-rwxr-xr-x 1 stevecoy stevecoy 27030 Jun 4 07:44 GENBAS lrwxrwxrwx 1 stevecoy stevecoy 35 Jun 4 07:45 ZMAT -> /home2/stevecoy/mr/Mlib/mr/ScOM2.c4 --invoking executable-- /home2/stevecoy/Public/s/cfour21i/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 whitefoam Sun Jun 4 07:45:58 AM EDT 2023 integer*8 version is running ******************************************************************************** * Input from ZMAT file * ******************************************************************************** CCSD ScO SC O 1 R1 R1=3.18 *CFOUR(CALC=CCSD,BASIS=SPECIAL UNIT=BOHR,ABCDTYPE=AOBASIS CC_PROG=ECC,INCORE=EVERYTHING,REF=UHF CHARGE=0,MULTIPLICITY=2 SCF_CONV=9,CC_CONV=9,LINEQ_CONV=9,CPHF_CONVER=9 SCF_PROG=QCSCF MEM_UNIT=GB,MEMORY=10) SC:aug-cc-pwCVTZ O:aug-cc-pwCVTZ ******************************************************************************** ------------------------------------------------------------------- CFOUR Control Parameters ------------------------------------------------------------------- External Internal Value Units Name Name ------------------------------------------------------------------- ABCDTYPE IABCDT AOBASIS [ 2] *** 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 SPECIAL [ 0] *** 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 CCSD [ 10] *** CCORBOPT ICCORB OFF [ 0] x 0.01 CC_CONV ICCCNV 10D- 9 *** CC_EXPORDER ICCEOR 5 *** CC_EXTRAPOL ICCEXT DIIS [ 1] *** CC_GUESS ICCGES MP2 [ 0] *** CC_MAXCYC ICCCYC 100 cycles CC_PROGRAM ICCPRO ECC [ 1] *** 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 INTERNAL [ 0] *** CPHF_CONVER ICPHFT 10D- 9 *** 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 40 *** 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 OFF [ 0] *** GAMMA_ABCD IGABCD DIRECT [ 1] *** 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 EVERYTHING [ 6] *** 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- 9 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 2 *** 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 UHF [ 1] *** 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 QCSCF [ 1] *** 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 PARTIAL [ 2] *** 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] *** ------------------------------------------------------------------- 2 entries found in Z-matrix Job Title : CCSD ScO There are 1 unique internal coordinates. Of these, 0 will be optimized. User supplied Z-matrix: -------------------------------------------------------------------------------- SYMBOL BOND LENGTH ANGLE ANGLE DIHED ANGLE TO (ANGST) WRT (DEG) WRT (DEG) -------------------------------------------------------------------------------- SC O 1 R1 *Initial values for internal coordinates* Name Value R1 3.1800000000 -------------------------------------------------------------------------------- Rotational constants (in cm-1): 0.5046044748 0.5046044748 Rotational constants (in MHz): 15127.6637013981 15127.6637013981 ******************************************************************************** The full molecular point group is CXv . The largest Abelian subgroup of the full molecular point group is C2v . The computational point group is C2v . ******************************************************************************** -------------------------------------------------------------------------------- Analysis of internal coordinates specified by Z-matrix -------------------------------------------------------------------------------- *The nuclear repulsion energy is 52.830188679245275 a.u. *There is 1 degree of freedom within the tot. symm. molecular subspace. *Z-matrix requests optimization of 0 coordinates. *The optimization is constrained. *The following 1 parameters can have non-zero derivatives within the totally symmetric subspace: R1 [ 1] *The following 0 parameters are to be optimized: *The following coordinates must be varied in an unconstrained optimization. R1 [ 1] -------------------------------------------------------------------------------- ---------------------------------------------------------------- Coordinates used in calculation (QCOMP) ---------------------------------------------------------------- Z-matrix Atomic Coordinates (in bohr) Symbol Number X Y Z ---------------------------------------------------------------- SC 21 -0.00000000 0.00000000 0.83450599 O 8 0.00000000 0.00000000 -2.34549401 ---------------------------------------------------------------- Interatomic distance matrix (Angstroms) SC O [ 1] [ 2] SC [ 1] 0.00000 O [ 2] 1.68278 0.00000 rotcon2 Rotational constants (in cm-1): 0.5046044748 0.0000000000 Rotational constants (in MHz): 15127.6637013981 0.0000000000 ECPDATA file not present. Using default ECPDATA. There are 186 basis functions. @GEOPT-W, Archive file not created for single-point calculation. @CHECKOUT-I, Total execution time (CPU/WALL): 0.08/ 0.09 seconds. --executable xjoda finished with status 0 in 0.11 seconds (walltime). --invoking executable-- /home2/stevecoy/Public/s/cfour21i/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) *** CCSD ScO 2 2 X Y 0.10E-08 0 0 9999.00 3.00 21.00000000 1 5 1 1 1 1 1 SC#1 -0.000000000000000 0.000000000000000 0.834505994499126 23 10 2715278.00000000 8.147221000000000E-006 -4.722109000000000E-006 0.000000000000000E+000 0.000000000000000E+000 9.139905000000000E-007 -2.201951000000000E-007 -3.757238000000000E-007 0.000000000000000E+000 -5.962768000000000E-007 0.000000000000000E+000 406598.400000000 6.334788000000000E-005 -3.671829000000000E-005 0.000000000000000E+000 0.000000000000000E+000 7.108513000000000E-006 -1.711419000000000E-006 -2.981907000000000E-006 0.000000000000000E+000 -4.822853000000000E-006 0.000000000000000E+000 92530.0400000000 3.330384000000000E-004 -1.930883000000000E-004 0.000000000000000E+000 0.000000000000000E+000 3.738126000000000E-005 -9.008469000000000E-006 -1.522586000000000E-005 0.000000000000000E+000 -2.395005000000000E-005 0.000000000000000E+000 26207.9200000000 1.404055000000000E-003 -8.146870000000000E-004 0.000000000000000E+000 0.000000000000000E+000 1.578828000000000E-004 -3.799997000000000E-005 -6.684686000000000E-005 0.000000000000000E+000 -1.090335000000000E-004 0.000000000000000E+000 8549.42900000000 5.081725000000000E-003 -2.955526000000000E-003 0.000000000000000E+000 0.000000000000000E+000 5.737686000000000E-004 -1.383227000000000E-004 -2.313129000000000E-004 0.000000000000000E+000 -3.601944000000000E-004 0.000000000000000E+000 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0.000000000000000E+000 0.264288000000000 0.601749000000000 -0.204775000000000 0.000000000000000E+000 0.000000000000000E+000 3.735200000000000E-002 0.000000000000000E+000 0.000000000000000E+000 6.366700000000000E-002 0.390300000000000 0.789271000000000 1.00000000000000 0.000000000000000E+000 1.244000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 4 4 2.11380000000000 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.664900000000000 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 0.166500000000000 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 4.063000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 3 3 1.79810000000000 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 0.418700000000000 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 9.472999999999999E-002 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 8.00000000 1 4 1 1 1 1 O #2 0.000000000000000 0.000000000000000 -2.345494005500874 13 7 15330.0000000000 0.000000000000000E+000 5.080000000000000E-004 0.000000000000000E+000 0.000000000000000E+000 -1.150000000000000E-004 0.000000000000000E+000 0.000000000000000E+000 2299.00000000000 0.000000000000000E+000 3.929000000000000E-003 0.000000000000000E+000 0.000000000000000E+000 -8.950000000000000E-004 0.000000000000000E+000 0.000000000000000E+000 522.400000000000 0.000000000000000E+000 2.024300000000000E-002 0.000000000000000E+000 0.000000000000000E+000 -4.636000000000000E-003 0.000000000000000E+000 0.000000000000000E+000 147.300000000000 0.000000000000000E+000 7.918100000000000E-002 0.000000000000000E+000 0.000000000000000E+000 -1.872400000000000E-002 0.000000000000000E+000 0.000000000000000E+000 47.5500000000000 0.000000000000000E+000 0.230687000000000 0.000000000000000E+000 0.000000000000000E+000 -5.846300000000000E-002 0.000000000000000E+000 0.000000000000000E+000 16.7600000000000 0.000000000000000E+000 0.433118000000000 0.000000000000000E+000 0.000000000000000E+000 -0.136463000000000 0.000000000000000E+000 0.000000000000000E+000 15.3810000000000 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 6.24500000000000 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 6.20700000000000 0.000000000000000E+000 0.350260000000000 0.000000000000000E+000 0.000000000000000E+000 -0.175740000000000 0.000000000000000E+000 0.000000000000000E+000 1.75200000000000 0.000000000000000E+000 4.272800000000000E-002 0.000000000000000E+000 1.00000000000000 0.160934000000000 0.000000000000000E+000 0.000000000000000E+000 0.688200000000000 0.000000000000000E+000 -8.154000000000000E-003 0.000000000000000E+000 0.000000000000000E+000 0.603418000000000 0.000000000000000E+000 0.000000000000000E+000 0.238400000000000 0.000000000000000E+000 2.381000000000000E-003 0.000000000000000E+000 0.000000000000000E+000 0.378765000000000 1.00000000000000 0.000000000000000E+000 7.376000000000001E-002 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 8 6 38.4840000000000 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 34.4600000000000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1.592800000000000E-002 0.000000000000000E+000 0.000000000000000E+000 10.2160000000000 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.74900000000000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 9.974000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 2.28000000000000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.310492000000000 0.000000000000000E+000 0.000000000000000E+000 0.715600000000000 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 0.491026000000000 0.000000000000000E+000 0.000000000000000E+000 0.214000000000000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.336337000000000 1.00000000000000 0.000000000000000E+000 5.974000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 4 4 10.2380000000000 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 2.31400000000000 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 0.645000000000000 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 0.214000000000000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 2 2 1.42800000000000 1.00000000000000 0.000000000000000E+000 0.500000000000000 0.000000000000000E+000 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 : 52.8301886792 A.U. @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.03/ 0.05 SECONDS. @TWOEL-I, 2606622 INTEGRALS OF SYMMETRY TYPE I I I I @TWOEL-I, 10778538 INTEGRALS OF SYMMETRY TYPE I J I J @TWOEL-I, 5678197 INTEGRALS OF SYMMETRY TYPE I I J J @TWOEL-I, 7555064 INTEGRALS OF SYMMETRY TYPE I J K L @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 26618421. @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 38.60/ 12.87 SECONDS. @CHECKOUT-I, Total execution time (CPU/WALL): 38.64/ 12.92 seconds. Running with 3 threads/proc --executable xvmol finished with status 0 in 12.93 seconds (walltime). --invoking executable-- /home2/stevecoy/Public/s/cfour21i/bin/xvmol2ja @GETMEM-I, Allocated 9536 MB of main memory. @CHECKOUT-I, Total execution time (CPU/WALL): 0.02/ 0.03 seconds. --executable xvmol2ja finished with status 0 in 0.04 seconds (walltime). --invoking executable-- /home2/stevecoy/Public/s/cfour21i/bin/xqcscf Quadratically convergent SCF Program SCF Reference function: UHF Using standard SCF to get a better guess. SCF_Conv = 0.10D+00 Max allowed SCF iterations: 15 Parameters for the QCSCF computation: QC-SCF_Conv = 0.10D-08 Max allowed QC iterations: 100 Trust radius = 0.25 Preliminary SCF iterations. Damping each iteration of a factor 0.50 ----------------------------------------------------------------------- Iteration Total Energy RMSDP MaxDP ----------------------------------------------------------------------- 1 -482.305833036413 0.31D+01 0.65D+01 Current Occupation Vector: Alpha: 8 3 3 1 Beta: 7 3 3 1 2 -670.379139588832 0.25D+01 0.10D+02 Current Occupation Vector: Alpha: 9 3 3 0 Beta: 8 3 3 0 3 -753.930885425586 0.11D+01 0.47D+01 Current Occupation Vector: Alpha: 9 3 3 0 Beta: 8 3 3 0 4 -794.421868360853 0.82D+00 0.41D+01 Current Occupation Vector: Alpha: 9 3 3 0 Beta: 8 3 3 0 5 -814.516001364830 0.44D+00 0.24D+01 Current Occupation Vector: Alpha: 9 3 3 0 Beta: 8 3 3 0 6 -824.555097257210 0.22D+00 0.13D+01 Current Occupation Vector: Alpha: 9 3 3 0 Beta: 8 3 3 0 7 -829.582617434954 0.11D+00 0.62D+00 Current Occupation Vector: Alpha: 9 3 3 0 Beta: 8 3 3 0 8 -832.103950991225 0.56D-01 0.29D+00 Current Occupation Vector: Alpha: 9 3 3 0 Beta: 8 3 3 0 Preliminary SCF iterations have converged. Switching to Quadratically Convergent SCF. Using the following occupation numbers: Alpha: 9 3 3 0 Beta: 8 3 3 0 ========================================================================================= FLETCHER - LEVENBERG - MARQUARDT QUADRATICALLY CONVERGENT SCF OPTIMIZATION ========================================================================================= Starting energy in FLMOpt: -834.6324088521 ----------------------------------------------------------------------------------------- Iteration Total Energy RMS(Step) Max(Step) Ratio RTrust Shift LowEig NNeg ----------------------------------------------------------------------------------------- 1 -834.653127141184 0.8008D-02 0.1154D+00 0.968 0.240 0.214 0.032 0 2 -834.665738850384 0.9741D-02 0.1666D+00 0.955 0.288 0.078 0.060 0 3 -834.668321813025 0.7150D-02 0.1266D+00 0.969 0.288 0.000 0.078 0 4 -834.668332676665 0.3013D-03 0.4901D-02 1.003 0.288 0.000 0.082 0 5 -834.668332676975 0.1959D-05 0.2300D-04 1.001 0.288 0.000 0.082 0 6 -834.668332676975 0.1232D-09 0.1781D-08 1.000 0.288 0.000 0.082 0 ----------------------------------------------------------------------------------------- E(SCF) = -834.668332676974501 Convergence Info per Irrep: Irrep RMS(Step) Max(Step) Conv 1 0.1232D-09 0.1781D-08 T 2 0.5269D-10 0.4841D-09 T 3 0.5269D-10 0.4842D-09 T 4 0.0000D+00 0.0000D+00 T @PUTMOS-I, Writing converged MOs to NEWMOS. @PUTMOS-I, Symmetry 1 Full Blocks 18 Partial Blocksize 3 @PUTMOS-I, Symmetry 2 Full Blocks 11 Partial Blocksize 0 @PUTMOS-I, Symmetry 3 Full Blocks 11 Partial Blocksize 0 @PUTMOS-I, Symmetry 4 Full Blocks 5 Partial Blocksize 3 The average multiplicity is 2.0055388 The expectation value of S**2 is 0.7555465 total alpha spin electron number: 15.0000000000000 total beta spin electron number: 13.9999999999992 ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) MO # E(hartree) E(eV) FULLSYM COMPSYM ---- -------------------- -------------------- ------- --------- 1 1 -165.9472802726 -4515.6550676842 SG+ A1 (1) 2 2 -20.4699286660 -557.0150771025 SG+ A1 (1) 3 3 -19.1414429487 -520.8651429055 SG+ A1 (1) 4 120 -15.7282137986 -427.9864558702 PI B2 (3) 5 76 -15.7282137986 -427.9864558702 PI B1 (2) 6 4 -15.7271580860 -427.9577284709 SG+ A1 (1) 7 5 -2.6206615727 -71.3118268175 SG+ A1 (1) 8 6 -1.6610414288 -45.1992351628 SG+ A1 (1) 9 121 -1.6245699099 -44.2067946789 PI B2 (3) 10 77 -1.6245699099 -44.2067946789 PI B1 (2) 11 7 -1.1062287102 -30.1020135600 SG+ A1 (1) 12 8 -0.4226671150 -11.5013569171 SG+ A1 (1) 13 78 -0.4114222468 -11.1953684983 PI B1 (2) 14 122 -0.4114222468 -11.1953684983 PI B2 (3) 15 9 -0.2495405507 -6.7903435981 SG+ A1 (1) +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 16 123 0.0003946001 0.0107376140 PI B2 (3) 17 79 0.0003946001 0.0107376140 PI B1 (2) 18 10 0.0151290943 0.4116835842 SG+ A1 (1) 19 11 0.0226178217 0.6154622190 SG+ A1 (1) 20 124 0.0359568978 0.9784369311 PI B2 (3) 21 80 0.0359568978 0.9784369311 PI B1 (2) 22 164 0.0359705589 0.9788086689 DE A2 (4) 23 12 0.0359705589 0.9788086689 DE A1 (1) 24 125 0.0420632321 1.1445987347 PI B2 (3) 25 81 0.0420632321 1.1445987347 PI B1 (2) 26 13 0.0435517436 1.1851031919 SG+ A1 (1) 27 14 0.0556116439 1.5132697635 SG+ A1 (1) 28 15 0.0822784084 2.2389093169 DE A1 (1) 29 165 0.0822784084 2.2389093169 DE A2 (4) 30 16 0.1084457769 2.9509596144 SG+ A1 (1) 31 126 0.1239787007 3.3736319571 PI B2 (3) 32 82 0.1239787007 3.3736319571 PI B1 (2) 33 17 0.1314488588 3.5769052945 SG+ A1 (1) 34 127 0.1542756617 4.1980541796 PI B2 (3) 35 83 0.1542756617 4.1980541796 PI B1 (2) 36 18 0.1547922997 4.2121126152 SG+ A1 (1) 37 128 0.1592868171 4.3344146518 PI B2 (3) 38 84 0.1592868171 4.3344146519 PI B1 (2) 39 129 0.1619083212 4.4057494028 PH B2 (3) 40 85 0.1619083212 4.4057494028 PH B1 (2) 41 166 0.1632864069 4.4432490218 DE A2 (4) 42 19 0.1632864069 4.4432490218 DE A1 (1) 43 20 0.1779214374 4.8414884492 SG+ A1 (1) 44 167 0.1789832762 4.8703825512 DE A2 (4) 45 21 0.1789832762 4.8703825512 DE A1 (1) 46 130 0.2311452082 6.2897808808 PI B2 (3) 47 86 0.2311452082 6.2897808810 PI B1 (2) 48 22 0.2767431627 7.5305643041 SG+ A1 (1) 49 131 0.3384827116 9.2105828389 PI B2 (3) 50 87 0.3384827116 9.2105828389 PI B1 (2) 51 23 0.3432846395 9.3412499402 SG+ A1 (1) 52 24 0.4099218837 11.1545415421 SG+ A1 (1) 53 25 0.4320609597 11.7569764261 SG+ A1 (1) 54 168 0.4666474150 12.6981217216 DE A2 (4) 55 26 0.4666474150 12.6981217216 DE A1 (1) 56 132 0.4689439972 12.7606149017 PI B2 (3) 57 88 0.4689439972 12.7606149017 PI B1 (2) 58 27 0.4697332360 12.7820911793 PI A1 (1) 59 169 0.4697332360 12.7820911793 PI A2 (4) 60 170 0.4738676700 12.8945948493 DE A2 (4) 61 28 0.4738676700 12.8945948493 DE A1 (1) 62 89 0.4811944798 13.0939674785 PH B1 (2) 63 133 0.4811944798 13.0939674785 PH B2 (3) 64 29 0.4944214703 13.4538921899 SG+ A1 (1) 65 134 0.5010536214 13.6343621964 PI B2 (3) 66 90 0.5010536214 13.6343621964 PI B1 (2) 67 135 0.5608062299 15.2603133341 PI B2 (3) 68 91 0.5608062299 15.2603133361 PI B1 (2) 69 30 0.5870823766 15.9753236379 SG+ A1 (1) 70 136 0.6196002441 16.8601797978 PH B2 (3) 71 92 0.6196002441 16.8601797978 PH B1 (2) 72 31 0.6229880267 16.9523660486 DE A1 (1) 73 171 0.6229880267 16.9523660486 DE A2 (4) 74 32 0.6793266345 18.4854175060 SG+ A1 (1) 75 93 0.8344992031 22.7078777624 PI B1 (2) 76 137 0.8344992031 22.7078777624 PI B2 (3) 77 33 0.9088700210 24.7316106018 SG+ A1 (1) 78 138 0.9764742660 26.5712156318 PI B2 (3) 79 94 0.9764742660 26.5712156318 PI B1 (2) 80 172 1.0171297924 27.6775087474 DE A2 (4) 81 34 1.0171297924 27.6775087474 DE A1 (1) 82 35 1.0403552899 28.3095066663 SG+ A1 (1) 83 36 1.2704597654 34.5709677706 SG+ A1 (1) 84 139 1.3833882098 37.6439069688 PI B2 (3) 85 95 1.3833882098 37.6439069688 PI B1 (2) 86 173 1.4165234966 38.5455639611 DE A2 (4) 87 37 1.4165234966 38.5455639611 DE A1 (1) 88 38 1.5614125846 42.4881964852 SG+ A1 (1) 89 140 1.6533594067 44.9901967135 PI B2 (3) 90 96 1.6533594067 44.9901967136 PI B1 (2) 91 39 1.7038956420 46.3653575894 SG+ A1 (1) 92 141 1.7350440149 47.2129479057 PI B2 (3) 93 97 1.7350440151 47.2129479109 PI B1 (2) 94 174 1.9267031773 52.4282588564 DE A2 (4) 95 40 1.9267031773 52.4282588564 DE A1 (1) 96 41 1.9313893985 52.5557774178 SG+ A1 (1) 97 142 1.9335259614 52.6139162486 PH B2 (3) 98 98 1.9335259614 52.6139162486 PH B1 (2) 99 42 1.9619249903 53.3866931141 PI A1 (1) 100 175 1.9619249903 53.3866931141 PI A2 (4) 101 143 1.9905794864 54.1664215913 PI B2 (3) 102 99 1.9905794864 54.1664215914 PI B1 (2) 103 43 2.0862660729 56.7701859852 SG+ A1 (1) 104 176 2.1363118510 58.1320008386 DE A2 (4) 105 44 2.1363118510 58.1320008386 DE A1 (1) 106 45 2.1371328990 58.1543426919 SG+ A1 (1) 107 144 2.1612179388 58.8097299427 PH B2 (3) 108 100 2.1612179388 58.8097299427 PH B1 (2) 109 145 2.1653101197 58.9210838472 PI B2 (3) 110 101 2.1653101197 58.9210838474 PI B1 (2) 111 102 2.2972287408 62.5107720236 PH B1 (2) 112 146 2.2972287408 62.5107720236 PH B2 (3) 113 177 2.4809321843 67.5095968552 DE A2 (4) 114 46 2.4809321843 67.5095968552 DE A1 (1) 115 47 2.5650631156 69.7989158848 SG+ A1 (1) 116 147 2.7049407359 73.6051794386 PI B2 (3) 117 103 2.7049407359 73.6051794387 PI B1 (2) 118 178 2.7936432362 76.0188971839 DE A2 (4) 119 48 2.7936432362 76.0188971839 DE A1 (1) 120 49 2.9851508636 81.2300846564 SG+ A1 (1) 121 50 3.2538580467 88.5419788375 SG+ A1 (1) 122 148 3.4478570977 93.8209613929 PI B2 (3) 123 104 3.4478570977 93.8209613929 PI B1 (2) 124 179 4.0886819012 111.2586908152 DE A2 (4) 125 51 4.0886819012 111.2586908152 DE A1 (1) 126 149 4.1920729542 114.0721043986 PI B2 (3) 127 105 4.1920729542 114.0721043987 PI B1 (2) 128 106 4.4490635916 121.0651751633 PI B1 (2) 129 150 4.4490635916 121.0651751633 PI B2 (3) 130 52 4.4904987670 122.1926836064 SG+ A1 (1) 131 53 5.1060404857 138.9424253119 SG+ A1 (1) 132 151 5.2206396781 142.0608278732 PI B2 (3) 133 107 5.2206396781 142.0608278742 PI B1 (2) 134 54 5.3226605110 144.8369558738 SG+ A1 (1) 135 55 5.9001481794 160.5511942277 SG+ A1 (1) 136 56 6.5358356136 177.8491287212 SG+ A1 (1) 137 108 6.6318916196 180.4629455273 PH B1 (2) 138 152 6.6318916196 180.4629455273 PH B2 (3) 139 57 6.7058889519 182.4765153074 DE A1 (1) 140 180 6.7058889519 182.4765153074 DE A2 (4) 141 153 6.7157392919 182.7445566869 PH B2 (3) 142 109 6.7157392919 182.7445566869 PH B1 (2) 143 58 6.8061805784 185.2055892090 DE A1 (1) 144 181 6.8061805784 185.2055892090 DE A2 (4) 145 154 6.8402089453 186.1315481455 PI B2 (3) 146 110 6.8402089453 186.1315481455 PI B1 (2) 147 155 6.9850748918 190.0735509594 PI B2 (3) 148 111 6.9850748918 190.0735509594 PI B1 (2) 149 59 7.1172444264 193.6700668386 SG+ A1 (1) 150 60 7.2640365079 197.6644824468 DE A1 (1) 151 182 7.2640365079 197.6644824469 DE A2 (4) 152 61 7.6220158809 207.4055964152 SG+ A1 (1) 153 156 7.6554875414 208.3164066021 PI B2 (3) 154 112 7.6554875414 208.3164066021 PI B1 (2) 155 62 7.7773039494 211.6311995856 PI A1 (1) 156 183 7.7773039494 211.6311995856 PI A2 (4) 157 113 7.7979836854 212.1939238115 PH B1 (2) 158 157 7.7979836854 212.1939238115 PH B2 (3) 159 63 7.8525638055 213.6791243856 DE A1 (1) 160 184 7.8525638055 213.6791243856 DE A2 (4) 161 64 7.8698914847 214.1506345057 SG+ A1 (1) 162 158 7.9411088573 216.0885577372 PI B2 (3) 163 114 7.9411088573 216.0885577372 PI B1 (2) 164 65 8.6327044934 234.9078317481 SG+ A1 (1) 165 185 11.6849512465 317.9636883800 DE A2 (4) 166 66 11.6849512465 317.9636883801 DE A1 (1) 167 159 11.7880661610 320.7695878529 PI B2 (3) 168 115 11.7880661611 320.7695878529 PI B1 (2) 169 67 12.2702427659 333.8902803153 SG+ A1 (1) 170 116 15.6985193666 427.1784292981 PI B1 (2) 171 160 15.6985193667 427.1784293000 PI B2 (3) 172 68 15.9285225423 433.4371338945 SG+ A1 (1) 173 117 19.3203721423 525.7340537949 PI B1 (2) 174 161 19.3203721423 525.7340537949 PI B2 (3) 175 69 20.0576966692 545.7976741867 SG+ A1 (1) 176 70 22.9338664321 624.0622323270 SG+ A1 (1) 177 186 30.3137023139 824.8777759359 DE A2 (4) 178 71 30.3137023139 824.8777759360 DE A1 (1) 179 162 30.4335009782 828.1376633227 PI B2 (3) 180 118 30.4335009782 828.1376633227 PI B1 (2) 181 72 30.5681635670 831.8020186565 SG+ A1 (1) 182 73 34.4812635514 938.2828826141 SG+ A1 (1) 183 163 90.6652775286 2467.1276278985 PI B2 (3) 184 119 90.6652775286 2467.1276278985 PI B1 (2) 185 74 91.2000060508 2481.6783307307 SG+ A1 (1) 186 75 108.2173186399 2944.7429480290 SG+ A1 (1) ORBITAL EIGENVALUES ( BETA) (1H = 27.2113834 eV) MO # E(hartree) E(eV) FULLSYM COMPSYM ---- -------------------- -------------------- ------- --------- 1 1 -165.9454668766 -4515.6057226698 SG+ A1 (1) 2 2 -20.4740251018 -557.1265467858 SG+ A1 (1) 3 3 -19.1376379499 -520.7616036264 SG+ A1 (1) 4 120 -15.7265994863 -427.9425281992 PI B2 (3) 5 76 -15.7265994863 -427.9425281992 PI B1 (2) 6 4 -15.7236849569 -427.8632198242 SG+ A1 (1) 7 5 -2.6086545164 -70.9850982039 SG+ A1 (1) 8 6 -1.6446048615 -44.7519734271 SG+ A1 (1) 9 121 -1.6192088402 -44.0609125551 PI B2 (3) 10 77 -1.6192088402 -44.0609125551 PI B1 (2) 11 7 -1.1179977990 -30.4222667494 SG+ A1 (1) 12 8 -0.4344638646 -11.8223627934 SG+ A1 (1) 13 78 -0.4222699933 -11.4905506856 PI B1 (2) 14 122 -0.4222699933 -11.4905506856 PI B2 (3) +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 15 9 -0.0116395597 -0.3167285218 SG+ A1 (1) 16 123 0.0162267221 0.4415515568 PI B2 (3) 17 79 0.0162267221 0.4415515568 PI B1 (2) 18 10 0.0226818702 0.6172050652 SG+ A1 (1) 19 11 0.0306139897 0.8330490114 SG+ A1 (1) 20 164 0.0371900634 1.0119930742 DE A2 (4) 21 12 0.0371900634 1.0119930742 DE A1 (1) 22 124 0.0418257672 1.1381369882 PI B2 (3) 23 80 0.0418257672 1.1381369882 PI B1 (2) 24 13 0.0448786436 1.2212099780 SG+ A1 (1) 25 125 0.0595840843 1.6213653627 PI B2 (3) 26 81 0.0595840843 1.6213653627 PI B1 (2) 27 14 0.0780776266 2.1246002326 SG+ A1 (1) 28 165 0.0982846797 2.6744621019 DE A2 (4) 29 15 0.0982846797 2.6744621019 DE A1 (1) 30 16 0.1277849425 3.4772050642 SG+ A1 (1) 31 82 0.1337878815 3.6405533371 PI B1 (2) 32 126 0.1337878815 3.6405533371 PI B2 (3) 33 17 0.1420517208 3.8654238371 SG+ A1 (1) 34 127 0.1572171018 4.2780948349 PI B2 (3) 35 83 0.1572171018 4.2780948349 PI B1 (2) 36 18 0.1591838810 4.3316136159 SG+ A1 (1) 37 128 0.1649279857 4.4879186521 PH B2 (3) 38 84 0.1649279857 4.4879186521 PH B1 (2) 39 166 0.1685375178 4.5861390133 DE A2 (4) 40 19 0.1685375178 4.5861390134 DE A1 (1) 41 129 0.1736086183 4.7241306750 PI B2 (3) 42 85 0.1736086183 4.7241306751 PI B1 (2) 43 167 0.1825334077 4.9669865396 DE A2 (4) 44 20 0.1825334077 4.9669865396 DE A1 (1) 45 21 0.1902086569 5.1758406886 SG+ A1 (1) 46 130 0.2405895201 6.5467736730 PI B2 (3) 47 86 0.2405895201 6.5467736732 PI B1 (2) 48 22 0.2812998280 7.6545574689 SG+ A1 (1) 49 131 0.3396433774 9.2421661610 PI B2 (3) 50 87 0.3396433774 9.2421661610 PI B1 (2) 51 23 0.3521293276 9.5819261406 SG+ A1 (1) 