 2py 0.086803 1.000000 3.3 B2u 1 2py 0.034721 1.000000 1.4 B1g 1 3d2- 0.349879 1.000000 2.4 B1g 1 3d2- 0.139952 1.000000 1.5 B1u 1 2pz 7.470701 0.004740 3.735743 0.037601 1.868068 0.051060 0.934132 0.145659 0.467115 0.223793 0.233582 0.319947 0.116803 0.285019 0.058408 0.144881 0.029207 0.017696 2.5 B1u 1 2pz 0.086803 1.000000 3.5 B1u 1 2pz 0.034721 1.000000 1.6 B2g 1 3d1+ 0.349879 1.000000 2.6 B2g 1 3d1+ 0.139952 1.000000 1.7 B3g 1 3d1- 0.349879 1.000000 2.7 B3g 1 3d1- 0.139952 1.000000 NUCLEAR CHARGE: 3 NUMBER OF PRIMITIVE AOS: 56 NUMBER OF SYMMETRY AOS: 54 NUMBER OF CONTRACTIONS: 22 ( 7Ag + 3B3u + 3B2u + 2B1g + 3B1u + 2B2g + 2B3g + 0Au ) NUMBER OF CORE ORBITALS: 0 ( 0Ag + 0B3u + 0B2u + 0B1g + 0B1u + 0B2g + 0B3g + 0Au ) NUMBER OF VALENCE ORBITALS: 4 ( 1Ag + 1B3u + 1B2u + 0B1g + 1B1u + 0B2g + 0B3g + 0Au ) NUCLEAR REPULSION ENERGY 0.00000000 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 2 3 2 3 Eigenvalues of metric 1 0.298E-01 0.299E+00 0.299E+00 0.324E+00 0.170E+01 0.170E+01 0.265E+01 2 0.105E+00 0.491E+00 0.240E+01 3 0.105E+00 0.491E+00 0.240E+01 4 0.299E+00 0.170E+01 5 0.105E+00 0.491E+00 0.240E+01 6 0.299E+00 0.170E+01 7 0.299E+00 0.170E+01 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 0.262 MB (compressed) written to integral file (100.0%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 5272. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 5272 RECORD LENGTH: 524288 Memory used in sort: 0.56 MW SORT1 READ 12220. AND WROTE 4734. INTEGRALS IN 1 RECORDS. CPU TIME: 0.00 SEC, REAL TIME: 0.01 SEC SORT2 READ 4734. AND WROTE 5272. INTEGRALS IN 1 RECORDS. CPU TIME: 0.00 SEC, REAL TIME: 0.01 SEC FILE SIZES: FILE 1: 19.3 MBYTE, FILE 4: 4.2 MBYTE, TOTAL: 23.6 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 OPERATOR EKIN FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 OPERATOR POT FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 19.11 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1420 1200 1210 1080 1600 1650 1300 1700 EKIN V ECP H0 H01 AOSYM SMH MOLCAS ERIS OPER PROGRAMS * TOTAL INT CPU TIMES * 0.18 0.10 REAL TIME * 0.72 SEC DISK USED * 23.83 MB ********************************************************************************************************************************** PROGRAM * UHF-SCF Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 2+ 1- SPACE SYMMETRY=2 SPIN SYMMETRY: Doublet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-07 (Energy) MAX. NUMBER OF ITERATIONS: 100 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.20 (ALPHA) 0.20 (BETA) Singly occupied orbitals: 1.2 Atom=B basis=ECP2MWB_GUESS lmin=0 lmax=1 Orbital guess generated from atomic densities. Full valence occupancy: 1 1 1 0 1 0 0 0 Molecular orbital dump at record 2200.2 Initial alpha occupation 1 1 0 0 0 0 0 Initial beta occupation 1 0 0 0 0 0 0 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS 1 0.000D+00 0.000D+00 -2.51472753 2.221818 0.00000 0.00000 0.00000 0 2 0.431D-01 0.127D-01 -2.52986128 2.321108 0.00000 0.00000 0.00000 1 3 0.332D-01 0.814D-02 -2.53984765 2.423751 0.00000 0.00000 0.00000 2 4 0.337D-01 0.359D-02 -2.54296345 2.465028 0.00000 0.00000 0.00000 3 5 0.447D-02 0.719D-03 -2.54310580 2.465215 0.00000 0.00000 0.00000 4 6 0.226D-02 0.244D-03 -2.54312349 2.467511 0.00000 0.00000 0.00000 5 7 0.319D-03 0.642D-04 -2.54312449 2.466983 0.00000 0.00000 0.00000 6 8 0.163D-03 0.159D-04 -2.54312453 2.466931 0.00000 0.00000 0.00000 6 9 0.479D-04 0.465D-05 -2.54312453 2.466948 0.00000 0.00000 0.00000 6 10 0.475D-05 0.377D-06 -2.54312453 2.466948 0.00000 0.00000 0.00000 6 11 0.446D-06 0.108D-06 -2.54312453 2.466948 0.00000 0.00000 0.00000 5 Final alpha occupancy: 1 1 0 0 0 0 0 Final beta occupancy: 1 0 0 0 0 0 0 !UHF STATE 1.2 Energy -2.543124534893 Nuclear energy 0.00000000 One-electron energy -3.77659838 Two-electron energy 1.23347384 Virial quotient -1.92011365 !UHF STATE 1.2 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !UHF expec <1.2|EKIN|1.2> 1.324465627962 !UHF expec <1.2|POT|1.2> -1.842519062718 ELECTRON ORBITALS FOR POSITIVE SPIN =================================== Orb Occ Energy Couls-En Coefficients 1 1s 1 1s 1 1s 1 3d0 1 3d2+ 1 3d0 1 3d2+ 1.1 + -0.5458 -1.8915 1.028658 -0.024736 -0.010862 -0.017066 0.029559 -0.012044 0.020861 1 2px 1 2px 1 2px 1.2 + -0.3201 -1.4161 1.008850 -0.006308 -0.007452 ELECTRON ORBITALS FOR NEGATIVE SPIN =================================== Orb Occ Energy Couls-En Coefficients 1 1s 1 1s 1 1s 1 3d0 1 3d2+ 1 3d0 1 3d2+ 1.1 - -0.4437 -1.7787 0.964202 0.026082 0.015503 0.015679 -0.027157 0.007614 -0.013188 HOMO 1.2 -0.320128 = -8.7111eV LUMO 1.3 0.030551 = 0.8313eV LUMO-HOMO 0.350679 = 9.5425eV EXPECTATION VALUE OF S**2: 0.76078336 Occupation number threshold for canonical orbitals: 1.999000 (occupied), 0.001000 (virtual) Number of pseudo-canonical orbitals per symmetry: 0 0 0 0 0 0 0 Number of active natural orbitals per symmetry: 2 1 0 0 0 0 0 NATURAL CHARGE ORBITALS ======================= Orb Occ Energy Coefficients 1 1s 1 1s 1 1s 1 3d0 1 3d2+ 1 3d0 1 3d2+ 1.1 1.99459 -0.491712 0.997780 0.000674 0.002324 -0.000694 0.001203 -0.002218 0.003842 1 2px 1 2px 1 2px 1.2 1.00000 -0.085745 1.008850 -0.006308 -0.007452 Natural orbitals saved to record 2200.2 (Orbital set 3) Orbital spaces for UNO-CAS (Min. occupation: 0.020 Max. occupation: 1.980): Closed: 1 0 0 0 0 0 0 Active: 0 1 0 0 0 0 0 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 19.11 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1420 1200 1210 1080 1600 1650 1300 1700 EKIN V ECP H0 H01 AOSYM SMH MOLCAS ERIS OPER 2 4 2.75 700 1000 520 2200 GEOM BASIS MCVARS UHF PROGRAMS * TOTAL UHF INT CPU TIMES * 0.22 0.04 0.10 REAL TIME * 0.88 SEC DISK USED * 23.83 MB ********************************************************************************************************************************** SETTING SCF(I) = -2.54312453 AU PROGRAM * MRCC (General Multireference Coupled Cluster) Author: M. Kallay, 2000-2005 *** Initialisation *** 0 Spin projections Molecular orbitals read from record 2200.2 Type=UHF/ALPHA (state 1.2) Molecular orbitals read from record 2200.2 Type=UHF/BETA (state 1.2) Frozen orbitals: 0 ( 0 0 0 0 0 0 0 0) Active orbitals: 22 ( 7 3 3 2 3 2 2 0) Active electrons: 3 Spin quantum number: 0.5 Transformed integrals will be written to file mrcc_28483/fort.55 Load integrals 0.2 sec Transform integrals 0.2 sec Storage for integrals: 28961 Remaining memory: 99969003 Core energy: 0.00000000 MRCC Input: 4 0 0 0 3 0 0 2 0 0 0 1 1 0 0 3 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 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 MRCC Input end Variable memory released MRCC now being run, temporary output in /global/cscratch1/sd/aannabe/mrcc_28483/mrcc.out ********************************************************************** MRCC program system ********************************************************************** Written by Mihaly Kallay, Zoltan Rolik, Jozsef Csontos, Peter Nagy, Gyula Samu, David Mester, Jozsef Csoka, Bernat Szabo, Istvan Ladjanszki, Lorant Szegedy, Bence Ladoczki, Klara Petrov, Mate Farkas, Pal D. Mezei, and Bence Hegely 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: May 23, 2018 ************************ 2018-06-18 16:37:48 ************************* Executing goldstone... Generation of CC equations in terms of H and T... Generation of antisymmetrized Goldstone diagrams... Number of diagrams in T^1 equations: 15 Number of diagrams in T^2 equations: 33 Number of diagrams in T^3 equations: 2 Translation of diagrams to factorized equations... Optimizing intermediate calculation... Number of floating-point operations per iteration step: 2.2632E+05 Probable CPU time per iteration step (hours): 0.00 Required memory (Mbytes): 23.4 Number of intermediates: 48 Number of intermediates to be stored: 20 Length of intermediate file (Mbytes): 0.4 ************************ 2018-06-18 16:37:48 ************************* Executing xmrcc... ********************************************************************** CC(2)(3) calculation Allocation of 100.0 Mbytes of memory... Number of spinorbitals: 44 Number of alpha electrons: 2 Number of beta electrons: 1 Spin multiplicity: 2 z-component of spin: 0.5 Spatial symmetry: 2 Convergence criterion: 1.0E-03 Construction of occupation graphs... Number of 0 -fold excitations: 1 Number of 1 -fold excitations: 14 Number of 2 -fold excitations: 150 Total number of configurations: 165 Calculation of coupling coefficients... Length of intermediate file (Mbytes): 0.5 ====================================================================== Spin