--invoking executable-- /home/CEISAM/blondel-a/soft/cfour2.1/cfour2.1-serial-mkl/bin/xjoda ************************************************************************* <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> <<< CCC CCC ||| CCC CCC >>> <<< CCC CCC ||| CCC CCC >>> <<< CCC CCC ||| CCC CCC >>> <<< CCC CCC ||| CCC CCC >>> <<< CCC CCC ||| CCC CCC >>> <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> ************************************************************************* **************************************************************** * CFOUR Coupled-Cluster techniques for Computational Chemistry * **************************************************************** Department of Chemistry Institut fuer Physikalische Chemie University of Florida Universitaet Mainz Gainesville, FL 32611, USA D-55099 Mainz, Germany Department of Chemistry Fakultaet fuer Chemie und Biowiss. Johns Hopkins University Karlsruher Institut fuer Technologie Baltimore, MD 21218, USA D-76131 Karlsruhe, Germany Department of Chemistry Department of Physical Chemistry Southern Methodist University Eotvos Lorand University Dallas, TX 75275, USA H-1053 Budapest, Hungary Version 2.1 nazare074.cluster Thu Oct 15 11:17:32 CEST 2020 integer*8 version is running ******************************************************************************** * Input from ZMAT file * ******************************************************************************** Ketene -GS C 0.00000000 2.06365826 -0.60051250 C 0.00000000 -2.06365826 -0.60051250 C 0.00000000 1.35348578 1.86336416 C 0.00000000 -1.35348578 1.86336416 O 0.00000000 0.00000000 -2.13945332 H 0.00000000 3.86337287 -1.53765695 H 0.00000000 -3.86337287 -1.53765695 H 0.00000000 2.59168789 3.47168051 H 0.00000000 -2.59168789 3.47168051 *CFOUR(COORD=CARTESIAN,UNITS=BOHR MEMORY=100,MEM_UNIT=GB,CC_PROG=NCC FROZEN_CORE=1 CALC=CCSDT,BASIS=PVDZ SCF_CONV=9,CC_CONV=7,ESTATE_MAXCYC=80) ******************************************************************************** ------------------------------------------------------------------- CFOUR Control Parameters ------------------------------------------------------------------- External Internal Value Units Name Name ------------------------------------------------------------------- ABCDTYPE IABCDT STANDARD [ 0] *** ANHARMONIC IANHAR OFF [ 0] *** ANH_ALGORIT IANALG STANDARD [ 0] *** ANH_DERIVAT IANDER SECOND [ 1] *** ANH_MODE ANHMOD VIBRATION [ 0] *** ANH_STEPSIZ ICUBST 50000 x 10-6 ANH_SYMMETR IANHSM ABELIAN [ 0] *** AO_LADDERS IAOLAD SINGLEPASS [ 1] *** AV_SCF IAVSCF OFF [ 0] *** BASIS IBASIS PVDZ [ 13] *** BOTHVECTORS BOTHVC OFF [ 0] *** BOX_POTENT IPIAB OFF [ 0] *** BREIT IBREIT OFF [ 0] *** BRUCK_CONV IBRTOL 10D- 4 *** BRUECKNER IBRKNR OFF [ 0] *** BUFFERSIZE IBUFFS 4096 *** CACHE_RECS ICHREC 10 *** CALCLEVEL ICLLVL CCSDT [ 18] *** CCORBOPT ICCORB OFF [ 0] x 0.01 CC_CONV ICCCNV 10D- 7 *** CC_EXPORDER ICCEOR 5 *** CC_EXTRAPOL ICCEXT DIIS [ 1] *** CC_GUESS ICCGES MP2 [ 0] *** CC_MAXCYC ICCCYC 100 cycles CC_PROGRAM ICCPRO NCC [ 5] *** CHARGE ICHRGE 0 *** CHOLESKY ICHOLE OFF [ 0] *** CIS_CONV ICISTL 5 *** COMM_SIZE IPSIZE *** *** CONSTANT ICONST OLD [ 1] *** CONTINUUM ICONTU NONE [ 0] *** CONTRACTION ICNTYP GENERAL [ 1] *** COORDINATES ICOORD CARTESIAN [ 1] *** CPHF_CONVER ICPHFT 10D- 16 *** CPHF_MAXCYC ICPHFC 64 cycles CUBIC ICUBIC OFF [ 0] *** CURVILINEAR ICURVY OFF [ 0] *** DBOC IDBOC OFF [ 0] *** DCT IDCT OFF [ 0] *** DERIV_LEV IDRLVL ZERO [ 0] *** DEVMEM_SIZE IDVMEM ********* MByte DIAG_MRCC IEOMST 10D- 0 *** DIFF_TYPE IDIFTY RELAXED [ 0] *** DIRECT IDIRCT OFF [ 0] *** DROPMO IDRPMO NONE ECP IECP OFF [ 0] *** EIGENVECTOR IVEC 1 *** EL_ANHARM IELANH OFF [ 0] *** EOMFOLLOW IEOMSR ENERGY [ 0] *** EOMIP IEOMIP OFF [ 0] *** EOMLEVEL HBARFM SAME [ 0] *** EOM_MRCC IMRCCE NEW [ 1] *** EOM_NONIT EOMNON OFF [ 0] *** EOM_NSING IEOMSI 10D- 0 *** EOM_NSTATES IMRCCD DAVIDSON [ 0] *** EOM_NTRIP IEOMTR 10D- 0 *** EOM_ORDER IEXORD ENERGY [ 0] *** EOM_PROPSTA IEOMST 0 *** ESTATE_CONV IEXTOL 10D- 5 *** ESTATE_DIAG IEXDIG ITERATIVE [ 0] *** ESTATE_LOCK IESLOC ON [ 1] *** ESTATE_MAXC IEXMXC 80 *** ESTATE_PROP IEXPRP OFF [ 0] *** EVAL_HESS IRECAL 0 # of cyc. EXCITATION IEXCIT 0 *** EXCITE IEXCIT NONE [ 0] *** EXTERN_POT IEXPOT OFF [ 0] *** FCGRADNEW IFCGNW OFF [ 0] *** FC_FIELD IFINFC 0 x 10-6 FD_CALTYPE IFDCAL GRADONLY [ 0] *** FD_PROJECT IFDPRJ OFF [ 1] *** FD_STEPSIZE IDISFD 0 10-4 bohr FD_USEGROUP IFDGRP FULL [ 0] *** FILE_RECSIZ IFLREC 4096 words FINITE_PERT IFIPER 0 x 10-6 FIXGEOM IFIXGM OFF [ 0] *** FOCK IFOCK AO [ 1] *** FREQ_ALGORI IVIALG STANDARD [ 0] *** FROZEN_CORE IFROCO ON [ 1] *** GAMMA_ABCD IGABCD STORE [ 0] *** GAMMA_ABCI IGABCI STORE [ 0] *** GENBAS_1 IGNBS1 0 *** GENBAS_2 IGNBS2 0 *** GENBAS_3 IGNBS3 0 *** GENBAS_4 IGNBS4 0 *** GEO_CONV ICONTL 5 H/bohr GEO_MAXCYC IOPTCY 50 *** GEO_MAXSTEP IMXSTP 300 millibohr GEO_METHOD INR SINGLE_POINT[ 5] *** GIAO IGIAO OFF [ 1] *** GIMIC IGIMIC OFF [ 0] *** GRID IGRID OFF [ 0] *** GRID_ALGO IGALGO SERIAL [ 0] *** GUESS IGUESS MOREAD [ 0] *** HBAR IHBAR OFF [ 0] *** HESS_TYPE IHESTP SCF [ 0] *** HF2_FILE IHF2Fl USE [ 1] *** HFSTABILITY ISTABL OFF [ 0] *** INCORE INCORE OFF [ 0] *** INPUT_MRCC IMRCC ON [ 1] *** INTEGRALS INTTYP VMOL [ 1] *** JODA_PRINT IJPRNT 0 *** KEYWORD_OUT IDMPKW NO [ 0] *** LINDEP_TOL ILINDP 8 *** LINEQ_CONV IZTACN 10D- 7 cycles LINEQ_EXPOR ILMAXD 5 *** LINEQ_MAXCY ILMAXC 100 *** LINEQ_TYPE ILTYPE DIIS [ 1] *** LOCK_ORBOCC ILOCOC OFF [ 0] *** MEMORY_SIZE IMEMSZ ********* words MEM_UNIT IMEMU GB [ 3] *** MRCC IMRCCC OFF [ 0] *** MULTIPLICTY IMULTP 1 *** NACOUPLING IVCOUP OFF [ 0] *** NEGEVAL IDIE ABORT [ 0] *** NEWNORM INEWNO OFF [ 0] *** NON-HF INONHF OFF [ 0] *** NTOP_TAMP ITOPT2 15 *** NUC_MODEL INUCMO POINT [ 0] *** OCCUPATION IOCCU ESTIMATED BY SCF OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** OPTVIB IOPTVB OFF [ 0] *** ORBITALS IORBTP STANDARD [ 0] *** PARALLEL IPARAL ON [ 1] *** PARA_INT IPINTS ON [ 1] *** PARA_PRINT IPPRIN 0 *** PERT_ORB IPTORB STANDARD [ 0] *** POINTS IGRDFD 0 *** PRINT IPRNT 0 *** PROPS IPROPS OFF [ 0] *** PROP_INTEGR IINTYP INTERNAL [ 0] *** PSI IPSI OFF [ 0] *** QC_ALG IQCALG FLM [ 0] *** QC_LINALG IQCLIN TRIDIAG [ 2] *** QC_MAXCYC IQCMAX 10D-100 cycles QC_MAXSCFCY IQCMSC 10D- 15 cycles QC_RTRUST IQCRTR 10D- 0 x 10-3 QC_SKIPSCF IQCSKI OFF [ 0] *** QC_START IQCSTA 10D- 1 *** QRHFGUESS IQGUES OFF [ 0] *** QUARTIC IQUART OFF [ 0] *** RAMAN_INT IRAMIN OFF [ 0] *** RAMAN_ORB IRAMRE UNRELAXED [ 0] *** RDO IRDOFM OFF [ 0] *** REDUCE_REPR REDREP Ir [ 0] *** REFERENCE IREFNC RHF [ 0] *** RELATIVIST IRELAT OFF [ 0] *** RELAX_DENS IRDENS OFF [ 0] *** RESET_FLAGS IRESET OFF [ 0] *** RESTART_CC ICCRES OFF [ 0] *** ROT_EVEC ROTVEC 0 *** SAVE_INTS ISVINT OFF [ 0] *** SCALE_ON ISTCRT 0 *** SCF_CONV ISCFCV 10D- 9 *** SCF_DAMPING IDAMP 0 x 10-3 SCF_EXPORDE IRPPOR 6 *** SCF_EXPSTAR IRPPLS 8 *** SCF_EXTRAPO IRPP ON [ 1] *** SCF_MAXCYC ISCFCY 150 cycles SCF_NOSTOP ISCFST OFF [ 0] *** SCF_PRINT ISCFPR 0 *** SCF_PROG ISCFPR SCF [ 0] *** SD_FIELD IFINSD 0 x 10-6 SOPERT IPERSO OFF [ 0] *** SPHERICAL IDFGHI ON [ 1] *** SPINORBIT ISOCAL OFF [ 0] *** SPINROTATIO ISRCON OFF [ 0] *** SPIN_FLIP ISPFLP OFF [ 0] *** SPIN_ORBIT ISPORB OFF [ 0] *** SPIN_SCAL ISCSMP OFF [ 0] *** STEEPSCALE ISTPSC 1000 x 10-3 SUBGROUP ISUBGP DEFAULT [ 0] *** SUBGRPAXIS ISBXYZ X [ 0] *** SYMMETRY ISYM ON [ 0] *** SYM_CHECK ISYMCK OVERRIDE [ 1] *** T3_EXTRAPOL IT3EXT OFF [ 0] *** T4_EXTRAPOL IT4EXP OFF [ 0] *** TAMP_SUM IEVERY 5 *** TESTSUITE ITESTS OFF [ 0] *** THERMOCH ITHERM OFF [ 0] *** TOL_CHOLESK ITOLCH 10D- 4 *** TRANGRAD IRESRM OFF [ 0] *** TRANS_INV ITRAIN USE [ 0] *** TREAT_PERT ITREAT SIMULTANEOUS[ 0] *** TRIP_ALGORI ITRALG NORMAL [ 0] *** UIJ_THRESHO IUIJTH 1 *** UNITS IUNITS BOHR [ 1] *** UNOS IUNOS OFF [ 0] *** UPDATE_HESS IHUPDT ON [ 1] *** VIBPHASE ISETPH STANDARD [ 0] *** VIBRATION IVIB NO [ 0] *** VIB_ALGORIT IGEALG STANDARD [ 0] *** VNATORB IVNORB OFF [ 0] *** VTRAN IVTRAN FULL/PARTIAL[ 0] *** XFIELD IXEFLD 0 x 10-6 XFORM_TOL IXFTOL 10D- 11 *** YFIELD IYEFLD 0 x 10-6 ZFIELD IZEFLD 0 x 10-6 ZSCALE_EXP IZEXPS OFF [ 0] *** ------------------------------------------------------------------- @GETXYZ-I, 9 atoms read from ZMAT. Rotational constants (in cm-1): 0.1567470279 0.3098953647 0.3171773090 Rotational constants (in MHz): 4699.1583347524 9290.4306132155 9508.7378403410 ******************************************************************************** The full molecular point group is C2v . The largest Abelian subgroup of the full molecular point group is C2v . The computational point group is C2v . ******************************************************************************** ---------------------------------------------------------------- Coordinates used in calculation (QCOMP) ---------------------------------------------------------------- Z-matrix Atomic Coordinates (in bohr) Symbol Number X Y Z ---------------------------------------------------------------- C 6 0.00000000 -2.06365826 0.60031230 C 6 0.00000000 2.06365826 0.60031230 C 6 0.00000000 -1.35348578 -1.86356436 C 6 0.00000000 1.35348578 -1.86356436 O 8 0.00000000 0.00000000 2.13925312 H 1 0.00000000 -3.86337287 1.53745675 H 1 0.00000000 3.86337287 1.53745675 H 1 0.00000000 -2.59168789 -3.47188071 H 1 0.00000000 2.59168789 -3.47188071 ---------------------------------------------------------------- Interatomic distance matrix (Angstroms) C C C C O [ 1] [ 2] [ 3] [ 4] [ 5] C [ 1] 0.00000 C [ 2] 2.18408 0.00000 C [ 3] 1.35691 2.22931 0.00000 C [ 4] 2.22931 1.35691 1.43247 0.00000 O [ 5] 1.36226 1.36226 2.23601 2.23601 0.00000 H [ 6] 1.07375 3.17541 2.23677 3.29549 2.06906 H [ 7] 3.17541 1.07375 3.29549 2.23677 2.06906 H [ 8] 2.17295 3.27299 1.07409 2.25451 3.27071 H [ 9] 3.27299 2.17295 2.25451 1.07409 3.27071 H H H H [ 6] [ 7] [ 8] [ 9] H [ 6] 0.00000 H [ 7] 4.08882 0.00000 H [ 8] 2.73491 4.32378 0.00000 H [ 9] 4.32378 2.73491 2.74292 0.00000 rotcon2 Rotational constants (in cm-1): 0.1567470279 0.3098953647 0.3171773090 Rotational constants (in MHz): 4699.1583347524 9290.4306132155 9508.7378403410 There are 5 frozen-core orbitals. There are 90 basis functions. @GEOPT-W, Archive file not created for single-point calculation. @CHECKOUT-I, Total execution time (CPU/WALL): 0.12/ 1.31 seconds. --executable xjoda finished with status 0 in 1.79 seconds (walltime). --invoking executable-- /home/CEISAM/blondel-a/soft/cfour2.1/cfour2.1-serial-mkl/bin/xvmol SERIAL VERSION OF MOLECULE STARTED ******************************************************************************** INPUT FROM MOL FILE ******************************************************************************** INTGRL 1 0 1 0 0 0 0 0 0 *** CFOUR Program System (Release V0.1) *** Ketene -GS 5 2 X Y 0.10E-08 0 0 9999.00 3.00 6.00000000 1 3 1 1 1 C #1 0.000000000000000 -2.063658260000000 0.600312302999175 9 3 6665.00000000000 6.920000000000000E-004 -1.460000000000000E-004 0.000000000000000E+000 1000.00000000000 5.329000000000000E-003 -1.154000000000000E-003 0.000000000000000E+000 228.000000000000 2.707700000000000E-002 -5.725000000000000E-003 0.000000000000000E+000 64.7100000000000 0.101718000000000 -2.331200000000000E-002 0.000000000000000E+000 21.0600000000000 0.274740000000000 -6.395500000000000E-002 0.000000000000000E+000 7.49500000000000 0.448564000000000 -0.149981000000000 0.000000000000000E+000 2.79700000000000 0.285074000000000 -0.127262000000000 0.000000000000000E+000 0.521500000000000 1.520400000000000E-002 0.544529000000000 0.000000000000000E+000 0.159600000000000 -3.191000000000000E-003 0.580496000000000 1.00000000000000 4 2 9.43900000000000 3.810900000000000E-002 0.000000000000000E+000 2.00200000000000 0.209480000000000 0.000000000000000E+000 0.545600000000000 0.508557000000000 0.000000000000000E+000 0.151700000000000 0.468842000000000 1.00000000000000 1 1 0.550000000000000 1.00000000000000 6.00000000 1 3 1 1 1 C #2 0.000000000000000 -1.353485780000000 -1.863564357000825 9 3 6665.00000000000 6.920000000000000E-004 -1.460000000000000E-004 0.000000000000000E+000 1000.00000000000 5.329000000000000E-003 -1.154000000000000E-003 0.000000000000000E+000 228.000000000000 2.707700000000000E-002 -5.725000000000000E-003 0.000000000000000E+000 64.7100000000000 0.101718000000000 -2.331200000000000E-002 0.000000000000000E+000 21.0600000000000 0.274740000000000 -6.395500000000000E-002 0.000000000000000E+000 7.49500000000000 0.448564000000000 -0.149981000000000 0.000000000000000E+000 2.79700000000000 0.285074000000000 -0.127262000000000 0.000000000000000E+000 0.521500000000000 1.520400000000000E-002 0.544529000000000 0.000000000000000E+000 0.159600000000000 -3.191000000000000E-003 0.580496000000000 1.00000000000000 4 2 9.43900000000000 3.810900000000000E-002 0.000000000000000E+000 2.00200000000000 0.209480000000000 0.000000000000000E+000 0.545600000000000 0.508557000000000 0.000000000000000E+000 0.151700000000000 0.468842000000000 1.00000000000000 1 1 0.550000000000000 1.00000000000000 8.00000000 1 3 1 1 1 O #3 0.000000000000000 0.000000000000000 2.139253122999175 9 3 11720.0000000000 7.100000000000000E-004 -1.600000000000000E-004 0.000000000000000E+000 1759.00000000000 5.470000000000000E-003 -1.263000000000000E-003 0.000000000000000E+000 400.800000000000 2.783700000000000E-002 -6.267000000000000E-003 0.000000000000000E+000 113.700000000000 0.104800000000000 -2.571600000000000E-002 