52 24 0.4236810953 11.5289487231 SG+ A1 (1) 53 25 0.4419369398 12.0257155086 SG+ A1 (1) 54 168 0.4736944321 12.8898808076 DE A2 (4) 55 26 0.4736944321 12.8898808076 DE A1 (1) 56 169 0.4751000667 12.9281300685 PI A2 (4) 57 27 0.4751000667 12.9281300685 PI A1 (1) 58 132 0.4772807833 12.9874703837 PI B2 (3) 59 88 0.4772807833 12.9874703837 PI B1 (2) 60 170 0.4854428291 13.2095709427 DE A2 (4) 61 28 0.4854428291 13.2095709428 DE A1 (1) 62 89 0.4877312628 13.2718423880 PH B1 (2) 63 133 0.4877312628 13.2718423880 PH B2 (3) 64 29 0.5121166801 13.9354033269 SG+ A1 (1) 65 134 0.5179218762 14.0933707434 PI B2 (3) 66 90 0.5179218762 14.0933707434 PI B1 (2) 67 135 0.5771134214 15.7040545754 PI B2 (3) 68 91 0.5771134215 15.7040545767 PI B1 (2) 69 30 0.5979959928 16.2722982315 SG+ A1 (1) 70 136 0.6336221485 17.2417352129 PH B2 (3) 71 92 0.6336221485 17.2417352129 PH B1 (2) 72 31 0.6355008624 17.2928576179 DE A1 (1) 73 171 0.6355008624 17.2928576179 DE A2 (4) 74 32 0.6901544393 18.7800570521 SG+ A1 (1) 75 93 0.8414557002 22.8971736720 PI B1 (2) 76 137 0.8414557002 22.8971736720 PI B2 (3) 77 33 0.9143668877 24.8811879491 SG+ A1 (1) 78 138 0.9770635387 26.5872505589 PI B2 (3) 79 94 0.9770635387 26.5872505589 PI B1 (2) 80 172 1.0197371989 27.7484598859 DE A2 (4) 81 34 1.0197371989 27.7484598859 DE A1 (1) 82 35 1.0454218096 28.4473736746 SG+ A1 (1) 83 36 1.2731178189 34.6432970845 SG+ A1 (1) 84 139 1.3878366727 37.7649557973 PI B2 (3) 85 95 1.3878366727 37.7649557973 PI B1 (2) 86 173 1.4249000946 38.7735027804 DE A2 (4) 87 37 1.4249000946 38.7735027805 DE A1 (1) 88 38 1.5729735494 42.8027863320 SG+ A1 (1) 89 96 1.6578921327 45.1135384585 PI B1 (2) 90 140 1.6578921327 45.1135384585 PI B2 (3) 91 39 1.7122050264 46.5914674323 SG+ A1 (1) 92 141 1.7428091003 47.4242466216 PI B2 (3) 93 97 1.7428091004 47.4242466248 PI B1 (2) 94 174 1.9304782111 52.5309827486 DE A2 (4) 95 40 1.9304782111 52.5309827486 DE A1 (1) 96 41 1.9376584665 52.7263674309 SG+ A1 (1) 97 142 1.9398960792 52.7872559661 PH B2 (3) 98 98 1.9398960792 52.7872559661 PH B1 (2) 99 42 1.9705004467 53.6200431450 PI A1 (1) 100 175 1.9705004467 53.6200431450 PI A2 (4) 101 143 1.9968254938 54.3363840943 PI B2 (3) 102 99 1.9968254938 54.3363840943 PI B1 (2) 103 43 2.0928809762 56.9501866549 SG+ A1 (1) 104 44 2.1375216999 58.1649225028 SG+ A1 (1) 105 176 2.1424204677 58.2982247512 DE A2 (4) 106 45 2.1424204677 58.2982247512 DE A1 (1) 107 144 2.1659278246 58.9378924514 PH B2 (3) 108 100 2.1659278246 58.9378924514 PH B1 (2) 109 145 2.1682141991 59.0001078656 PI B2 (3) 110 101 2.1682141991 59.0001078656 PI B1 (2) 111 102 2.2991330786 62.5625916901 PH B1 (2) 112 146 2.2991330786 62.5625916901 PH B2 (3) 113 177 2.4779902374 67.4295424123 DE A2 (4) 114 46 2.4779902374 67.4295424123 DE A1 (1) 115 47 2.5678719034 69.8753468867 SG+ A1 (1) 116 147 2.7048462731 73.6026089759 PI B2 (3) 117 103 2.7048462731 73.6026089760 PI B1 (2) 118 178 2.7955935879 76.0719689496 DE A2 (4) 119 48 2.7955935879 76.0719689496 DE A1 (1) 120 49 2.9867071957 81.2724346047 SG+ A1 (1) 121 50 3.2535813041 88.5344482885 SG+ A1 (1) 122 148 3.4493568255 93.8617710631 PI B2 (3) 123 104 3.4493568255 93.8617710631 PI B1 (2) 124 179 4.0915507844 111.3367570946 DE A2 (4) 125 51 4.0915507844 111.3367570946 DE A1 (1) 126 149 4.1953150757 114.1603270087 PI B2 (3) 127 105 4.1953150757 114.1603270087 PI B1 (2) 128 106 4.4444693807 120.9401603274 PI B1 (2) 129 150 4.4444693807 120.9401603274 PI B2 (3) 130 52 4.4944796165 122.3010080276 SG+ A1 (1) 131 53 5.1053675963 138.9241150600 SG+ A1 (1) 132 151 5.2238667915 142.1486420952 PI B2 (3) 133 107 5.2238667916 142.1486420960 PI B1 (2) 134 54 5.3280803829 144.9844380864 SG+ A1 (1) 135 55 5.8983172285 160.5013715201 SG+ A1 (1) 136 56 6.5387584780 177.9286639046 SG+ A1 (1) 137 152 6.6286592939 180.3749894737 PH B2 (3) 138 108 6.6286592939 180.3749894737 PH B1 (2) 139 57 6.7050123384 182.4526614416 DE A1 (1) 140 180 6.7050123384 182.4526614416 DE A2 (4) 141 153 6.7174043703 182.7898657726 PH B2 (3) 142 109 6.7174043703 182.7898657726 PH B1 (2) 143 58 6.8068484363 185.2237625446 DE A1 (1) 144 181 6.8068484363 185.2237625446 DE A2 (4) 145 154 6.8376976698 186.0632128662 PI B2 (3) 146 110 6.8376976698 186.0632128662 PI B1 (2) 147 155 6.9866455879 190.1162917714 PI B2 (3) 148 111 6.9866455879 190.1162917714 PI B1 (2) 149 59 7.1160790952 193.6383565639 SG+ A1 (1) 150 60 7.2580075042 197.5004249181 DE A1 (1) 151 182 7.2580075042 197.5004249181 DE A2 (4) 152 61 7.6229438721 207.4308483416 SG+ A1 (1) 153 156 7.6532381254 208.2551968826 PI B2 (3) 154 112 7.6532381254 208.2551968826 PI B1 (2) 155 62 7.7781897290 211.6553028738 PI A1 (1) 156 183 7.7781897290 211.6553028738 PI A2 (4) 157 113 7.7992952283 212.2296127081 PH B1 (2) 158 157 7.7992952283 212.2296127081 PH B2 (3) 159 63 7.8553712607 213.7555191230 DE A1 (1) 160 184 7.8553712607 213.7555191230 DE A2 (4) 161 64 7.8703324849 214.1626347320 SG+ A1 (1) 162 158 7.9449829375 216.1939768186 PI B2 (3) 163 114 7.9449829375 216.1939768186 PI B1 (2) 164 65 8.6352816147 234.9779587859 SG+ A1 (1) 165 185 11.6862176656 317.9981493943 DE A2 (4) 166 66 11.6862176656 317.9981493944 DE A1 (1) 167 159 11.7901829487 320.8271885732 PI B2 (3) 168 115 11.7901829487 320.8271885733 PI B1 (2) 169 67 12.2738024894 333.9871453154 SG+ A1 (1) 170 116 15.6996937541 427.2103860052 PI B1 (2) 171 160 15.6996937541 427.2103860066 PI B2 (3) 172 68 15.9323821925 433.5421603166 SG+ A1 (1) 173 117 19.3168519847 525.6382654363 PI B1 (2) 174 161 19.3168519847 525.6382654363 PI B2 (3) 175 69 20.0539066122 545.6945414917 SG+ A1 (1) 176 70 22.9309941336 623.9840731137 SG+ A1 (1) 177 186 30.3102814111 824.7846884406 DE A2 (4) 178 71 30.3102814111 824.7846884406 DE A1 (1) 179 162 30.4297761489 828.0363055650 PI B2 (3) 180 118 30.4297761489 828.0363055650 PI B1 (2) 181 72 30.5645340387 831.7032541702 SG+ A1 (1) 182 73 34.4839201711 938.3551729107 SG+ A1 (1) 183 163 90.6641895665 2467.0980229446 PI B2 (3) 184 119 90.6641895665 2467.0980229447 PI B1 (2) 185 74 91.1987911796 2481.6452724043 SG+ A1 (1) 186 75 108.2163834671 2944.7175006853 SG+ A1 (1) Total execution time (s): 40.41 Initial computations: 5.09 Hessian: 26.73 Optimization: 6.54 VSCF finished. @CHECKOUT-I, Total execution time (CPU/WALL): 40.41/ 16.90 seconds. --executable xqcscf finished with status 0 in 16.91 seconds (walltime). --invoking executable-- /home2/stevecoy/Public/s/cfour21i/bin/xvtran @GETMEM-I, Allocated 9536 MB of main memory. Partial UHF integral transformation Transformation of IIII integrals : 2 passes through the AO integral file were required. 2606622 AO integrals were read. 1827329 MO integrals (Spin case AAAA) were written to HF2AA. 1672237 MO integrals (Spin case BBBB) were written to HF2BB. 3500853 MO integrals (Spin case AABB) were written to HF2AB. Transformation of IIJJ integrals : 2 passes through the AO integral file were required. 5678197 AO integrals were read. 2275286 MO integrals (Spin case AAAA) were written to HF2AA. 2133936 MO integrals (Spin case BBBB) were written to HF2BB. 4409569 MO integrals (Spin case AABB) were written to HF2AB. Transformation of IJIJ integrals : 2 passes through the AO integral file were required. 10778538 AO integrals were read. 4385270 MO integrals (Spin case AAAA) were written to HF2AA. 4109838 MO integrals (Spin case BBBB) were written to HF2BB. 8494442 MO integrals (Spin case AABB) were written to HF2AB. Transformation of IJKL integrals : 2 passes through the AO integral file were required. 7555064 AO integrals were read. 2290847 MO integrals (Spin case AAAA) were written to HF2AA. 2174389 MO integrals (Spin case BBBB) were written to HF2BB. 4465365 MO integrals (Spin case AABB) were written to HF2AB. Summary of active molecular orbitals: ------------------------------------------------------------------------ * Spin case alpha * Index Eigenvalue Symmetry Index Eigenvalue Symmetry ------------------------------------------------------------------------ 1 -165.9472803 1 94 0.5608062 2 2 -20.4699287 1 95 0.6196002 2 3 -19.1414429 1 96 0.8344992 2 4 -15.7271581 1 97 0.9764743 2 5 -2.6206616 1 98 1.3833882 2 6 -1.6610414 1 99 1.6533594 2 7 -1.1062287 1 100 1.7350440 2 8 -0.4226671 1 101 1.9335260 2 9 -0.2495406 1 102 1.9905795 2 10 -15.7282138 2 103 2.1612179 2 11 -1.6245699 2 104 2.1653101 2 12 -0.4114222 2 105 2.2972287 2 13 -15.7282138 3 106 2.7049407 2 14 -1.6245699 3 107 3.4478571 2 15 -0.4114222 3 108 4.1920730 2 16 0.0151291 1 109 4.4490636 2 17 0.0226178 1 110 5.2206397 2 18 0.0359706 1 111 6.6318916 2 19 0.0435517 1 112 6.7157393 2 20 0.0556116 1 113 6.8402089 2 21 0.0822784 1 114 6.9850749 2 22 0.1084458 1 115 7.6554875 2 23 0.1314489 1 116 7.7979837 2 24 0.1547923 1 117 7.9411089 2 25 0.1632864 1 118 11.7880662 2 26 0.1779214 1 119 15.6985194 2 27 0.1789833 1 120 19.3203721 2 28 0.2767432 1 121 30.4335010 2 29 0.3432846 1 122 90.6652775 2 30 0.4099219 1 123 0.0003946 3 31 0.4320610 1 124 0.0359569 3 32 0.4666474 1 125 0.0420632 3 33 0.4697332 1 126 0.1239787 3 34 0.4738677 1 127 0.1542757 3 35 0.4944215 1 128 0.1592868 3 36 0.5870824 1 129 0.1619083 3 37 0.6229880 1 130 0.2311452 3 38 0.6793266 1 131 0.3384827 3 39 0.9088700 1 132 0.4689440 3 40 1.0171298 1 133 0.4811945 3 41 1.0403553 1 134 0.5010536 3 42 1.2704598 1 135 0.5608062 3 43 1.4165235 1 136 0.6196002 3 44 1.5614126 1 137 0.8344992 3 45 1.7038956 1 138 0.9764743 3 46 1.9267032 1 139 1.3833882 3 47 1.9313894 1 140 1.6533594 3 48 1.9619250 1 141 1.7350440 3 49 2.0862661 1 142 1.9335260 3 50 2.1363119 1 143 1.9905795 3 51 2.1371329 1 144 2.1612179 3 52 2.4809322 1 145 2.1653101 3 53 2.5650631 1 146 2.2972287 3 54 2.7936432 1 147 2.7049407 3 55 2.9851509 1 148 3.4478571 3 56 3.2538580 1 149 4.1920730 3 57 4.0886819 1 150 4.4490636 3 58 4.4904988 1 151 5.2206397 3 59 5.1060405 1 152 6.6318916 3 60 5.3226605 1 153 6.7157393 3 61 5.9001482 1 154 6.8402089 3 62 6.5358356 1 155 6.9850749 3 63 6.7058890 1 156 7.6554875 3 64 6.8061806 1 157 7.7979837 3 65 7.1172444 1 158 7.9411089 3 66 7.2640365 1 159 11.7880662 3 67 7.6220159 1 160 15.6985194 3 68 7.7773039 1 161 19.3203721 3 69 7.8525638 1 162 30.4335010 3 70 7.8698915 1 163 90.6652775 3 71 8.6327045 1 164 0.0359706 4 72 11.6849512 1 165 0.0822784 4 73 12.2702428 1 166 0.1632864 4 74 15.9285225 1 167 0.1789833 4 75 20.0576967 1 168 0.4666474 4 76 22.9338664 1 169 0.4697332 4 77 30.3137023 1 170 0.4738677 4 78 30.5681636 1 171 0.6229880 4 79 34.4812636 1 172 1.0171298 4 80 91.2000061 1 173 1.4165235 4 81 108.2173186 1 174 1.9267032 4 82 0.0003946 2 175 1.9619250 4 83 0.0359569 2 176 2.1363119 4 84 0.0420632 2 177 2.4809322 4 85 0.1239787 2 178 2.7936432 4 86 0.1542757 2 179 4.0886819 4 87 0.1592868 2 180 6.7058890 4 88 0.1619083 2 181 6.8061806 4 89 0.2311452 2 182 7.2640365 4 90 0.3384827 2 183 7.7773039 4 91 0.4689440 2 184 7.8525638 4 92 0.4811945 2 185 11.6849512 4 93 0.5010536 2 186 30.3137023 4 ------------------------------------------------------------------------ ------------------------------------------------------------------------ * Spin case beta * Index Eigenvalue Symmetry Index Eigenvalue Symmetry ------------------------------------------------------------------------ 1 -165.9454669 1 94 0.5771134 2 2 -20.4740251 1 95 0.6336221 2 3 -19.1376379 1 96 0.8414557 2 4 -15.7236850 1 97 0.9770635 2 5 -2.6086545 1 98 1.3878367 2 6 -1.6446049 1 99 1.6578921 2 7 -1.1179978 1 100 1.7428091 2 8 -0.4344639 1 101 1.9398961 2 9 -15.7265995 2 102 1.9968255 2 10 -1.6192088 2 103 2.1659278 2 11 -0.4222700 2 104 2.1682142 2 12 -15.7265995 3 105 2.2991331 2 13 -1.6192088 3 106 2.7048463 2 14 -0.4222700 3 107 3.4493568 2 15 -0.0116396 1 108 4.1953151 2 16 0.0226819 1 109 4.4444694 2 17 0.0306140 1 110 5.2238668 2 18 0.0371901 1 111 6.6286593 2 19 0.0448786 1 112 6.7174044 2 20 0.0780776 1 113 6.8376977 2 21 0.0982847 1 114 6.9866456 2 22 0.1277849 1 115 7.6532381 2 23 0.1420517 1 116 7.7992952 2 24 0.1591839 1 117 7.9449829 2 25 0.1685375 1 118 11.7901829 2 26 0.1825334 1 119 15.6996938 2 27 0.1902087 1 120 19.3168520 2 28 0.2812998 1 121 30.4297761 2 29 0.3521293 1 122 90.6641896 2 30 0.4236811 1 123 0.0162267 3 31 0.4419369 1 124 0.0418258 3 32 0.4736944 1 125 0.0595841 3 33 0.4751001 1 126 0.1337879 3 34 0.4854428 1 127 0.1572171 3 35 0.5121167 1 128 0.1649280 3 36 0.5979960 1 129 0.1736086 3 37 0.6355009 1 130 0.2405895 3 38 0.6901544 1 131 0.3396434 3 39 0.9143669 1 132 0.4772808 3 40 1.0197372 1 133 0.4877313 3 41 1.0454218 1 134 0.5179219 3 42 1.2731178 1 135 0.5771134 3 43 1.4249001 1 136 0.6336221 3 44 1.5729735 1 137 0.8414557 3 45 1.7122050 1 138 0.9770635 3 46 1.9304782 1 139 1.3878367 3 47 1.9376585 1 140 1.6578921 3 48 1.9705004 1 141 1.7428091 3 49 2.0928810 1 142 1.9398961 3 50 2.1375217 1 143 1.9968255 3 51 2.1424205 1 144 2.1659278 3 52 2.4779902 1 145 2.1682142 3 53 2.5678719 1 146 2.2991331 3 54 2.7955936 1 147 2.7048463 3 55 2.9867072 1 148 3.4493568 