--invoking executable-- /home/harding/cfour_testsuite/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 Texas at Austin Universitaet Mainz Austin, TX 78712, USA D-55099 Mainz, Germany Version 1.2 dirac.chemie.uni-mainz.de Mi 21. Mai 20:24:27 CEST 2014 integer*8 version is running ******************************************************************************** * Input from ZMAT file * ******************************************************************************** First-order property calculation at CCSD(T) level O O 1 R1 H 1 R2 2 A H 2 R2 1 A 3 D R2=0.9628985996 R1=1.4461684436 A=99.4277925617 D=114.0217767002 *CFOUR(CALC=CCSD(T),BASIS=PVTZ,PROP=FIRST_ORDER CC_PROG=ECC,ABCDTYPE=AOBASIS SCF_CONV=12 CC_CONV=12 LINEQ_CONV=12 MEMORY=40000000) ******************************************************************************** ------------------------------------------------------------------- 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_STEPSIZ ICUBST 50000 x 10-6 ANH_SYMMETR IANHSM ABELIAN [ 0] *** AO_LADDERS IAOLAD SINGLEPASS [ 1] *** AV_SCF IAVSCF OFF [ 0] *** BASIS IBASIS PVTZ [ 14] *** BOX_POTENT IPIAB OFF [ 0] *** BREIT IBREIT OFF [ 0] *** BRUCK_CONV IBRTOL 10D- 4 *** BRUECKNER IBRKNR OFF [ 0] *** BUFFERSIZE IBUFFS 600 *** CACHE_RECS ICHREC 10 *** CALCLEVEL ICLLVL CCSD(T) [ 22] *** CCORBOPT ICCORB OFF [ 0] x 0.01 CC_CONV ICCCNV 10D- 12 *** CC_EXPORDER ICCEOR 5 *** CC_EXTRAPOL ICCEXT DIIS [ 1] *** 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- 16 *** CPHF_MAXCYC ICPHFC 64 cycles CUBIC ICUBIC OFF [ 0] *** CURVILINEAR ICURVY OFF [ 0] *** DBOC IDBOC OFF [ 0] *** DCT IDCT OFF [ 0] *** DERIV_LEV IDRLVL FIRST [ 1] *** 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] *** 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 20 *** ESTATE_PROP IEXPRP OFF [ 0] *** EVAL_HESS IRECAL 0 # of cyc. EXCITATION IEXCIT 0 *** EXCITE IEXCIT NONE [ 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] *** FROZEN_VIRT IFROVI 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 OFF [ 0] *** INPUT_MRCC IMRCC ON [ 1] *** INTEGRALS INTTYP VMOL [ 1] *** JODA_PRINT IJPRNT 0 *** KEYWORD_OUT IDMPKW NO [ 0] *** LINDEP_TOL ILINDP 8 *** LINEQ_CONV IZTACN 10D- 12 cycles LINEQ_EXPOR ILMAXD 5 *** LINEQ_MAXCY ILMAXC 100 *** LINEQ_TYPE ILTYPE DIIS [ 1] *** LOCK_ORBOCC ILOCOC OFF [ 0] *** MEMORY_SIZE IMEMSZ 40000000 words MEM_UNIT IMEMU INTEGERWORDS [ 0] *** MRCC IMRCCC OFF [ 0] *** MULTIPLICTY IMULTP 1 *** NACOUPLING IVCOUP OFF [ 0] *** NEGEVAL IDIE ABORT [ 0] *** NEWNORM INEWNO OFF [ 0] *** NON-HF INONHF OFF [ 0] *** NTOP_TAMP ITOPT2 15 *** NUC_MODEL INUCMO POINT [ 0] *** OCCUPATION IOCCU ESTIMATED BY SCF OPEN-SHELL IOPEN SPIN-ORBITAL [ 0] *** ORBITALS IORBTP STANDARD [ 0] *** PARALLEL IPARAL ON [ 1] *** PARA_INT IPINTS ON [ 1] *** PARA_PRINT IPPRIN 0 *** PERT_ORB IPTORB CANONICAL [ 1] *** POINTS IGRDFD 0 *** PRINT IPRNT 0 *** PROPS IPROPS FIRST_ORDER [ 1] *** PROP_INTEGR IINTYP INTERNAL [ 0] *** PSI IPSI OFF [ 0] *** QRHFGUESS IQGUES OFF [ 0] *** QUARTIC IQUART OFF [ 0] *** RAMAN_INT IRAMIN OFF [ 0] *** RAMAN_ORB IRAMRE UNRELAXED [ 0] *** RDO IRDOFM ON [ 1] *** REFERENCE IREFNC RHF [ 0] *** RELATIVIST IRELAT OFF [ 0] *** RELAX_DENS IRDENS ON [ 1] *** 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- 12 *** 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 *** SD_FIELD IFINSD 0 x 10-6 SEQUENCE ISEQUE OFF [ 0] *** 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] *** 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 