0.000000000000000E+000 37.0300000000000 0.283062000000000 -7.092400000000000E-002 0.000000000000000E+000 13.2700000000000 0.448719000000000 -0.165411000000000 0.000000000000000E+000 5.02500000000000 0.270952000000000 -0.116955000000000 0.000000000000000E+000 1.01300000000000 1.545800000000000E-002 0.557368000000000 0.000000000000000E+000 0.302300000000000 -2.585000000000000E-003 0.572759000000000 1.00000000000000 4 2 17.7000000000000 4.301800000000000E-002 0.000000000000000E+000 3.85400000000000 0.228913000000000 0.000000000000000E+000 1.04600000000000 0.508728000000000 0.000000000000000E+000 0.275300000000000 0.460531000000000 1.00000000000000 1 1 1.18500000000000 1.00000000000000 1.00000000 1 2 1 1 H #4 0.000000000000000 -3.863372870000000 1.537456752999175 4 2 13.0100000000000 1.968500000000000E-002 0.000000000000000E+000 1.96200000000000 0.137977000000000 0.000000000000000E+000 0.444600000000000 0.478148000000000 0.000000000000000E+000 0.122000000000000 0.501240000000000 1.00000000000000 1 1 0.727000000000000 1.00000000000000 1.00000000 1 2 1 1 H #5 0.000000000000000 -2.591687890000000 -3.471880707000825 4 2 13.0100000000000 1.968500000000000E-002 0.000000000000000E+000 1.96200000000000 0.137977000000000 0.000000000000000E+000 0.444600000000000 0.478148000000000 0.000000000000000E+000 0.122000000000000 0.501240000000000 1.00000000000000 1 1 0.727000000000000 1.00000000000000 FINISH ******************************************************************************** ONE- AND TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. SPHERICAL HARMONICS ARE USED. INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. NUCLEAR REPULSION ENERGY : 161.1082297788 A.U. @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.02/ 0.03 SECONDS. @TWOEL-I, 325108 INTEGRALS OF SYMMETRY TYPE I I I I @TWOEL-I, 908743 INTEGRALS OF SYMMETRY TYPE I J I J @TWOEL-I, 490042 INTEGRALS OF SYMMETRY TYPE I I J J @TWOEL-I, 460725 INTEGRALS OF SYMMETRY TYPE I J K L @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 2184618. @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 1.41/ 1.41 SECONDS. @CHECKOUT-I, Total execution time (CPU/WALL): 1.44/ 1.46 seconds. Running with 20 threads/proc --executable xvmol finished with status 0 in 1.93 seconds (walltime). --invoking executable-- /home/CEISAM/blondel-a/soft/cfour2.1/cfour2.1-serial-mkl/bin/xvmol2ja @GETMEM-I, Allocated 95367 MB of main memory. @CHECKOUT-I, Total execution time (CPU/WALL): 0.22/ 0.04 seconds. --executable xvmol2ja finished with status 0 in 0.51 seconds (walltime). --invoking executable-- /home/CEISAM/blondel-a/soft/cfour2.1/cfour2.1-serial-mkl/bin/xvscf There are 90 functions in the AO basis. There are 4 irreducible representations. Irrep # of functions 1 35 2 13 3 31 4 11 Parameters for SCF calculation: SCF reference function: RHF Maximum number of iterations: 150 Full symmetry point group: C2v Computational point group: C2v Initial density matrix: MOREAD SCF convergence tolerance: 10**(- 9) DIIS convergence acceleration: ON Latest start for DIIS: 8 DIIS order: 6 Memory information: 341888 words required. Fock matrices are constructed from AO integral file. @GETMEM-I, Allocated 2 MB of main memory. Initialization and symmetry analysis required 0.001 seconds. @INITGES-I, Occupancies from core Hamiltonian: Alpha population by irrep: 9 2 6 1 Beta population by irrep: 9 2 6 1 total no. of electrons in initial guess : 0.000000000000000E+000 -------------------------------------------------------------------- Iteration Total Energy Largest Density Difference -------------------------------------------------------------------- 0 161.108229778788910 0.0000000000D+00 current occupation vector 9 2 6 1 9 2 6 1 1 -196.263249175407992 0.1098182460D+02 current occupation vector 9 2 6 1 9 2 6 1 2 -179.889864626336106 0.1675780025D+02 current occupation vector 9 1 7 1 9 1 7 1 3 -180.580457259652945 0.1772125138D+02 current occupation vector 9 2 6 1 9 2 6 1 4 -162.771013663095033 0.1566999730D+02 current occupation vector 8 2 7 1 8 2 7 1 5 -169.943224465301597 0.1454729382D+02 current occupation vector 9 2 6 1 9 2 6 1 6 -160.269967975315780 0.1454634919D+02 current occupation vector 8 3 6 1 8 3 6 1 7 -168.828658617537684 0.1395077743D+02 current occupation vector 9 2 6 1 9 2 6 1 8 -160.232275948463297 0.1395068492D+02 current occupation vector 8 3 6 1 8 3 6 1 9 -209.746508446745025 0.5520995458D+01 current occupation vector 9 2 6 1 9 2 