case 1 Alpha: 2 Beta: 1 Number of excitations: 495 Number of 3 -fold excitations: 495 Memory requirements /Mbyte/: Minimal Optimal Real*8: 6.0030 6.0030 Integer: 3.4079 Total: 9.4109 9.4109 ************************ 2018-06-18 16:37:48 ************************* Executing mrcc... ********************************************************************** CCSDT(T) calculation OpenMP parallel version is running. Number of CPUs: 1 Allocation of 6.0 Mbytes of memory... Number of spinorbitals: 44 Number of alpha electrons: 2 Number of beta electrons: 1 Spin multiplicity: 2 z-component of spin: 0.5 Spatial symmetry: 2 Convergence criterion: 1.0E-03 Construction of occupation graphs... Number of 0-fold excitations: 1 Number of 1-fold excitations: 14 Number of 2-fold excitations: 150 Total number of determinants: 165 Calculation of coupling coefficients... Initial cluster amplitudes are generated. Length of intermediate file (Mbytes): 0.5 Reading integral list from unit 55... Sorting integrals... Sorting integrals... Sorting integrals... Sorting integrals... Energy of reference determinant [au]: -2.543124534893 Calculation of MP denominators... Starting CC iteration... ====================================================================== Norm of residual vector: 0.25305442 CPU time [min]: 0.001 Wall time [min]: 0.002 Iteration 1 CC energy: -2.58093255 Energy decrease: 0.03780801 ====================================================================== Norm of residual vector: 0.09108393 CPU time [min]: 0.001 Wall time [min]: 0.002 Iteration 2 CC energy: -2.60090374 Energy decrease: 0.01997119 ====================================================================== Norm of residual vector: 0.02617628 CPU time [min]: 0.002 Wall time [min]: 0.003 Iteration 3 CC energy: -2.60360802 Energy decrease: 0.00270429 ====================================================================== Norm of residual vector: 0.00518655 CPU time [min]: 0.002 Wall time [min]: 0.003 Iteration 4 CC energy: -2.60457223 Energy decrease: 0.00096421 ====================================================================== Norm of residual vector: 0.00127030 CPU time [min]: 0.002 Wall time [min]: 0.003 Iteration 5 CC energy: -2.60426293 Energy decrease: 0.00030930 ====================================================================== Norm of residual vector: 0.00034217 CPU time [min]: 0.003 Wall time [min]: 0.004 Iteration 6 CC energy: -2.60430750 Energy decrease: 0.00004457 ====================================================================== Iteration has converged in 6 steps. Final results: Total CCSDT energy [au]: -2.604307500168 Total MP2 energy [au]: -2.580932549423 Perturbative corrections are calculated... ====================================================================== Spin case 1 Alpha: 2 Beta: 1 Number of excitations: 495 CPU time [min]: 0.003 Wall time [min]: 0.004 ====================================================================== Number of 3-fold excitations: 495 CPU time [min]: 0.003 Wall time [min]: 0.004 Total CCSD[T] energy [au]: -2.605231912608 Total CCSD(T) energy [au]: -2.605214174721 ************************ 2018-06-18 16:37:49 ************************* Normal termination of mrcc. ********************************************************************** !CCSDT STATE 1.2 Energy -2.604307500168 !MP2 STATE 1.2 Energy -2.580932549423 !CCSD[T] STATE 1.2 Energy -2.605231912608 !CCSD(T) STATE 1.2 Energy -2.605214174721 CPU-time for MRCC: 0.2 sec Elapsed-time for MRCC: 1.6 sec Variable memory set to 100000000 words, buffer space 230000 words ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 19.11 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1420 1200 1210 1080 1600 1650 1300 1700 EKIN V ECP H0 H01 AOSYM SMH MOLCAS ERIS OPER 2 4 2.75 700 1000 520 2200 GEOM BASIS MCVARS UHF PROGRAMS * TOTAL MRCC UHF INT CPU TIMES * 0.46 0.24 0.04 0.10 REAL TIME * 2.92 SEC DISK USED * 23.83 MB ********************************************************************************************************************************** CCSD(T)/USERDEF energy= -2.605214174721 CCSD(T) UHF-SCF -2.60521417 -2.54312453 **********************************************************************************************************************************