3 56 3.2535813 1 149 4.1953151 3 57 4.0915508 1 150 4.4444694 3 58 4.4944796 1 151 5.2238668 3 59 5.1053676 1 152 6.6286593 3 60 5.3280804 1 153 6.7174044 3 61 5.8983172 1 154 6.8376977 3 62 6.5387585 1 155 6.9866456 3 63 6.7050123 1 156 7.6532381 3 64 6.8068484 1 157 7.7992952 3 65 7.1160791 1 158 7.9449829 3 66 7.2580075 1 159 11.7901829 3 67 7.6229439 1 160 15.6996938 3 68 7.7781897 1 161 19.3168520 3 69 7.8553713 1 162 30.4297761 3 70 7.8703325 1 163 90.6641896 3 71 8.6352816 1 164 0.0371901 4 72 11.6862177 1 165 0.0982847 4 73 12.2738025 1 166 0.1685375 4 74 15.9323822 1 167 0.1825334 4 75 20.0539066 1 168 0.4736944 4 76 22.9309941 1 169 0.4751001 4 77 30.3102814 1 170 0.4854428 4 78 30.5645340 1 171 0.6355009 4 79 34.4839202 1 172 1.0197372 4 80 91.1987912 1 173 1.4249001 4 81 108.2163835 1 174 1.9304782 4 82 0.0162267 2 175 1.9705004 4 83 0.0418258 2 176 2.1424205 4 84 0.0595841 2 177 2.4779902 4 85 0.1337879 2 178 2.7955936 4 86 0.1572171 2 179 4.0915508 4 87 0.1649280 2 180 6.7050123 4 88 0.1736086 2 181 6.8068484 4 89 0.2405895 2 182 7.2580075 4 90 0.3396434 2 183 7.7781897 4 91 0.4772808 2 184 7.8553713 4 92 0.4877313 2 185 11.6862177 4 93 0.5179219 2 186 30.3102814 4 ------------------------------------------------------------------------ -165.947280272572 -20.4699286660475 -19.1414429486697 -15.7271580860121 -2.62066157274201 -1.66104142881577 -1.10622871015239 -0.422667115009219 -0.249540550667561 -15.7282137985758 -1.62456990991742 -0.411422246849914 -15.7282137985759 -1.62456990991745 -0.411422246849869 1.512909425252611E-002 2.261782173867753E-002 3.597055888452405E-002 4.355174356672307E-002 5.561164389345077E-002 8.227840841485268E-002 0.108445776939741 0.131448858805831 0.154792299727023 0.163286406888045 0.177921437438732 0.178983276210799 0.276743162720448 0.343284639480626 0.409921883725586 0.432060959681981 0.466647414977077 0.469733235955064 0.473867670003759 0.494421470314155 0.587082376631971 0.622988026717228 0.679326634529628 0.908870020984534 1.01712979235657 1.04035528992210 1.27045976540250 1.41652349659973 1.56141258460296 1.70389564204883 1.92670317733362 1.93138939851822 1.96192499033856 2.08626607293976 2.13631185096624 2.13713289901815 2.48093218425589 2.56506311563577 2.79364323623171 2.98515086360531 3.25385804668331 4.08868190123834 4.49049876701146 5.10604048568598 5.32266051103613 5.90014817944595 6.53583561360443 6.70588895188042 6.80618057841802 7.11724442641205 7.26403650785530 7.62201588086669 7.77730394940506 7.85256380554225 7.86989148466805 8.63270449337441 11.6849512465469 12.2702427659494 15.9285225423143 20.0576966692090 22.9338664320536 30.3137023138619 30.5681635670336 34.4812635514176 91.2000060508005 108.217318639851 3.946000792775227E-004 3.595689776879323E-002 4.206323206343105E-002 0.123978700659311 0.154275661693954 0.159286817144962 0.161908321162422 0.231145208183622 0.338482711575381 0.468943997228068 0.481194479752989 0.501053621419673 0.560806229944336 0.619600244130411 0.834499203096210 0.976474265979669 1.38338820983318 1.65335940669442 1.73504401510592 1.93352596136582 1.99057948635594 2.16121793876593 2.16531011971264 2.29722874080611 2.70494073589419 3.44785709766237 4.19207295424243 4.44906359164820 5.22063967810743 6.63189161956796 6.71573929192049 6.84020894525748 6.98507489183268 7.65548754136915 7.79798368544023 7.94110885730177 11.7880661610514 15.6985193666448 19.3203721423019 30.4335009782242 90.6652775286140 3.946000792631591E-004 3.595689776852075E-002 4.206323206336460E-002 0.123978700658736 0.154275661693873 0.159286817139690 0.161908321162410 0.231145208177794 0.338482711572692 0.468943997228008 0.481194479752995 0.501053621419175 0.560806229868954 0.619600244130396 0.834499203096364 0.976474265978167 1.38338820983265 1.65335940669238 1.73504401491446 1.93352596136580 1.99057948635378 2.16121793876590 2.16531011970564 2.29722874080613 2.70494073589226 3.44785709766180 4.19207295424165 4.44906359164825 5.22063967806909 6.63189161956798 6.71573929192047 6.84020894525708 6.98507489183258 7.65548754136879 7.79798368544024 7.94110885730127 11.7880661610484 15.6985193667138 19.3203721423026 30.4335009782238 90.6652775286132 3.597055888451369E-002 8.227840841485343E-002 0.163286406888019 0.178983276210779 0.466647414977074 0.469733235955084 0.473867670003456 0.622988026717230 1.01712979235652 1.41652349659936 1.92670317733361 1.96192499033857 2.13631185096620 2.48093218425582 2.79364323623136 4.08868190123559 6.70588895188049 6.80618057841814 7.26403650785558 7.77730394940523 7.85256380554230 11.6849512465436 30.3137023138609 -165.945466876550 -20.4740251017815 -19.1376379499470 -15.7236849569450 -2.60865451639859 -1.64460486147590 -1.11799779901611 -0.434463864613283 -15.7265994862710 -1.61920884019090 -0.422269993285575 -15.7265994862710 -1.61920884019096 -0.422269993285513 -1.163955970717424E-002 2.268187016276270E-002 3.061398971115987E-002 3.719006341221911E-002 4.487864361999958E-002 7.807762660737459E-002 9.828467970718592E-002 0.127784942541005 0.142051720793776 0.159183880961590 0.168537517770986 0.182533407675151 0.190208656888737 0.281299827957709 0.352129327632470 0.423681095284643 0.441936939840921 0.473694432147244 0.475100066707355 0.485442829149044 0.512116680070174 0.597995992789578 0.635500862404568 0.690154439267431 0.914366887685526 1.01973719887699 1.04542180955821 1.27311781894007 1.42490009458513 1.57297354944459 1.71220502638071 1.93047821113717 1.93765846652491 1.97050044669734 2.09288097623590 2.13752169993528 2.14242046772196 2.47799023743534 2.56787190344270 2.79559358785033 2.98670719566092 3.25358130408218 4.09155078439048 4.49447961648333 5.10536759627032 5.32808038294698 5.89831722852176 6.53875847798913 6.70501233838694 6.80684843625489 7.11607909519027 7.25800750424444 7.62294387214432 7.77818972900215 7.85537126065341 7.87033248489727 8.63528161474776 11.6862176655983 12.2738024894187 15.9323821925425 20.0539066121764 22.9309941336425 30.3102814111471 30.5645340387280 34.4839201710956 91.1987911795861 108.216383467123 1.622672211629233E-002 4.182576723421799E-002 5.958408430999223E-002 0.133787881477027 0.157217101830093 0.164927985692894 0.173608618338099 0.240589520088636 0.339643377374466 0.477280783295737 0.487731262790526 0.517921876159208 0.577113421462275 0.633622148476518 0.841455700189856 0.977063538744051 1.38783667269741 1.65789213268988 1.74280910042938 1.93989607915615 1.99682549378610 2.16592782458023 2.16821419912258 2.29913307862457 2.70484627312103 3.44935682553837 4.19531507570131 4.44446938068672 5.22386679157330 6.62865929387764 6.71740437028113 6.83769766979813 6.98664558786831 7.65323812543204 7.79929522833872 7.94498293749352 11.7901829487027 15.6996937540924 19.3168519846844 30.4297761489424 90.6641895665125 1.622672211624608E-002 4.182576723421513E-002 5.958408430955348E-002 0.133787881477045 0.157217101829499 0.164927985692887 0.173608618334674 0.240589520084073 0.339643377372678 0.477280783295658 0.487731262790530 0.517921876158741 0.577113421413802 0.633622148476512 0.841455700190597 0.977063538743480 1.38783667269740 1.65789213269002 1.74280910031105 1.93989607915613 1.99682549378433 2.16592782458023 2.16821419911952 2.29913307862457 2.70484627311951 3.44935682553830 4.19531507570107 4.44446938068757 5.22386679154209 6.62865929387763 6.71740437028112 6.83769766979777 6.98664558786822 7.65323812543172 7.79929522833877 7.94498293749318 11.7901829486995 15.6996937541428 19.3168519846852 30.4297761489420 90.6641895665117 3.719006341220437E-002 9.828467970714826E-002 0.168537517770930 0.182533407675077 0.473694432147220 0.475100066707341 0.485442829148578 0.635500862404601 1.01973719887669 1.42490009458432 1.93047821113714 1.97050044669736 2.14242046772189 2.47799023743516 2.79559358785006 4.09155078438826 6.70501233838703 6.80684843625502 7.25800750424473 7.77818972900223 7.85537126065344 11.6862176655931 30.3102814111461 @CHECKOUT-I, Total execution time (CPU/WALL): 8.32/ 3.76 seconds. --executable xvtran finished with status 0 in 3.78 seconds (walltime). --invoking executable-- /home2/stevecoy/Public/s/cfour21i/bin/xintprc @GETMEM-I, Allocated 9536 MB of main memory. Processing integrals for CCSD calculation. @GMOIAA-I, Processing MO integrals for spin case AA. @GMOIAA-I, Generation of integral list completed. TYPE NUMBER ---- -------- PPPP 0 PPPH 9404612 PPHH 832782 PHPH 454285 PHHH 84599 HHHH 2454 TOTAL 10778732 @GMOIAA-I, Processing MO integrals for spin case BB. @GMOIAA-I, Generation of integral list completed. TYPE NUMBER ---- -------- PPPP 0 PPPH 8890035 PPHH 729593 PHPH 400311 PHHH 68640 HHHH 1821 TOTAL 10090400 @GMOIAB-I, Processing MO integrals for spin case AB. TYPE NUMBER ---- -------- PPPP 0 PPPH1H 9498150 PPPH2H 8803833 PPHH 1556416 PHPH1P 396094 PHPH2P 459164 PHHH1P 73438 PHHH2P 79021 HHHH 4113 TOTAL 20870229 @FORMT2-I, Second-order MP correlation energies: ------------------------------------------------ E(SCF) = -834.668332676975 a.u. E2(AA) = -0.128383423948 a.u. E2(BB) = -0.115828850107 a.u. E2(AB) = -0.627332294458 a.u. E2(TOT) = -0.871544568513 a.u. Total MP2 energy = -835.539877245487 a.u. ------------------------------------------------ ---------------------------------------------- Projected spin multiplicities: ---------------------------------------------- <0|S^2|0> = 0.7555465170. <0|S^2 T2|0> = -0.0011466356. Projected <0|S^2 exp(T)|0> = 0.7543998814. Approximate spin mult. = 2.0043950523. ---------------------------------------------- Largest T2 amplitudes for spin case AA: i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 15 12 130 89]-0.03730 [ 15 8 130 26] 0.02069 [ 12 8 89 26] 0.02069 [ 12 8 89 31]-0.01853 [ 15 8 130 31]-0.01853 [ 15 8 130 20]-0.01821 [ 12 8 89 20]-0.01821 [ 15 12 126 89] 0.01763 [ 15 12 130 85] 0.01763 [ 15 8 130 35]-0.01732 [ 12 8 89 35]-0.01732 [ 12 8 89 38]-0.01696 [ 15 8 130 38]-0.01696 [ 12 8 89 29] 0.01371 [ 15 8 130 29] 0.01371 ----------------------------------------------------------------------------- Norm of T2AA vector ( 395433 symmetry allowed elements): 0.1804892986. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case BB: i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 14 11 130 89]-0.03228 [ 14 8 130 27] 0.02078 [ 11 8 89 27] 0.02078 [ 14 8 130 31] 0.01866 [ 11 8 89 31] 0.01866 [ 11 8 89 38]-0.01539 [ 14 8 130 38]-0.01539 [ 14 11 126 89] 0.01462 [ 14 11 130 85] 0.01462 [ 14 8 130 35]-0.01360 [ 11 8 89 35]-0.01360 [ 14 8 130 29] 0.01309 [ 11 8 89 29] 0.01309 [ 14 8 130 20]-0.01300 [ 11 8 89 20]-0.01300 ----------------------------------------------------------------------------- Norm of T2BB vector ( 345654 symmetry allowed elements): 0.1593884337. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 15 14 130 130]-0.04627 [ 12 11 89 89]-0.04627 [ 12 14 89 130]-0.03854 [ 15 11 130 89]-0.03854 [ 12 8 89 27] 0.02344 [ 15 8 130 27] 0.02344 [ 12 11 85 89] 0.02173 [ 15 14 126 130] 0.02173 [ 12 8 89 31] 0.02121 [ 15 8 130 31] 0.02121 [ 12 11 89 85] 0.02065 [ 15 14 130 126] 0.02065 [ 8 14 26 130] 0.02035 [ 8 11 26 89] 0.02035 [ 8 11 31 89]-0.01848 ----------------------------------------------------------------------------- Norm of T2AB vector ( 1612326 symmetry allowed elements): 0.3579811191. ----------------------------------------------------------------------------- @CHECKOUT-I, Total execution time (CPU/WALL): 2.47/ 1.76 seconds. --executable xintprc finished with status 0 in 1.78 seconds (walltime). calling xecc --invoking executable-- /home2/stevecoy/Public/s/cfour21i/bin/xecc @GETMEM-I, Allocated 9536 MB of main memory. CCSD energy will be calculated. AO based algorithm is used. Largest T2 amplitudes for spin case AA: i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 15 12 130 89]-0.03730 [ 15 8 130 26] 0.02069 [ 12 8 89 26] 0.02069 [ 12 8 89 31]-0.01853 [ 15 8 130 31]-0.01853 [ 15 8 130 20]-0.01821 [ 12 8 89 20]-0.01821 [ 15 12 126 89] 0.01763 [ 15 12 130 85] 0.01763 [ 15 8 130 35]-0.01732 [ 12 8 89 35]-0.01732 [ 12 8 89 38]-0.01696 [ 15 8 130 38]-0.01696 [ 12 8 89 29] 0.01371 [ 15 8 130 29] 0.01371 ----------------------------------------------------------------------------- Norm of T2AA vector ( 395433 symmetry allowed elements): 0.1804892986. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case BB: i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 14 11 130 89]-0.03228 [ 14 8 130 27] 0.02078 [ 11 8 89 27] 0.02078 [ 14 8 130 31] 0.01866 [ 11 8 89 31] 0.01866 [ 11 8 89 38]-0.01539 [ 14 8 130 38]-0.01539 [ 14 11 126 89] 0.01462 [ 14 11 130 85] 0.01462 [ 14 8 130 35]-0.01360 [ 11 8 89 35]-0.01360 [ 14 8 130 29] 0.01309 [ 11 8 89 29] 0.01309 [ 14 8 130 20]-0.01300 [ 11 8 89 20]-0.01300 ----------------------------------------------------------------------------- Norm of T2BB vector ( 345654 symmetry allowed elements): 0.1593884337. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 15 14 130 130]-0.04627 [ 12 11 89 89]-0.04627 [ 12 14 89 130]-0.03854 [ 15 11 130 89]-0.03854 [ 12 8 89 27] 0.02344 [ 15 8 130 27] 0.02344 [ 12 11 85 89] 0.02173 [ 15 14 126 130] 0.02173 [ 12 8 89 31] 0.02121 [ 15 8 130 31] 0.02121 [ 12 11 89 85] 0.02065 [ 15 14 130 126] 0.02065 [ 8 14 26 130] 0.02035 [ 8 11 26 89] 0.02035 [ 8 11 31 89]-0.01848 ----------------------------------------------------------------------------- Norm of T2AB vector ( 1612326 symmetry allowed elements): 0.3579811191. ----------------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.1283834 a.u. The BB contribution to the correlation energy is: -0.1158289 a.u. The AB contribution to the correlation energy is: -0.6273323 a.u. The total correlation energy is -0.871544568513 a.u. Resorts of amplitudes and integrals (CPU/WALL): 0.17/ 0.06 seconds. Starting iterative solution of the CC equations. The DIIS procedure is used to accelerate convergence. 5 expansion vectors are used in the DIIS extrapolation. Convergence criterium is 10**(-9). Maximum number of iterations is 100. >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> Iteration Nr. 1 started: Generation of Intermediates required (CPU/WALL): 1.72/ 0.57 seconds. Transformation of t(ab,ij) amplitudes required 0.1 seconds. Contraction of t(mu nu,ij) with AO integrals required 14.2 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar required (CPU/WALL): 15.06/ 14.14 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0001655811-0.0578962907 15 130 T1 BB 0.0001728942-0.0583659030 14 130 T2 AA 0.0000001522 0.0192173882 15 12 130 89 T2 BB 0.0000001612 0.0173370569 14 11 130 89 T2 AB 0.0000000578 0.0172004503 12 14 89 130 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.1092131 a.u. The BB contribution to the correlation energy is: -0.0988274 a.u. The AB contribution to the correlation energy is: -0.6054732 a.u. The total correlation energy is -0.813513681498 a.u. Convergence information after 1 iterations: Largest element of residual vector : -0.58365903E-01. Largest element of DIIS residual : -0.58365903E-01. Iteration Nr. 1 required (CPU/WALL): 16.87/ 14.74 seconds. >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> Iteration Nr. 2 started: Generation of Intermediates required (CPU/WALL): 1.65/ 0.55 seconds. Transformation of t(ab,ij) amplitudes required 0.1 seconds. Contraction of t(mu nu,ij) with AO integrals required 14.5 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar required (CPU/WALL): 15.28/ 14.37 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0001099754 0.0408625867 15 130 T1 BB 0.0001097798 0.0377909190 14 130 T2 AA 0.0000001182-0.0148648522 15 12 130 89 T2 BB 0.0000001275-0.0135468916 14 11 130 89 T2 AB 0.0000000585-0.0200603069 15 14 130 130 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.1189430 a.u. The BB contribution to the correlation energy is: -0.1068271 a.u. The AB contribution to the correlation energy is: -0.6454186 a.u. The total correlation energy is -0.871188689404 a.u. Convergence information after 2 iterations: Largest element of residual vector : 0.40862587E-01. Largest element of DIIS residual : 0.18344756E-01. Iteration Nr. 2 required (CPU/WALL): 17.06/ 14.96 seconds. >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> Iteration Nr. 3 started: Generation of Intermediates required (CPU/WALL): 1.65/ 0.55 seconds. Transformation of t(ab,ij) amplitudes required 0.1 seconds. Contraction of t(mu nu,ij) with AO integrals required 14.6 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar required (CPU/WALL): 15.44/ 14.53 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000404739 0.0117068118 9 20 T1 BB 0.0000407033-0.0124934825 14 130 T2 AA 0.0000000138 0.0016498016 15 12 130 89 T2 BB 0.0000000138 0.0014547308 14 11 130 89 T2 AB 0.0000000069-0.0009075530 15 11 130 88 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.1142331 a.u. The BB contribution to the correlation energy is: -0.1026822 a.u. The AB contribution to the correlation energy is: -0.6323762 a.u. The total correlation energy is -0.849291480226 a.u. Convergence information after 3 iterations: Largest element of residual vector : -0.12493482E-01. Largest element of DIIS residual : 0.11100685E-01. Iteration Nr. 3 required (CPU/WALL): 17.26/ 15.14 seconds. >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> Iteration Nr. 4 started: Generation of Intermediates required (CPU/WALL): 1.64/ 0.55 seconds. Transformation of t(ab,ij) amplitudes required 0.1 seconds. Contraction of t(mu nu,ij) with AO integrals required 14.3 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar required (CPU/WALL): 15.15/ 14.24 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000205960 0.0090044085 9 20 T1 BB 0.0000171382-0.0052106272 14 130 T2 AA 0.0000000097 0.0011380589 15 12 130 89 T2 BB 0.0000000088 0.0009296829 14 11 130 89 T2 AB 0.0000000033 0.0006763549 15 11 130 89 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.1142656 a.u. The BB contribution to the correlation energy is: -0.1026196 a.u. The AB contribution to the correlation energy is: -0.6345684 a.u. The total correlation energy is -0.851453626514 a.u. Convergence information after 4 iterations: Largest element of residual vector : 0.90044085E-02. Largest element of DIIS residual : 0.56075644E-02. Iteration Nr. 4 required (CPU/WALL): 17.01/ 14.86 seconds. >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> Iteration Nr. 5 started: Generation of Intermediates required (CPU/WALL): 1.83/ 0.61 seconds. Transformation of t(ab,ij) amplitudes required 0.1 seconds. Contraction of t(mu nu,ij) with AO integrals required 14.8 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar required (CPU/WALL): 15.67/ 14.74 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000089947 0.0043542986 9 20 T1 BB 0.0000042698-0.0014014311 11 84 T2 AA 0.0000000028-0.0001656405 15 12 130 89 T2 BB 0.0000000024-0.0002479608 14 11 130 89 T2 AB 0.0000000015 0.0002448232 12 8 89 27 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.1145699 a.u. The BB contribution to the correlation energy is: -0.1027827 a.u. The AB contribution to the correlation energy is: -0.6372096 a.u. The total correlation energy is -0.854562257215 a.u. Convergence information after 5 iterations: Largest element of residual vector : 0.43542986E-02. Largest element of DIIS residual : 0.33248260E-02. Iteration Nr. 5 required (CPU/WALL): 17.77/ 15.44 seconds. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 9 20 ] 0.06996 [ 15 130 ]-0.04689 [ 12 89 ]-0.04689 [ 9 16 ] 0.04099 [ 8 20 ]-0.03445 [ 9 26 ]-0.03240 [ 9 17 ]-0.02988 [ 8 26 ] 0.02917 [ 12 87 ] 0.02847 [ 15 128 ] 0.02847 [ 9 19 ]-0.02449 [ 15 126 ] 0.02312 [ 12 85 ] 0.02312 [ 8 23 ] 0.01984 [ 8 28 ]-0.01868 ----------------------------------------------------------------------------- Norm of T1AA vector ( 840 symmetry allowed elements): 0.1585982801. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AA: i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 15 12 130 89]-0.02573 [ 15 8 130 26] 0.01479 [ 12 8 89 26] 0.01479 [ 15 8 130 20]-0.01326 [ 12 8 89 20]-0.01326 [ 15 8 130 31]-0.01264 [ 12 8 89 31]-0.01264 [ 15 8 130 35]-0.01261 [ 12 8 89 35]-0.01261 [ 15 12 126 89] 0.01182 [ 15 12 130 85] 0.01182 [ 12 8 89 38]-0.01178 [ 15 8 130 38]-0.01178 [ 15 8 130 28]-0.01002 [ 12 8 89 28]-0.01002 ----------------------------------------------------------------------------- Norm of T2AA vector ( 395433 symmetry allowed elements): 0.1538578994. ----------------------------------------------------------------------------- Largest T1 amplitudes for spin case BB: i a i a i a ----------------------------------------------------------------------------- [ 14 130 ]-0.05294 [ 11 89 ]-0.05294 [ 8 27 ] 0.04496 [ 8 20 ]-0.03740 [ 11 88 ] 0.03545 [ 14 129 ] 0.03545 [ 14 126 ] 0.02603 [ 11 85 ] 0.02603 [ 8 28 ]-0.02039 [ 8 29 ] 0.01856 [ 8 31 ] 0.01839 [ 8 23 ]-0.01762 [ 8 35 ]-0.01591 [ 14 127 ] 0.01466 [ 11 86 ] 0.01466 ----------------------------------------------------------------------------- Norm of T1BB vector ( 782 symmetry allowed elements): 0.1332695715. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case BB: i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 14 11 130 89]-0.02228 [ 14 8 130 27] 0.01504 [ 11 8 89 27] 0.01504 [ 14 8 130 31] 0.01284 [ 11 8 89 31] 0.01284 [ 14 8 130 38]-0.01054 [ 11 8 89 38]-0.01054 [ 14 11 126 89] 0.00982 [ 14 11 130 85] 0.00982 [ 14 8 130 35]-0.00972 [ 11 8 89 35]-0.00972 [ 14 8 130 20]-0.00960 [ 11 8 89 20]-0.00960 [ 14 8 130 29] 0.00941 [ 11 8 89 29] 0.00941 ----------------------------------------------------------------------------- Norm of T2BB vector ( 345654 symmetry allowed elements): 0.1320195719. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 15 14 130 130]-0.04536 [ 12 11 89 89]-0.04536 [ 12 14 89 130]-0.03179 [ 15 11 130 89]-0.03179 [ 12 11 85 89] 0.02138 [ 15 14 126 130] 0.02138 [ 12 11 89 85] 0.02034 [ 15 14 130 126] 0.02034 [ 15 8 130 27] 0.01940 [ 12 8 89 27] 0.01940 [ 12 11 89 96]-0.01894 [ 15 14 130 137]-0.01894 [ 12 11 96 89]-0.01882 [ 15 14 137 130]-0.01882 [ 8 14 26 130] 0.01691 ----------------------------------------------------------------------------- Norm of T2AB vector ( 1612326 symmetry allowed elements): 0.3602472672. ----------------------------------------------------------------------------- >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> Iteration Nr. 6 started: Generation of Intermediates required (CPU/WALL): 1.64/ 0.55 seconds. Transformation of t(ab,ij) amplitudes required 0.1 seconds. Contraction of t(mu nu,ij) with AO integrals required 14.7 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar required (CPU/WALL): 15.47/ 14.56 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000047368 0.0023504825 9 20 T1 BB 0.0000013086 0.0004136128 8 15 T2 AA 0.0000000022 0.0001410654 15 12 130 82 T2 BB 0.0000000019 0.0001108995 14 11 130 88 T2 AB 0.0000000011 0.0002311521 15 14 123 130 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.1146157 a.u. The BB contribution to the correlation energy is: -0.1028085 a.u. The AB contribution to the correlation energy is: -0.6372325 a.u. The total correlation energy is -0.854656646079 a.u. Convergence information after 6 iterations: Largest element of residual vector : 0.23504825E-02. Largest element of DIIS residual : 0.12057639E-02. Iteration Nr. 6 required (CPU/WALL): 17.38/ 15.20 seconds. >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> Iteration Nr. 7 started: Generation of Intermediates required (CPU/WALL): 1.64/ 0.55 seconds. Transformation of t(ab,ij) amplitudes required 0.1 seconds. Contraction of t(mu nu,ij) with AO integrals required 14.3 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar required (CPU/WALL): 15.14/ 14.23 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000027979 0.0010860596 9 20 T1 BB 0.0000014538 0.0004911145 11 89 T2 AA 0.0000000009-0.0000675726 15 12 130 82 T2 BB 0.0000000006 0.0000334176 14 11 130 84 T2 AB 0.0000000006 0.0001576295 12 11 89 89 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.1146262 a.u. The BB contribution to the correlation energy is: -0.1028163 a.u. The AB contribution to the correlation energy is: -0.6370720 a.u. The total correlation energy is -0.854514560110 a.u. Convergence information after 7 iterations: Largest element of residual vector : 0.10860596E-02. Largest element of DIIS residual : -0.39788332E-03. Iteration Nr. 7 required (CPU/WALL): 17.06/ 14.87 seconds. >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> Iteration Nr. 8 started: Generation of Intermediates required (CPU/WALL): 1.89/ 0.63 seconds. Transformation of t(ab,ij) amplitudes required 0.1 seconds. Contraction of t(mu nu,ij) with AO integrals required 14.8 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar required (CPU/WALL): 15.66/ 14.73 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000014012 0.0003822606 15 130 T1 BB 0.0000009516 0.0003348300 14 130 T2 AA 0.0000000005-0.0000498479 15 12 130 89 T2 BB 0.0000000005-0.0000525832 14 11 130 89 T2 AB 0.0000000002 0.0000307912 12 14 130 89 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.1146744 a.u. The BB contribution to the correlation energy is: -0.1028577 a.u. The AB contribution to the correlation energy is: -0.6370548 a.u. The total correlation energy is -0.854586920742 a.u. Convergence information after 8 iterations: Largest element of residual vector : 0.38226059E-03. Largest element of DIIS residual : -0.28165288E-03. Iteration Nr. 8 required (CPU/WALL): 17.81/ 15.45 seconds. >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> Iteration Nr. 9 started: Generation of Intermediates required (CPU/WALL): 1.64/ 0.55 seconds. Transformation of t(ab,ij) amplitudes required 0.1 seconds. Contraction of t(mu nu,ij) with AO integrals required 14.7 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar required (CPU/WALL): 15.46/ 14.55 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000005307-0.0001560516 9 22 T1 BB 0.0000003059-0.0000791334 11 89 T2 AA 0.0000000002 0.0000182455 15 12 130 89 T2 BB 0.0000000001 0.0000154395 14 11 130 89 T2 AB 0.0000000001-0.0000172882 12 11 82 89 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.1146681 a.u. The BB contribution to the correlation energy is: -0.1028543 a.u. The AB contribution to the correlation energy is: -0.6369502 a.u. The total correlation energy is -0.854472669522 a.u. Convergence information after 9 iterations: Largest element of residual vector : -0.15605164E-03. Largest element of DIIS residual : -0.17599551E-03. Iteration Nr. 9 required (CPU/WALL): 17.36/ 15.19 seconds. >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> Iteration Nr. 10 started: Generation of Intermediates required (CPU/WALL): 1.64/ 0.55 seconds. Transformation of t(ab,ij) amplitudes required 0.1 seconds. Contraction of t(mu nu,ij) with AO integrals required 14.3 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar required (CPU/WALL): 15.13/ 14.21 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000003652-0.0001097912 12 82 T1 BB 0.0000001763 0.0000569234 14 125 T2 AA 0.0000000001-0.0000075558 15 9 123 20 T2 BB 0.0000000001 0.0000049112 14 11 130 89 T2 AB 0.0000000001 0.0000074453 9 8 20 15 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.1146690 a.u. The BB contribution to the correlation energy is: -0.1028530 a.u. The AB contribution to the correlation energy is: -0.6369767 a.u. The total correlation energy is -0.854498688304 a.u. Convergence information after 10 iterations: Largest element of residual vector : -0.10979120E-03. Largest element of DIIS residual : -0.62061022E-04. Iteration Nr. 10 required (CPU/WALL): 17.08/ 14.87 seconds. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 9 20 ] 0.07974 [ 9 16 ] 0.04545 [ 15 130 ]-0.04543 [ 12 89 ]-0.04543 [ 9 26 ]-0.03809 [ 8 20 ]-0.03489 [ 9 17 ]-0.03474 [ 8 26 ] 0.02924 [ 12 87 ] 0.02844 [ 15 128 ] 0.02844 [ 9 19 ]-0.02839 [ 15 126 ] 0.02277 [ 12 85 ] 0.02277 [ 9 24 ]-0.02061 [ 8 23 ] 0.01968 ----------------------------------------------------------------------------- Norm of T1AA vector ( 840 symmetry allowed elements): 0.1671172551. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AA: i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 15 12 130 89]-0.02568 [ 15 8 130 26] 0.01477 [ 12 8 89 26] 0.01477 [ 15 8 130 20]-0.01327 [ 12 8 89 20]-0.01327 [ 12 8 89 31]-0.01264 [ 15 8 130 31]-0.01264 [ 15 8 130 35]-0.01259 [ 12 8 89 35]-0.01259 [ 15 12 126 89] 0.01184 [ 15 12 130 85] 0.01184 [ 12 8 89 38]-0.01179 [ 15 8 130 38]-0.01179 [ 15 8 130 28]-0.00997 [ 12 8 89 28]-0.00997 ----------------------------------------------------------------------------- Norm of T2AA vector ( 395433 symmetry allowed elements): 0.1542897325. ----------------------------------------------------------------------------- Largest T1 amplitudes for spin case BB: i a i a i a ----------------------------------------------------------------------------- [ 14 130 ]-0.05265 [ 11 89 ]-0.05265 [ 8 27 ] 0.04617 [ 8 20 ]-0.03917 [ 11 88 ] 0.03626 [ 14 129 ] 0.03626 [ 14 126 ] 0.02635 [ 11 85 ] 0.02635 [ 8 28 ]-0.02055 [ 8 29 ] 0.01868 [ 8 31 ] 0.01836 [ 8 23 ]-0.01791 [ 8 35 ]-0.01594 [ 8 22 ] 0.01551 [ 11 84 ]-0.01496 ----------------------------------------------------------------------------- Norm of T1BB vector ( 782 symmetry allowed elements): 0.1349358433. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case BB: i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 14 11 130 89]-0.02241 [ 14 8 130 27] 0.01515 [ 11 8 89 27] 0.01515 [ 14 8 130 31] 0.01290 [ 11 8 89 31] 0.01290 [ 14 8 130 38]-0.01061 [ 11 8 89 38]-0.01061 [ 14 11 126 89] 0.00993 [ 14 11 130 85] 0.00993 [ 14 8 130 35]-0.00975 [ 11 8 89 35]-0.00975 [ 14 8 130 20]-0.00973 [ 11 8 89 20]-0.00973 [ 14 8 130 29] 0.00950 [ 11 8 89 29] 0.00950 ----------------------------------------------------------------------------- Norm of T2BB vector ( 345654 symmetry allowed elements): 0.1325360865. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 15 14 130 130]-0.04500 [ 12 11 89 89]-0.04500 [ 12 14 89 130]-0.03167 [ 15 11 130 89]-0.03167 [ 12 11 85 89] 0.02126 [ 15 14 126 130] 0.02126 [ 12 11 89 85] 0.02025 [ 15 14 130 126] 0.02025 [ 15 8 130 27] 0.01943 [ 12 8 89 27] 0.01943 [ 12 11 89 96]-0.01878 [ 15 14 130 137]-0.01878 [ 12 11 96 89]-0.01870 [ 15 14 137 130]-0.01870 [ 8 14 26 130] 0.01689 ----------------------------------------------------------------------------- Norm of T2AB vector ( 1612326 symmetry allowed elements): 0.3598550909. ----------------------------------------------------------------------------- >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> Iteration Nr. 11 started: Generation of Intermediates required (CPU/WALL): 1.91/ 0.64 seconds. Transformation of t(ab,ij) amplitudes required 0.1 seconds. Contraction of t(mu nu,ij) with AO integrals required 14.8 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar required (CPU/WALL): 15.65/ 14.72 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000001174 0.0000340652 9 20 T1 BB 0.0000000839 0.0000317278 11 84 T2 AA 0.0000000001-0.0000045969 12 9 82 20 T2 BB 0.0000000001-0.0000036110 14 11 130 89 T2 AB 0.0000000000-0.0000130577 12 11 89 89 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.1146690 a.u. The BB contribution to the correlation energy is: -0.1028514 a.u. The AB contribution to the correlation energy is: -0.6369939 a.u. The total correlation energy is -0.854514328737 a.u. Convergence information after 11 iterations: Largest element of residual vector : 0.34065224E-04. Largest element of DIIS residual : 0.31130493E-04. Iteration Nr. 11 required (CPU/WALL): 17.83/ 15.45 seconds. >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> Iteration Nr. 12 started: Generation of Intermediates required (CPU/WALL): 1.64/ 0.55 seconds. Transformation of t(ab,ij) amplitudes required 0.1 seconds. Contraction of t(mu nu,ij) with AO integrals required 14.6 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar required (CPU/WALL): 15.45/ 14.54 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000799-0.0000229210 8 20 T1 BB 0.0000000581 0.0000185620 8 27 T2 AA 0.0000000000 0.0000042359 15 12 130 89 T2 BB 0.0000000000 0.0000042165 14 11 130 89 T2 AB 0.0000000000-0.0000026135 8 8 16 15 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.1146658 a.u. The BB contribution to the correlation energy is: -0.1028475 a.u. The AB contribution to the correlation energy is: -0.6369901 a.u. The total correlation energy is -0.854503423229 a.u. Convergence information after 12 iterations: Largest element of residual vector : -0.22921014E-04. Largest element of DIIS residual : 0.22788789E-04. Iteration Nr. 12 required (CPU/WALL): 17.36/ 15.18 seconds. >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> Iteration Nr. 13 started: Generation of Intermediates required (CPU/WALL): 1.64/ 0.55 seconds. Transformation of t(ab,ij) amplitudes required 0.1 seconds. Contraction of t(mu nu,ij) with AO integrals required 14.3 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar required (CPU/WALL): 15.15/ 14.22 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000375 0.0000173696 9 20 T1 BB 0.0000000154 0.0000044495 8 27 T2 AA 0.0000000000-0.0000007600 12 9 89 20 T2 BB 0.0000000000 0.0000004851 14 11 130 89 T2 AB 0.0000000000-0.0000014881 9 8 20 15 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.1146664 a.u. The BB contribution to the correlation energy is: -0.1028477 a.u. The AB contribution to the correlation energy is: -0.6369951 a.u. The total correlation energy is -0.854509208084 a.u. Convergence information after 13 iterations: Largest element of residual vector : 0.17369598E-04. Largest element of DIIS residual : 0.15889802E-04. Iteration Nr. 13 required (CPU/WALL): 17.11/ 14.88 seconds. >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> Iteration Nr. 14 started: Generation of Intermediates required (CPU/WALL): 1.92/ 0.64 seconds. Transformation of t(ab,ij) amplitudes required 0.1 seconds. Contraction of t(mu nu,ij) with AO integrals required 14.8 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar required (CPU/WALL): 15.67/ 14.74 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000254 0.0000113455 9 20 T1 BB 0.0000000101-0.0000043174 8 20 T2 AA 0.0000000000-0.0000004705 15 9 130 20 T2 BB 0.0000000000-0.0000003092 11 8 89 15 T2 AB 0.0000000000-0.0000011093 9 8 20 15 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.1146667 a.u. The BB contribution to the correlation energy is: -0.1028479 a.u. The AB contribution to the correlation energy is: -0.6369952 a.u. The total correlation energy is -0.854509854756 a.u. Convergence information after 14 iterations: Largest element of residual vector : 0.11345511E-04. Largest element of DIIS residual : 0.66804788E-05. Iteration Nr. 14 required (CPU/WALL): 17.85/ 15.47 seconds. >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> Iteration Nr. 15 started: Generation of Intermediates required (CPU/WALL): 1.64/ 0.55 seconds. Transformation of t(ab,ij) amplitudes required 0.1 seconds. Contraction of t(mu nu,ij) with AO integrals required 14.7 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar required (CPU/WALL): 15.46/ 14.55 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000129 0.0000051225 9 20 T1 BB 0.0000000066-0.0000021046 8 20 T2 AA 0.0000000000 0.0000006923 15 12 130 89 T2 BB 0.0000000000 0.0000005364 14 11 130 89 T2 AB 0.0000000000 0.0000012482 12 11 89 89 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.1146668 a.u. The BB contribution to the correlation energy is: -0.1028478 a.u. The AB contribution to the correlation energy is: -0.6369944 a.u. The total correlation energy is -0.854508999235 a.u. Convergence information after 15 iterations: Largest element of residual vector : 0.51224809E-05. Largest element of DIIS residual : 0.28579054E-05. Iteration Nr. 15 required (CPU/WALL): 17.37/ 15.19 seconds. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 9 20 ] 0.07988 [ 9 16 ] 0.04555 [ 15 130 ]-0.04543 [ 12 89 ]-0.04543 [ 9 26 ]-0.03816 [ 8 20 ]-0.03494 [ 9 17 ]-0.03478 [ 8 26 ] 0.02929 [ 9 19 ]-0.02845 [ 12 87 ] 0.02839 [ 15 128 ] 0.02839 [ 15 126 ] 0.02277 [ 12 85 ] 0.02277 [ 9 24 ]-0.02065 [ 8 23 ] 0.01972 ----------------------------------------------------------------------------- Norm of T1AA vector ( 840 symmetry allowed elements): 0.1672657347. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AA: i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 15 12 130 89]-0.02568 [ 15 8 130 26] 0.01477 [ 12 8 89 26] 0.01477 [ 15 8 130 20]-0.01327 [ 12 8 89 20]-0.01327 [ 12 8 89 31]-0.01264 [ 15 8 130 31]-0.01264 [ 15 8 130 35]-0.01259 [ 12 8 89 35]-0.01259 [ 15 12 126 89] 0.01183 [ 15 12 130 85] 0.01183 [ 12 8 89 38]-0.01179 [ 15 8 130 38]-0.01179 [ 15 8 130 28]-0.00997 [ 12 8 89 28]-0.00997 ----------------------------------------------------------------------------- Norm of T2AA vector ( 395433 symmetry allowed elements): 0.1542985674. ----------------------------------------------------------------------------- Largest T1 amplitudes for spin case BB: i a i a i a ----------------------------------------------------------------------------- [ 14 130 ]-0.05266 [ 11 89 ]-0.05266 [ 8 27 ] 0.04621 [ 8 20 ]-0.03919 [ 11 88 ] 0.03621 [ 14 129 ] 0.03621 [ 14 126 ] 0.02634 [ 11 85 ] 0.02634 [ 8 28 ]-0.02057 [ 8 29 ] 0.01870 [ 8 31 ] 0.01837 [ 8 23 ]-0.01793 [ 8 35 ]-0.01595 [ 8 22 ] 0.01552 [ 11 84 ]-0.01489 ----------------------------------------------------------------------------- Norm of T1BB vector ( 782 symmetry allowed elements): 0.1349264973. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case BB: i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 14 11 130 89]-0.02241 [ 14 8 130 27] 0.01515 [ 11 8 89 27] 0.01515 [ 14 8 130 31] 0.01290 [ 11 8 89 31] 0.01290 [ 14 8 130 38]-0.01061 [ 11 8 89 38]-0.01061 [ 14 11 126 89] 0.00992 [ 14 11 130 85] 0.00992 [ 14 8 130 35]-0.00975 [ 11 8 89 35]-0.00975 [ 14 8 130 20]-0.00973 [ 11 8 89 20]-0.00973 [ 14 8 130 29] 0.00950 [ 11 8 89 29] 0.00950 ----------------------------------------------------------------------------- Norm of T2BB vector ( 345654 symmetry allowed elements): 0.1325342054. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 12 11 89 89]-0.04502 [ 15 14 130 130]-0.04502 [ 12 14 89 130]-0.03167 [ 15 11 130 89]-0.03167 [ 12 11 85 89] 0.02126 [ 15 14 126 130] 0.02126 [ 12 11 89 85] 0.02025 [ 15 14 130 126] 0.02025 [ 15 8 130 27] 0.01943 [ 12 8 89 27] 0.01943 [ 12 11 89 96]-0.01879 [ 15 14 130 137]-0.01879 [ 12 11 96 89]-0.01870 [ 15 14 137 130]-0.01870 [ 8 14 26 130] 0.01690 ----------------------------------------------------------------------------- Norm of T2AB vector ( 1612326 symmetry allowed elements): 0.3598951594. ----------------------------------------------------------------------------- >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> Iteration Nr. 16 started: Generation of Intermediates required (CPU/WALL): 1.67/ 0.56 seconds. Transformation of t(ab,ij) amplitudes required 0.1 seconds. Contraction of t(mu nu,ij) with AO integrals required 14.3 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar required (CPU/WALL): 15.17/ 14.22 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000059 0.0000024524 9 20 T1 BB 0.0000000032 0.0000012044 11 89 T2 AA 0.0000000000 0.0000001561 15 12 123 89 T2 BB 0.0000000000 0.0000000669 14 11 130 82 T2 AB 0.0000000000 0.0000003517 8 8 16 16 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.1146672 a.u. The BB contribution to the correlation energy is: -0.1028480 a.u. The AB contribution to the correlation energy is: -0.6369949 a.u. The total correlation energy is -0.854510047498 a.u. Convergence information after 16 iterations: Largest element of residual vector : 0.24523759E-05. Largest element of DIIS residual : 0.13572527E-05. Iteration Nr. 16 required (CPU/WALL): 17.17/ 14.89 seconds. >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> Iteration Nr. 17 started: Generation of Intermediates required (CPU/WALL): 1.94/ 0.65 seconds. Transformation of t(ab,ij) amplitudes required 0.1 seconds. Contraction of t(mu nu,ij) with AO integrals required 14.9 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar required (CPU/WALL): 15.70/ 14.77 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000031 0.0000010188 9 20 T1 BB 0.0000000012 0.0000004174 11 82 T2 AA 0.0000000000-0.0000000687 12 8 89 20 T2 BB 0.0000000000-0.0000000442 14 11 130 89 T2 AB 0.0000000000-0.0000002505 8 8 16 16 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.1146672 a.u. The BB contribution to the correlation energy is: -0.1028480 a.u. The AB contribution to the correlation energy is: -0.6369948 a.u. The total correlation energy is -0.854510091024 a.u. Convergence information after 17 iterations: Largest element of residual vector : 0.10187850E-05. Largest element of DIIS residual : -0.82814543E-06. Iteration Nr. 17 required (CPU/WALL): 17.90/ 15.50 seconds. >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> Iteration Nr. 18 started: Generation of Intermediates required (CPU/WALL): 1.64/ 0.55 seconds. Transformation of t(ab,ij) amplitudes required 0.1 seconds. Contraction of t(mu nu,ij) with AO integrals required 14.6 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar required (CPU/WALL): 15.44/ 14.53 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000018 0.0000006045 9 20 T1 BB 0.0000000009-0.0000002816 14 125 T2 AA 0.0000000000 0.0000001262 15 12 130 89 T2 BB 0.0000000000 0.0000001187 14 11 130 89 T2 AB 0.0000000000 0.0000001362 8 8 16 16 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.1146672 a.u. The BB contribution to the correlation energy is: -0.1028480 a.u. The AB contribution to the correlation energy is: -0.6369948 a.u. The total correlation energy is -0.854509952997 a.u. Convergence information after 18 iterations: Largest element of residual vector : 0.60449511E-06. Largest element of DIIS residual : -0.63495592E-06. Iteration Nr. 18 required (CPU/WALL): 17.35/ 15.17 seconds. >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> Iteration Nr. 19 started: Generation of Intermediates required (CPU/WALL): 1.68/ 0.56 seconds. Transformation of t(ab,ij) amplitudes required 0.1 seconds. Contraction of t(mu nu,ij) with AO integrals required 14.3 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar required (CPU/WALL): 15.19/ 14.22 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000010-0.0000003074 9 22 T1 BB 0.0000000007 0.0000002321 8 20 T2 AA 0.0000000000-0.0000000203 12 8 89 28 T2 BB 0.0000000000 0.0000000207 14 11 130 88 T2 AB 0.0000000000-0.0000000998 8 8 16 16 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.1146672 a.u. The BB contribution to the correlation energy is: -0.1028480 a.u. The AB contribution to the correlation energy is: -0.6369949 a.u. The total correlation energy is -0.854510155863 a.u. Convergence information after 19 iterations: Largest element of residual vector : -0.30740637E-06. Largest element of DIIS residual : -0.22236314E-06. Iteration Nr. 19 required (CPU/WALL): 17.22/ 14.90 seconds. >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> Iteration Nr. 20 started: Generation of Intermediates required (CPU/WALL): 1.94/ 0.65 seconds. Transformation of t(ab,ij) amplitudes required 0.1 seconds. Contraction of t(mu nu,ij) with AO integrals required 14.8 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar required (CPU/WALL): 15.69/ 14.76 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000004-0.0000001307 9 22 T1 BB 0.0000000002 0.0000000992 8 20 T2 AA 0.0000000000 0.0000000064 15 12 130 82 T2 BB 0.0000000000-0.0000000067 11 8 89 15 T2 AB 0.0000000000 0.0000000447 8 8 16 16 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.1146672 a.u. The BB contribution to the correlation energy is: -0.1028480 a.u. The AB contribution to the correlation energy is: -0.6369949 a.u. The total correlation energy is -0.854510142740 a.u. Convergence information after 20 iterations: Largest element of residual vector : -0.13066512E-06. Largest element of DIIS residual : 0.10954654E-06. Iteration Nr. 20 required (CPU/WALL): 17.89/ 15.49 seconds. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 9 20 ] 0.07989 [ 9 16 ] 0.04555 [ 15 130 ]-0.04543 [ 12 89 ]-0.04543 [ 9 26 ]-0.03817 [ 8 20 ]-0.03494 [ 9 17 ]-0.03479 [ 8 26 ] 0.02929 [ 9 19 ]-0.02846 [ 12 87 ] 0.02839 [ 15 128 ] 0.02839 [ 15 126 ] 0.02277 [ 12 85 ] 0.02277 [ 9 24 ]-0.02066 [ 8 23 ] 0.01972 ----------------------------------------------------------------------------- Norm of T1AA vector ( 840 symmetry allowed elements): 0.1672777025. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AA: i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 15 12 130 89]-0.02568 [ 15 8 130 26] 0.01477 [ 12 8 89 26] 0.01477 [ 15 8 130 20]-0.01327 [ 12 8 89 20]-0.01327 [ 15 8 130 31]-0.01264 [ 12 8 89 31]-0.01264 [ 15 8 130 35]-0.01259 [ 12 8 89 35]-0.01259 [ 15 12 126 89] 0.01183 [ 15 12 130 85] 0.01183 [ 12 8 89 38]-0.01179 [ 15 8 130 38]-0.01179 [ 15 8 130 28]-0.00997 [ 12 8 89 28]-0.00997 ----------------------------------------------------------------------------- Norm of T2AA vector ( 395433 symmetry allowed elements): 0.1542991482. ----------------------------------------------------------------------------- Largest T1 amplitudes for spin case BB: i a i a i a ----------------------------------------------------------------------------- [ 14 130 ]-0.05266 [ 11 89 ]-0.05266 [ 8 27 ] 0.04621 [ 8 20 ]-0.03919 [ 11 88 ] 0.03621 [ 14 129 ] 0.03621 [ 14 126 ] 0.02634 [ 11 85 ] 0.02634 [ 8 28 ]-0.02057 [ 8 29 ] 0.01870 [ 8 31 ] 0.01837 [ 8 23 ]-0.01793 [ 8 35 ]-0.01595 [ 8 22 ] 0.01552 [ 11 84 ]-0.01489 ----------------------------------------------------------------------------- Norm of T1BB vector ( 782 symmetry allowed elements): 0.1349257223. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case BB: i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 14 11 130 89]-0.02241 [ 14 8 130 27] 0.01515 [ 11 8 89 27] 0.01515 [ 14 8 130 31] 0.01290 [ 11 8 89 31] 0.01290 [ 14 8 130 38]-0.01061 [ 11 8 89 38]-0.01061 [ 14 11 126 89] 0.00992 [ 14 11 130 85] 0.00992 [ 14 8 130 35]-0.00975 [ 11 8 89 35]-0.00975 [ 14 8 130 20]-0.00973 [ 11 8 89 20]-0.00973 [ 14 8 130 29] 0.00950 [ 11 8 89 29] 0.00950 ----------------------------------------------------------------------------- Norm of T2BB vector ( 345654 symmetry allowed elements): 0.1325341290. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 15 14 130 130]-0.04501 [ 12 11 89 89]-0.04501 [ 12 14 89 130]-0.03167 [ 15 11 130 89]-0.03167 [ 12 11 85 89] 0.02126 [ 15 14 126 130] 0.02126 [ 12 11 89 85] 0.02025 [ 15 14 130 126] 0.02025 [ 15 8 130 27] 0.01943 [ 12 8 89 27] 0.01943 [ 12 11 89 96]-0.01879 [ 15 14 130 137]-0.01879 [ 12 11 96 89]-0.01870 [ 15 14 137 130]-0.01870 [ 8 14 26 130] 0.01690 ----------------------------------------------------------------------------- Norm of T2AB vector ( 1612326 symmetry allowed elements): 0.3598954721. ----------------------------------------------------------------------------- >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> Iteration Nr. 21 started: Generation of Intermediates required (CPU/WALL): 1.64/ 0.55 seconds. Transformation of t(ab,ij) amplitudes required 0.1 seconds. Contraction of t(mu nu,ij) with AO integrals required 14.7 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar required (CPU/WALL): 15.49/ 14.57 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000002-0.0000000591 9 22 T1 BB 0.0000000001 0.0000000652 8 20 T2 AA 0.0000000000 0.0000000107 15 12 130 89 T2 BB 0.0000000000 0.0000000125 14 11 130 89 T2 AB 0.0000000000-0.0000000387 8 8 16 16 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.1146672 a.u. The BB contribution to the correlation energy is: -0.1028480 a.u. The AB contribution to the correlation energy is: -0.6369949 a.u. The total correlation energy is -0.854510126977 a.u. Convergence information after 21 iterations: Largest element of residual vector : 0.65179242E-07. Largest element of DIIS residual : -0.61047427E-07. Iteration Nr. 21 required (CPU/WALL): 17.39/ 15.21 seconds. >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> Iteration Nr. 22 started: Generation of Intermediates required (CPU/WALL): 1.73/ 0.58 seconds. Transformation of t(ab,ij) amplitudes required 0.1 seconds. Contraction of t(mu nu,ij) with AO integrals required 14.3 seconds. Backtransformation of t(mu nu,ij) increments required 0.1 seconds. Construction of Hbar required (CPU/WALL): 15.22/ 14.24 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000001-0.0000000445 12 82 T1 BB 0.0000000002 0.0000000612 8 20 T2 AA 0.0000000000-0.0000000068 15 12 130 89 T2 BB 0.0000000000-0.0000000034 14 11 130 89 T2 AB 0.0000000000 0.0000000196 8 8 16 16 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.1146672 a.u. The BB contribution to the correlation energy is: -0.1028480 a.u. The AB contribution to the correlation energy is: -0.6369949 a.u. The total correlation energy is -0.854510148423 a.u. Convergence information after 22 iterations: Largest element of residual vector : 0.61211968E-07. Largest element of DIIS residual : 0.42161024E-07. Iteration Nr. 22 required (CPU/WALL): 17.30/ 14.93 seconds. >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> Iteration Nr. 23 started: Generation of Intermediates required (CPU/WALL): 1.96/ 0.66 seconds. Transformation of t(ab,ij) amplitudes required 0.1 seconds. Contraction of t(mu nu,ij) with AO integrals required 14.7 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar required (CPU/WALL): 15.53/ 14.60 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000001-0.0000000157 15 130 T1 BB 0.0000000001 0.0000000273 8 20 T2 AA 0.0000000000-0.0000000041 15 12 130 89 T2 BB 0.0000000000-0.0000000019 14 11 130 89 T2 AB 0.0000000000-0.0000000064 8 8 16 16 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.1146672 a.u. The BB contribution to the correlation energy is: -0.1028480 a.u. The AB contribution to the correlation energy is: -0.6369949 a.u. The total correlation energy is -0.854510142220 a.u. Convergence information after 23 iterations: Largest element of residual vector : 0.27260827E-07. Largest element of DIIS residual : -0.19861862E-07. Iteration Nr. 23 required (CPU/WALL): 17.76/ 15.34 seconds. >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> Iteration Nr. 24 started: Generation of Intermediates required (CPU/WALL): 1.64/ 0.55 seconds. Transformation of t(ab,ij) amplitudes required 0.1 seconds. Contraction of t(mu nu,ij) with AO integrals required 14.2 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar required (CPU/WALL): 15.04/ 14.14 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000-0.0000000119 12 89 T1 BB 0.0000000000-0.0000000140 8 27 T2 AA 0.0000000000-0.0000000008 15 9 123 20 T2 BB 0.0000000000-0.0000000013 14 8 130 15 T2 AB 0.0000000000 0.0000000068 8 8 16 16 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.1146672 a.u. The BB contribution to the correlation energy is: -0.1028480 a.u. The AB contribution to the correlation energy is: -0.6369949 a.u. The total correlation energy is -0.854510140019 a.u. Convergence information after 24 iterations: Largest element of residual vector : -0.13964823E-07. Largest element of DIIS residual : -0.13712110E-07. Iteration Nr. 24 required (CPU/WALL): 16.94/ 14.77 seconds. >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> Iteration Nr. 25 started: Generation of Intermediates required (CPU/WALL): 1.61/ 0.54 seconds. Transformation of t(ab,ij) amplitudes required 0.1 seconds. Contraction of t(mu nu,ij) with AO integrals required 13.9 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar required (CPU/WALL): 14.65/ 13.75 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000045 8 20 T1 BB 0.0000000000-0.0000000114 8 15 T2 AA 0.0000000000-0.0000000024 15 12 130 89 T2 BB 0.0000000000-0.0000000015 14 11 130 89 T2 AB 0.0000000000-0.0000000033 8 8 16 16 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.1146672 a.u. The BB contribution to the correlation energy is: -0.1028480 a.u. The AB contribution to the correlation energy is: -0.6369949 a.u. The total correlation energy is -0.854510142466 a.u. Convergence information after 25 iterations: Largest element of residual vector : -0.11395643E-07. Largest element of DIIS residual : -0.11734593E-07. Iteration Nr. 25 required (CPU/WALL): 16.52/ 14.37 seconds. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 9 20 ] 0.07989 [ 9 16 ] 0.04555 [ 15 130 ]-0.04543 [ 12 89 ]-0.04543 [ 9 26 ]-0.03817 [ 8 20 ]-0.03494 [ 9 17 ]-0.03479 [ 8 26 ] 0.02929 [ 9 19 ]-0.02846 [ 12 87 ] 0.02839 [ 15 128 ] 0.02839 [ 15 126 ] 0.02277 [ 12 85 ] 0.02277 [ 9 24 ]-0.02066 [ 8 23 ] 0.01972 ----------------------------------------------------------------------------- Norm of T1AA vector ( 840 symmetry allowed elements): 0.1672781061. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AA: i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 15 12 130 89]-0.02568 [ 15 8 130 26] 0.01477 [ 12 8 89 26] 0.01477 [ 15 8 130 20]-0.01327 [ 12 8 89 20]-0.01327 [ 12 8 89 31]-0.01264 [ 15 8 130 31]-0.01264 [ 15 8 130 35]-0.01259 [ 12 8 89 35]-0.01259 [ 15 12 126 89] 0.01183 [ 15 12 130 85] 0.01183 [ 12 8 89 38]-0.01179 [ 15 8 130 38]-0.01179 [ 15 8 130 28]-0.00997 [ 12 8 89 28]-0.00997 ----------------------------------------------------------------------------- Norm of T2AA vector ( 395433 symmetry allowed elements): 0.1542991620. ----------------------------------------------------------------------------- Largest T1 amplitudes for spin case BB: i a i a i a ----------------------------------------------------------------------------- [ 14 130 ]-0.05266 [ 11 89 ]-0.05266 [ 8 27 ] 0.04621 [ 8 20 ]-0.03919 [ 11 88 ] 0.03621 [ 14 129 ] 0.03621 [ 14 126 ] 0.02634 [ 11 85 ] 0.02634 [ 8 28 ]-0.02057 [ 8 29 ] 0.01870 [ 8 31 ] 0.01837 [ 8 23 ]-0.01793 [ 8 35 ]-0.01595 [ 8 22 ] 0.01552 [ 11 84 ]-0.01489 ----------------------------------------------------------------------------- Norm of T1BB vector ( 782 symmetry allowed elements): 0.1349254894. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case BB: i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 14 11 130 89]-0.02241 [ 14 8 130 27] 0.01515 [ 11 8 89 27] 0.01515 [ 14 8 130 31] 0.01290 [ 11 8 89 31] 0.01290 [ 14 8 130 38]-0.01061 [ 11 8 89 38]-0.01061 [ 14 11 126 89] 0.00992 [ 14 11 130 85] 0.00992 [ 14 8 130 35]-0.00975 [ 11 8 89 35]-0.00975 [ 14 8 130 20]-0.00973 [ 11 8 89 20]-0.00973 [ 14 8 130 29] 0.00950 [ 11 8 89 29] 0.00950 ----------------------------------------------------------------------------- Norm of T2BB vector ( 345654 symmetry allowed elements): 0.1325340897. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 15 14 130 130]-0.04501 [ 12 11 89 89]-0.04501 [ 12 14 89 130]-0.03167 [ 15 11 130 89]-0.03167 [ 12 11 85 89] 0.02126 [ 15 14 126 130] 0.02126 [ 12 11 89 85] 0.02025 [ 15 14 130 126] 0.02025 [ 15 8 130 27] 0.01943 [ 12 8 89 27] 0.01943 [ 12 11 89 96]-0.01879 [ 15 14 130 137]-0.01879 [ 12 11 96 89]-0.01870 [ 15 14 137 130]-0.01870 [ 8 14 26 130] 0.01690 ----------------------------------------------------------------------------- Norm of T2AB vector ( 1612326 symmetry allowed elements): 0.3598954656. ----------------------------------------------------------------------------- >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> Iteration Nr. 26 started: Generation of Intermediates required (CPU/WALL): 1.61/ 0.54 seconds. Transformation of t(ab,ij) amplitudes required 0.1 seconds. Contraction of t(mu nu,ij) with AO integrals required 13.8 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar required (CPU/WALL): 14.62/ 13.72 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000-0.0000000039 12 89 T1 BB 0.0000000000-0.0000000067 8 15 T2 AA 0.0000000000-0.0000000006 15 12 130 89 T2 BB 0.0000000000-0.0000000007 11 8 89 15 T2 AB 0.0000000000 0.0000000019 8 8 16 16 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.1146672 a.u. The BB contribution to the correlation energy is: -0.1028480 a.u. The AB contribution to the correlation energy is: -0.6369949 a.u. The total correlation energy is -0.854510140149 a.u. Convergence information after 26 iterations: Largest element of residual vector : -0.67111212E-08. Largest element of DIIS residual : -0.51386096E-08. Iteration Nr. 26 required (CPU/WALL): 16.49/ 14.34 seconds. >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> Iteration Nr. 27 started: Generation of Intermediates required (CPU/WALL): 1.61/ 0.54 seconds. Transformation of t(ab,ij) amplitudes required 0.1 seconds. Contraction of t(mu nu,ij) with AO integrals required 13.8 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar required (CPU/WALL): 14.62/ 13.72 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000-0.0000000023 9 20 T1 BB 0.0000000000-0.0000000059 8 15 T2 AA 0.0000000000-0.0000000001 15 12 130 93 T2 BB 0.0000000000-0.0000000002 14 8 130 16 T2 AB 0.0000000000-0.0000000014 8 8 16 16 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.1146672 a.u. The BB contribution to the correlation energy is: -0.1028480 a.u. The AB contribution to the correlation energy is: -0.6369949 a.u. The total correlation energy is -0.854510140171 a.u. Convergence information after 27 iterations: Largest element of residual vector : -0.59351690E-08. Largest element of DIIS residual : -0.57586346E-08. Iteration Nr. 27 required (CPU/WALL): 16.48/ 14.34 seconds. >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> Iteration Nr. 28 started: Generation of Intermediates required (CPU/WALL): 1.62/ 0.54 seconds. Transformation of t(ab,ij) amplitudes required 0.1 seconds. Contraction of t(mu nu,ij) with AO integrals required 13.8 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar required (CPU/WALL): 14.61/ 13.71 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000-0.0000000017 9 20 T1 BB 0.0000000000-0.0000000028 8 15 T2 AA 0.0000000000-0.0000000003 15 12 130 89 T2 BB 0.0000000000-0.0000000003 11 8 89 15 T2 AB 0.0000000000 0.0000000011 8 8 16 16 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.1146672 a.u. The BB contribution to the correlation energy is: -0.1028480 a.u. The AB contribution to the correlation energy is: -0.6369949 a.u. The total correlation energy is -0.854510140474 a.u. Convergence information after 28 iterations: Largest element of residual vector : -0.28352807E-08. Largest element of DIIS residual : -0.21237454E-08. Iteration Nr. 28 required (CPU/WALL): 16.48/ 14.33 seconds. >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> Iteration Nr. 29 started: Generation of Intermediates required (CPU/WALL): 1.61/ 0.54 seconds. Transformation of t(ab,ij) amplitudes required 0.1 seconds. Contraction of t(mu nu,ij) with AO integrals required 13.8 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar required (CPU/WALL): 14.60/ 13.70 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000-0.0000000016 9 20 T1 BB 0.0000000000-0.0000000021 8 15 T2 AA 0.0000000000 0.0000000001 15 12 130 89 T2 BB 0.0000000000 0.0000000001 14 11 130 89 T2 AB 0.0000000000-0.0000000006 8 8 16 16 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.1146672 a.u. The BB contribution to the correlation energy is: -0.1028480 a.u. The AB contribution to the correlation energy is: -0.6369949 a.u. The total correlation energy is -0.854510139953 a.u. Convergence information after 29 iterations: Largest element of residual vector : -0.20578071E-08. Largest element of DIIS residual : -0.12600292E-08. Iteration Nr. 29 required (CPU/WALL): 16.47/ 14.33 seconds. >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> Iteration Nr. 30 started: Generation of Intermediates required (CPU/WALL): 1.61/ 0.54 seconds. Transformation of t(ab,ij) amplitudes required 0.1 seconds. Contraction of t(mu nu,ij) with AO integrals required 13.8 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar required (CPU/WALL): 14.61/ 13.71 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000-0.0000000009 9 20 T1 BB 0.0000000000-0.0000000008 8 15 T2 AA 0.0000000000 0.0000000001 15 12 130 89 T2 BB 0.0000000000 0.0000000001 14 11 130 89 T2 AB 0.0000000000 0.0000000002 8 8 16 16 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.1146672 a.u. The BB contribution to the correlation energy is: -0.1028480 a.u. The AB contribution to the correlation energy is: -0.6369949 a.u. The total correlation energy is -0.854510140089 a.u. Convergence information after 30 iterations: Largest element of residual vector : -0.93592056E-09. Largest element of DIIS residual : -0.73376477E-09. Amplitude equations converged in 30 iterations. Iteration Nr. 30 required (CPU/WALL): 16.48/ 14.33 seconds. The AA contribution to the correlation energy is: -0.1146672 a.u. The BB contribution to the correlation energy is: -0.1028480 a.u. The AB contribution to the correlation energy is: -0.6369949 a.u. The total correlation energy is -0.854510140060 a.u. ---------------------------------------------- Projected spin multiplicities: ---------------------------------------------- <0|S^2|0> = 0.7555465170. <0|S^2 (T2+T1**2) |0> = -0.0019490706. <0|S^2 T1|0> = -0.0016779528. Projected <0|S^2 exp(T)|0> = 0.7519194936. Approximate spin mult. = 2.0019185734. ---------------------------------------------- Summary of iterative solution of CC equations: ----------------------------------------------------------- Correlation Total Iteration Energy Energy ----------------------------------------------------------- 0 -0.8715445685125316 -835.539877245487 DIIS 1 -0.8135136814978461 -835.481846358472 DIIS 2 -0.8711886894039931 -835.539521366378 DIIS 3 -0.8492914802257862 -835.517624157200 DIIS 4 -0.8514536265144245 -835.519786303489 DIIS 5 -0.8545622572153396 -835.522894934190 DIIS 6 -0.8546566460793428 -835.522989323054 DIIS 7 -0.8545145601096421 -835.522847237084 DIIS 8 -0.8545869207422179 -835.522919597717 DIIS 9 -0.8544726695216349 -835.522805346496 DIIS 10 -0.8544986883043871 -835.522831365279 DIIS 11 -0.8545143287369552 -835.522847005711 DIIS 12 -0.8545034232292643 -835.522836100204 DIIS 13 -0.8545092080841670 -835.522841885059 DIIS 14 -0.8545098547558608 -835.522842531730 DIIS 15 -0.8545089992354828 -835.522841676210 DIIS 16 -0.8545100474979739 -835.522842724473 DIIS 17 -0.8545100910242043 -835.522842767999 DIIS 18 -0.8545099529968601 -835.522842629971 DIIS 19 -0.8545101558630626 -835.522842832838 DIIS 20 -0.8545101427403459 -835.522842819715 DIIS 21 -0.8545101269765203 -835.522842803951 DIIS 22 -0.8545101484229995 -835.522842825397 DIIS 23 -0.8545101422201060 -835.522842819195 DIIS 24 -0.8545101400194146 -835.522842816994 DIIS 25 -0.8545101424663316 -835.522842819441 DIIS 26 -0.8545101401494625 -835.522842817124 DIIS 27 -0.8545101401714260 -835.522842817146 DIIS 28 -0.8545101404740255 -835.522842817449 DIIS 29 -0.8545101399528303 -835.522842816927 DIIS 30 -0.8545101400604593 -835.522842817035 DIIS ----------------------------------------------------------- A miracle come to pass. The CC iterations have converged. HF-SCF energy : -834.668332676975 CCSD correlation energy : -0.854510140060 Total CCSD energy : -835.522842817035 @CHECKOUT-I, Total execution time (CPU/WALL): 520.25/ 451.09 seconds. --executable xecc finished with status 0 in 451.14 seconds (walltime). The final electronic energy is -835.522842817034984 a.u. This computation required 486.70 seconds (walltime). Command being timed: "xcfour" User time (seconds): 599.87 System time (seconds): 10.43 Percent of CPU this job got: 125% Elapsed (wall clock) time (h:mm:ss or m:ss): 8:06.71 Average shared text size (kbytes): 0 Average unshared data size (kbytes): 0 Average stack size (kbytes): 0 Average total size (kbytes): 0 Maximum resident set size (kbytes): 1580340 Average resident set size (kbytes): 0 Major (requiring I/O) page faults: 193 Minor (reclaiming a frame) page faults: 5613534 Voluntary context switches: 623 Involuntary context switches: 1762 Swaps: 0 File system inputs: 29864 File system outputs: 8176400 Socket messages sent: 0 Socket messages received: 0 Signals delivered: 0 Page size (bytes): 4096 Exit status: 0 -rwxr-xr-x 1 stevecoy stevecoy 27030 Jun 4 07:44 GENBAS -rw-rw-r-- 1 stevecoy stevecoy 191288 Jun 4 07:54 _ScOM2.c4.txt lrwxrwxrwx 1 stevecoy stevecoy 35 Jun 4 07:45 ZMAT -> /home2/stevecoy/mr/Mlib/mr/ScOM2.c4