6 1 10 -228.180230304181549 0.2015536648D+01 current occupation vector 9 2 6 1 9 2 6 1 11 -228.454713327495682 0.6531384936D+00 current occupation vector 9 2 6 1 9 2 6 1 12 -228.600329261507483 0.3196758217D+00 current occupation vector 9 2 6 1 9 2 6 1 13 -228.637509917234041 0.7498321731D-01 current occupation vector 9 2 6 1 9 2 6 1 14 -228.642938164599826 0.5250342791D-01 current occupation vector 9 2 6 1 9 2 6 1 15 -228.643241982659248 0.9795506231D-02 current occupation vector 9 2 6 1 9 2 6 1 16 -228.643308522550143 0.3593200395D-02 current occupation vector 9 2 6 1 9 2 6 1 17 -228.643312517846056 0.1473098013D-02 current occupation vector 9 2 6 1 9 2 6 1 18 -228.643312570337258 0.1244041229D-03 current occupation vector 9 2 6 1 9 2 6 1 19 -228.643312572356052 0.2423484470D-04 current occupation vector 9 2 6 1 9 2 6 1 20 -228.643312572476049 0.5414751593D-05 current occupation vector 9 2 6 1 9 2 6 1 21 -228.643312572485769 0.2003507219D-05 current occupation vector 9 2 6 1 9 2 6 1 22 -228.643312572485598 0.8833300562D-06 current occupation vector 9 2 6 1 9 2 6 1 23 -228.643312572484461 0.3139636784D-06 current occupation vector 9 2 6 1 9 2 6 1 24 -228.643312572486110 0.4136764657D-06 current occupation vector 9 2 6 1 9 2 6 1 25 -228.643312572485542 0.9839839787D-07 current occupation vector 9 2 6 1 9 2 6 1 26 -228.643312572486622 0.1838835018D-07 current occupation vector 9 2 6 1 9 2 6 1 27 -228.643312572484007 0.3228508794D-08 current occupation vector 9 2 6 1 9 2 6 1 SCF has converged. Density matrix saved to file den.dat total electron number: 36.0000000000000 E(SCF)= -228.643312572484575 0.7981584282D-09 Eigenvector printing suppressed. @PUTMOS-I, Writing converged MOs to NEWMOS. @PUTMOS-I, Symmetry 1 Full Blocks 8 Partial Blocksize 3 @PUTMOS-I, Symmetry 2 Full Blocks 3 Partial Blocksize 1 @PUTMOS-I, Symmetry 3 Full Blocks 7 Partial Blocksize 3 @PUTMOS-I, Symmetry 4 Full Blocks 2 Partial Blocksize 3 @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. @PUTFOCK-I, Symmetry 1 Full Blocks 8 Partial Blocksize 3 @PUTFOCK-I, Symmetry 2 Full Blocks 3 Partial Blocksize 1 @PUTFOCK-I, Symmetry 3 Full Blocks 7 Partial Blocksize 3 @PUTFOCK-I, Symmetry 4 Full Blocks 2 Partial Blocksize 3 ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) MO # E(hartree) E(eV) FULLSYM COMPSYM ---- -------------------- -------------------- ------- --------- 1 1 -20.6219765861 -561.1525113512 A1 A1 (1) 2 49 -11.2892088103 -307.1949892207 B2 B2 (3) 3 2 -11.2891634657 -307.1937553315 A1 A1 (1) 4 3 -11.2328159068 -305.6604603025 A1 A1 (1) 5 50 -11.2318729764 -305.6348018622 B2 B2 (3) 6 4 -1.4574476329 -39.6591663239 A1 A1 (1) 7 5 -1.0834872588 -29.4831872086 A1 A1 (1) 8 51 -1.0036038078 -27.3094479952 B2 B2 (3) 9 52 -0.8050606676 -21.9068144851 B2 B2 (3) 10 6 -0.7793049296 -21.2059652251 A1 A1 (1) 11 7 -0.7372159421 -20.0606656495 A1 A1 (1) 12 36 -0.6283416633 -17.0980459063 B1 B1 (2) 13 53 -0.6064452640 -16.5022145907 B2 B2 (3) 14 54 -0.5741889664 -15.6244761082 B2 B2 (3) 15 8 -0.5622006055 -15.2982562239 A1 A1 (1) 16 9 -0.5366322238 -14.6025051862 A1 A1 (1) 17 37 -0.3944127682 -10.7325170532 B1 B1 (2) 18 80 -0.3173264428 -8.6348914980 A2 A2 (4) +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 19 38 0.1616454919 4.3985974562 B1 B1 (2) 20 10 0.2028007990 5.5184902966 A1 A1 (1) 21 55 0.2259953076 6.1496449623 B2 B2 (3) 22 11 0.2331452351 6.3442043789 A1 A1 (1) 23 81 0.2346526075 6.3852220682 A2 A2 (4) 24 56 0.2409072580 6.5554197617 B2 B2 (3) 25 12 0.3379830583 9.1969865830 A1 A1 (1) 26 57 0.3670668300 9.9883962435 B2 B2 (3) 27 13 0.4400792390 11.9751648999 A1 A1 (1) 28 58 0.5035354267 13.7018955503 B2 B2 (3) 29 14 0.5796551077 15.7732173745 A1 A1 (1) 30 59 0.6027649445 16.4020680057 B2 B2 (3) 31 39 0.6720867908 18.2884113425 B1 B1 (2) 32 15 0.6949257331 18.9098905590 A1 A1 (1) 33 60 0.7033703399 19.1396799905 B2 B2 (3) 34 82 0.7176012567 19.5269229246 A2 A2 (4) 35 61 0.7543801794 20.5277282917 B2 B2 (3) 36 40 0.7622869649 20.7428828633 B1 B1 (2) 37 16 0.7651070466 20.8196211868 A1 A1 (1) 38 17 0.7917408050 21.5443625978 A1 A1 (1) 39 83 0.8438632537 22.9626865338 A2 A2 (4) 40 62 0.8844205187 24.0663058221 B2 B2 (3) 41 18 0.9187910190 25.0015746820 A1 A1 (1) 42 19 0.9547555380 25.9802189979 A1 A1 (1) 43 63 0.9634112815 26.2157537519 B2 B2 (3) 44 64 1.0592164869 28.8227459274 B2 B2 (3) 45 41 1.0743328454 29.2340829566 B1 B1 (2) 46 20 1.1352329173 30.8912581602 A1 A1 (1) 47 65 1.1904894416 