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=CC(3)(4),tol=1.e-3 maxit,100 core } Variables initialized (889), CPU time= 0.00 sec Commands initialized (702), CPU time= 0.01 sec, 572 directives. Default parameters read. Elapsed time= 0.11 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: 16:35:51 ********************************************************************************************************************************** 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 * 0.16 0.08 REAL TIME * 1.17 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 * 0.20 0.03 0.08 REAL TIME * 1.30 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_28286/fort.55 Load integrals 0.2 sec Transform integrals 0.2 sec Storage for integrals: 28961 Remaining memory: 99969003 Core energy: 0.00000000 method=CC(3)(4) ? Error ? Unknown method for mrcc ? The problem occurs in mrcc