32.3948646279 B2 B2 (3) 48 21 1.1908922750 32.4058262839 A1 A1 (1) 49 42 1.2129419174 33.0058275576 B1 B1 (2) 50 66 1.2581407748 34.2357509943 B2 B2 (3) 51 84 1.2921641151 35.1615731515 A2 A2 (4) 52 22 1.2994001068 35.3584744953 A1 A1 (1) 53 43 1.3116428673 35.6916169462 B1 B1 (2) 54 85 1.3649569984 37.1423682072 A2 A2 (4) 55 44 1.5283489789 41.5884900335 B1 B1 (2) 56 23 1.5439841774 42.0139454134 A1 A1 (1) 57 67 1.5691624192 42.6990802047 B2 B2 (3) 58 68 1.5969806595 43.4560530082 B2 B2 (3) 59 24 1.7377154792 47.2856421455 A1 A1 (1) 60 69 1.7438095776 47.4514709939 B2 B2 (3) 61 86 1.7443895833 47.4672537511 A2 A2 (4) 62 25 1.7729617500 48.2447419337 A1 A1 (1) 63 45 1.8384391578 50.0264727818 B1 B1 (2) 64 26 1.8727560698 50.9602834298 A1 A1 (1) 65 46 1.9574193824 53.2640892885 B1 B1 (2) 66 70 1.9863618073 54.0516527104 B2 B2 (3) 67 71 2.0036624844 54.5224280672 B2 B2 (3) 68 87 2.0489211710 55.7539795407 A2 A2 (4) 69 27 2.0703324397 56.3366097828 A1 A1 (1) 70 88 2.1357719213 58.1173086059 A2 A2 (4) 71 28 2.1641427105 58.8893170284 A1 A1 (1) 72 72 2.1880643996 59.5402592802 B2 B2 (3) 73 47 2.1914898441 59.6334703659 B1 B1 (2) 74 29 2.2271655184 60.6042548161 A1 A1 (1) 75 73 2.2977715809 62.5255434529 B2 B2 (3) 76 30 2.3793504210 64.7454165492 A1 A1 (1) 77 89 2.5107047412 68.3197493175 A2 A2 (4) 78 74 2.5407172731 69.1364318293 B2 B2 (3) 79 75 2.6586433664 72.3453639681 B2 B2 (3) 80 31 2.6718877167 72.7057610618 A1 A1 (1) 81 32 2.8267951805 76.9210074510 A1 A1 (1) 82 76 2.9419209269 80.0537382753 B2 B2 (3) 83 77 2.9853767071 81.2362301695 B2 B2 (3) 84 33 3.0013526923 81.6709588287 A1 A1 (1) 85 48 3.2421725037 88.2239990462 B1 B1 (2) 86 90 3.2857682253 89.4102989431 A2 A2 (4) 87 34 3.4838249547 94.7996965407 A1 A1 (1) 88 78 3.6959298762 100.5713648809 B2 B2 (3) 89 79 3.7700022467 102.5869765541 B2 B2 (3) 90 35 3.8341979240 104.3338297409 A1 A1 (1) VSCF finished. @CHECKOUT-I, Total execution time (CPU/WALL): 4.67/ 0.87 seconds. --executable xvscf finished with status 0 in 1.34 seconds (walltime). --invoking executable-- /home/CEISAM/blondel-a/soft/cfour2.1/cfour2.1-serial-mkl/bin/xvtran @GETMEM-I, Allocated 95367 MB of main memory. Full RHF integral transformation The following 5 MOs will be dropped: 1 2 3 12 13 There are 85 active molecular orbitals. Transformation of IIII integrals : 1 pass through the AO integral file was required. 325108 AO integrals were read. 240883 MO integrals were written to HF2. Transformation of IIJJ integrals : 1 pass through the AO integral file was required. 490042 AO integrals were read. 386877 MO integrals were written to HF2. Transformation of IJIJ integrals : 1 pass through the AO integral file was required. 908743 AO integrals were read. 712509 MO integrals were written to HF2. Transformation of IJKL integrals : 1 pass through the AO integral file was required. 460725 AO integrals were read. 398112 MO integrals were written to HF2. Summary of active molecular orbitals: ------------------------------------------------------------------------ Index Eigenvalue Symmetry Index Eigenvalue Symmetry ------------------------------------------------------------------------ 1 -1.4574476 1 44 1.2129419 2 2 -1.0834873 1 45 1.3116429 2 3 -0.7793049 1 46 1.5283490 2 4 -0.7372159 1 47 1.8384392 2 5 -0.5622006 1 48 1.9574194 2 6 -0.5366322 1 49 2.1914898 2 7 -0.6283417 2 50 3.2421725 2 8 -0.3944128 2 51 0.2259953 3 9 -1.0036038 3 52 0.2409073 3 10 -0.8050607 3 53 0.3670668 3 11 -0.6064453 3 54 0.5035354 3 12 -0.5741890 3 55 0.6027649 3 13 -0.3173264 4 56 0.7033703 3 14 0.2028008 1 57 0.7543802 3 15 0.2331452 1 58 0.8844205 3 16 0.3379831 1 59 0.9634113 3 17 0.4400792 1 60 1.0592165 3 18 0.5796551 1 61 1.1904894 3 19 0.6949257 1 62 1.2581408 3 20 0.7651070 1 63 1.5691624 3 21 0.7917408 1 64 1.5969807 3 22 0.9187910 1 65 1.7438096 3 23 0.9547555 1 66 1.9863618 3 24 1.1352329 1 67 2.0036625 3 25 1.1908923 1 68 2.1880644 3 26 1.2994001 1 69 2.2977716 3 27 1.5439842 1 70 2.5407173 3 28 1.7377155 1 71 2.6586434 3 29 1.7729618 1 72 2.9419209 3 30 1.8727561 1 73 2.9853767 3 31 2.0703324 1 74 3.6959299 3 32 2.1641427 1 75 3.7700022 3 33 2.2271655 1 76 0.2346526 4 34 2.3793504 1 77 0.7176013 4 35 2.6718877 1 78 0.8438633 4 36 2.8267952 1 79 1.2921641 4 37 3.0013527 1 80 1.3649570 4 38 3.4838250 1 81 1.7443896 4 39 3.8341979 1 82 2.0489212 4 40 0.1616455 2 83 2.1357719 4 41 0.6720868 2 84 2.5107047 4 42 0.7622870 2 85 3.2857682 4 43 1.0743328 2 ------------------------------------------------------------------------ -1.45744763288719 -1.08348725881441 -0.779304929609897 -0.737215942115339 -0.562200605497301 -0.536632223783724 -0.628341663300699 -0.394412768193209 -1.00360380778026 -0.805060667553655 -0.606445264032669 -0.574188966380078 -0.317326442801090 0.202800799044599 0.233145235052782 0.337983058334004 0.440079239041159 0.579655107669000 0.694925733138531 0.765107046589679 0.791740804983910 0.918791018982032 0.954755538003189 1.13523291727329 1.19089227502871 1.29940010677049 1.54398417735024 1.73771547923282 1.77296175003401 1.87275606979175 2.07033243972521 2.16414271052282 2.22716551838589 2.37935042101669 2.67188771673553 2.82679518054224 3.00135269229820 3.48382495469438 3.83419792398046 0.161645491943529 0.672086790797680 0.762286964920328 1.07433284544462 1.21294191744913 1.31164286730943 1.52834897888630 1.83843915784915 1.95741938237798 2.19148984413109 3.24217250366571 0.225995307622873 0.240907258015995 0.367066829963131 0.503535426659975 0.602764944529835 0.703370339875812 0.754380179426906 0.884420518732559 0.963411281466499 1.05921648685572 1.19048944155892 1.25814077480321 1.56916241916196 1.59698065950503 1.74380957764511 1.98636180732934 2.00366248439902 2.18806439955680 2.29777158087759 2.54071727310046 2.65864336644143 2.94192092693438 2.98537670707142 3.69592987620463 3.77000224671010 0.234652607487977 0.717601256707210 0.843863253708071 1.29216411509331 1.36495699837027 1.74438958333340 2.04892117101004 2.13577192131677 2.51070474122043 3.28576822533544 @CHECKOUT-I, Total execution time (CPU/WALL): 6.92/ 0.47 seconds. --executable xvtran finished with status 0 in 0.95 seconds (walltime). --invoking executable-- /home/CEISAM/blondel-a/soft/cfour2.1/cfour2.1-serial-mkl/bin/xintprc @GETMEM-I, Allocated 95367 MB of main memory. @GMOIAA-I, Processing MO integrals for spin case AA. @GMOIAA-I, Generation of integral list completed. TYPE NUMBER ---- -------- PPPP 894479 PPPH 640524 PPHH 115497 PHPH 63721 PHHH 22938 HHHH 1222 TOTAL 1738381 @FORMT2-I, Second-order MP correlation energies: ------------------------------------------------ E(SCF) = -228.643312572485 a.u. E2(AA) = -0.093684343380 a.u. E2(AB) = -0.520081687065 a.u. E2(TOT) = -0.707450373824 a.u. Total MP2 energy = -229.350762946309 a.u. ------------------------------------------------ Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 13 13 40 40]-0.06710 [ 8 8 40 40]-0.05436 [ 13 13 76 76]-0.05241 [ 13 8 76 40]-0.04215 [ 8 13 40 76]-0.04215 [ 8 8 76 76]-0.03737 [ 7 7 40 40]-0.03140 [ 13 7 40 76]-0.02053 [ 7 13 76 40]-0.02053 [ 13 13 77 77]-0.01960 [ 13 13 40 42]-0.01810 [ 13 13 42 40]-0.01810 [ 7 7 45 45]-0.01664 [ 13 13 41 41]-0.01633 [ 13 13 78 76]-0.01595 ----------------------------------------------------------------------------- Norm of T2AB vector ( 230058 symmetry allowed elements): 0.4218925855. ----------------------------------------------------------------------------- @CHECKOUT-I, Total execution time (CPU/WALL): 4.17/ 0.34 seconds. --executable xintprc finished with status 0 in 0.81 seconds (walltime). calling xncc --invoking executable-- /home/CEISAM/blondel-a/soft/cfour2.1/cfour2.1-serial-mkl/bin/xncc @GETMEM-I, Allocated 7 MB of main memory. Running with 20 threads/proc Using DIIS to accelerate the convergence of T1 and T2 Using immediate high-order contributions Performing 3 CCSD sub-iterations Damping factor for T3: 0.000000 Damping factor for T4: 0.000000 Transposes are coarse-threaded Memory limit: 93.132 GiB Minimum memory requirement: 68.171 MiB Compromise memory amount: 715.873 MiB Optimal memory requirement: 822.194 MiB List Location Size Cached Hunks Est. Disk I/O ----------------- ---------- ----------- ------ ----- ------------- T_DIIS 70:0 8.787 MiB Yes - 158.166 MiB Z_DIIS 70:1 8.787 MiB Yes - 263.610 MiB 18 1.755 MiB Yes - 274.921 MiB 233 52.803 MiB Yes - 51.050 GiB 30 9.615 MiB Yes - 4.789 GiB 16 1.755 MiB Yes - 1.418 GiB 25 1.755 MiB Yes - 236.952 MiB 21 1.755 MiB No - 0 B 10 329.156 KiB Yes - 221.795 MiB 13 60.633 KiB Yes - 3.553 MiB F(EA) 92:0 11.891 KiB Yes - 4.703 MiB F(EM) 93:0 2.250 KiB Yes - 675.000 KiB F(MI) 91:0 456 B Yes - 220.430 KiB Q(AI) 190:2 2.250 KiB Yes - 405.000 KiB Q(Ab,Ij) 50 1.755 MiB Yes - 947.810 MiB T(AI) 90:0 2.250 KiB Yes - 2.375 MiB T(Ab,Ij) 46 1.755 MiB Yes - 1.777 GiB W(Mn,Ij) 53 60.633 KiB Yes - 13.323 MiB W~(Ab,Ej) 130 9.615 MiB Yes - 4.731 GiB W~(EM,bj) 56 1.755 MiB Yes - 895.154 MiB W~(Em,Bj) 58 1.755 MiB Yes - 1000.466 MiB W~(Ij,Mb) 110 329.156 KiB Yes - 96.432 MiB W~~(Ab,Ej) 169 9.615 MiB Yes - 1.972 GiB W~~(EM,bj) 76 1.755 MiB Yes - 210.624 MiB W~~(Em,Bj) 78 1.755 MiB Yes - 210.624 MiB W~~(Ij,Mb) 165 329.156 KiB Yes - 67.503 MiB Z(AI) 90:2 2.250 KiB Yes - 1.022 MiB Z(Ab,Ij) 63 1.755 MiB Yes - 816.170 MiB T(abc,ijk) T3FILE 319.713 MiB Yes 1 14.050 GiB Z(abc,ijk) Z3FILE 319.713 MiB Yes 1 14.050 GiB Simulation and memory analysis took 2.716 seconds MP2 correlation energy: -0.707450373824291 Non-iterative calculation of MP2 took 0.089 cpu seconds and 0.005 walltime seconds at 2.822 Gflops/sec Total MP2 energy: -229.350762946308862 Beginning iterative solution of CCSDT equations: It. Correlation Energy T1 Residual T2 Residual T3 Residual CPU Time (s) Walltime (s) ------------------------------------------------------------------------------------- 1 -0.761396515712305 5.32054e-03 1.23577e-02 1.50483e-03 53.963 2.710 2 -0.763231024720669 2.84291e-04 3.16802e-03 3.06462e-04 166.297 8.330 3 -0.764056715235343 1.05657e-04 1.02652e-03 1.27851e-04 163.458 8.187 4 -0.764248713424053 3.36063e-05 3.40254e-04 4.52491e-05 164.833 8.283 5 -0.764306507492691 1.62126e-05 1.18592e-04 1.81390e-05 163.320 8.185 A I A I A I -------------------------- -------------------------- -------------------------- 19 17 -0.0307453101979 31 17 0.0115710690035 25 15 0.0075575670022 19 12 0.0293730023218 36 17 -0.0108277579830 45 17 0.0074421235645 34 18 0.0227360659951 25 16 -0.0102013312375 21 14 -0.0074114904981 23 18 0.0165996131329 27 16 -0.0094471179841 26 13 0.0073879709639 51 18 0.0134857543681 53 17 0.0076112997694 22 15 -0.0065998291459 A B I J A B I J ------------------------------------ ------------------------------------ 19 19 18 18 -0.1056877817077 23 19 12 18 -0.0299063054292 23 23 18 18 -0.0613044001293 36 19 18 18 -0.0270360007383 23 19 18 17 -0.0600669509361 19 36 18 18 -0.0270360007383 19 23 17 18 -0.0600669509361 19 23 12 18 -0.0226926616609 23 23 17 17 -0.0584561253098 23 19 18 12 -0.0226926616609 19 19 17 17 -0.0581621873054 19 23 18 17 -0.0210584541816 19 19 12 12 -0.0365934941924 23 19 17 18 -0.0210584541816 19 23 18 12 -0.0299063054292 It. Correlation Energy T1 Residual T2 Residual T3 Residual CPU Time (s) Walltime (s) ------------------------------------------------------------------------------------- 6 -0.764323026538578 2.97452e-06 4.25856e-05 7.83436e-06 166.103 8.332 7 -0.764328936237041 8.45049e-07 1.62347e-05 3.23184e-06 159.637 7.999 8 -0.764330915253402 1.60750e-07 6.38053e-06 1.39119e-06 159.569 7.993 9 -0.764331685282940 2.12600e-07 2.57485e-06 6.67873e-07 163.674 8.212 10 -0.764331953390088 1.28096e-07 1.04816e-06 3.40245e-07 162.688 8.156 A I A I A I -------------------------- -------------------------- -------------------------- 19 17 -0.0307388727895 31 17 0.0115720951522 25 15 0.0075568588653 19 12 0.0293753428594 36 17 -0.0108267095141 45 17 0.0074419669160 34 18 0.0227371511283 25 16 -0.0102032251498 21 14 -0.0074128063418 23 18 0.0165928414765 27 16 -0.0094482705029 26 13 0.0073892431894 51 18 0.0134864557533 53 17 0.0076116631443 22 15 -0.0066014240484 A B I J A B I J ------------------------------------ ------------------------------------ 19 19 18 18 -0.1056999392535 23 19 12 18 -0.0299060870498 23 23 18 18 -0.0613032053597 19 36 18 18 -0.0270381793830 23 19 18 17 -0.0600698688184 36 19 18 18 -0.0270381793830 19 23 17 18 -0.0600698688184 19 23 12 18 -0.0226924465502 23 23 17 17 -0.0584525648842 23 19 18 12 -0.0226924465502 19 19 17 17 -0.0581591939789 19 23 18 17 -0.0210606563251 19 19 12 12 -0.0365923448057 23 19 17 18 -0.0210606563251 19 23 18 12 -0.0299060870498 It. Correlation Energy T1 Residual T2 Residual T3 Residual CPU Time (s) Walltime (s) ------------------------------------------------------------------------------------- 11 -0.764332062876228 7.13166e-08 4.33795e-07 1.70597e-07 159.364 7.982 12 -0.764332102477517 2.66336e-08 1.81180e-07 8.46321e-08 160.219 8.025 13 -0.764332120385917 1.06750e-08 7.76879e-08 4.18403e-08 162.393 8.137 CCSDT iterations converged in 13 cycles and 100.538 seconds (7.734 s/it.) at 67.271 Gflops/sec Total CCSDT energy: -229.407644692870491 @CHECKOUT-I, Total execution time (CPU/WALL): 2012.07/ 103.43 seconds. --executable xncc finished with status 0 in 104.02 seconds (walltime). The final electronic energy is -229.407644692870491 a.u. This computation required 111.95 seconds (walltime).