ANGSTROM [ 0] *** 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] *** ------------------------------------------------------------------- 4 entries found in Z-matrix Job Title : First-order property calculation at CCSD(T) level There are 4 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) -------------------------------------------------------------------------------- O O 1 R1 H 1 R2 2 A H 2 R2 1 A 3 D *Initial values for internal coordinates* Name Value R1 1.4461684436 R2 0.9628985996 A 99.4277925617 D 114.0217767002 -------------------------------------------------------------------------------- 1 O 8 15.99491 2 O 8 15.99491 3 H 1 1.00783 4 H 1 1.00783 factor: 60.1997200000000 Rotational constants (in cm-1): 0.8614348457 0.8912897711 10.0948504652 Rotational constants (in MHz): 25825.1705989727 26720.1988706127 302636.0458084972 ******************************************************************************** The full molecular point group is C2 . The largest Abelian subgroup of the full molecular point group is C2 . The computational point group is C2 . ******************************************************************************** -------------------------------------------------------------------------------- Analysis of internal coordinates specified by Z-matrix -------------------------------------------------------------------------------- *The nuclear repulsion energy is 36.976616817600870 a.u. *There are 4 degrees of freedom within the tot. symm. molecular subspace. *Z-matrix requests optimization of 0 coordinates. *The optimization is constrained. *The following 4 parameters can have non-zero derivatives within the totally symmetric subspace: D [ 6] A [ 5] R2 [ 2] R1 [ 1] *The following 0 parameters are to be optimized: *The following coordinates must be varied in an unconstrained optimization. D [ 6] A [ 5] R2 [ 2] R1 [ 1] -------------------------------------------------------------------------------- ---------------------------------------------------------------- Z-matrix Atomic Coordinates (in bohr) Symbol Number X Y Z ---------------------------------------------------------------- O 8 -1.36179466 -0.11247291 -0.05793237 O 8 1.36179466 0.11247291 -0.05793237 H 1 -1.78277496 1.36351472 0.91942882 H 1 1.78277496 -1.36351472 0.91942882 ---------------------------------------------------------------- Interatomic distance matrix (Angstroms) O O H H [ 1] [ 2] [ 3] [ 4] O [ 1] 0.00000 O [ 2] 1.44617 0.00000 H [ 3] 0.96290 1.86408 0.00000 H [ 4] 1.86408 0.96290 2.37540 0.00000 Rotational constants (in cm-1): 10.0948504652 0.8912897711 0.8614348457 Rotational constants (in MHz): 302636.0458084976 26720.1988706127 25825.1705989727 There are 88 basis functions. @CHECKOUT-I, Total execution time (CPU/WALL): 0.17/ 0.20 seconds. --executable xjoda finished with status 0 in 0.22 seconds (walltime). --invoking executable-- /home/harding/cfour_testsuite/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) *** First-order property calculation at CCSD(T) level 2 1 XY 0.10E-08 0 0 9999.00 3.00 8.00000000 1 4 1 1 1 1 O #1 -1.361794660811408 -0.112472913847449 -0.057932374410362 10 4 15330.0000000000 5.080000000000000E-004 -1.150000000000000E-004 0.000000000000000E+000 0.000000000000000E+000 2299.00000000000 3.929000000000000E-003 -8.950000000000000E-004 0.000000000000000E+000 0.000000000000000E+000 522.400000000000 2.024300000000000E-002 -4.636000000000000E-003 0.000000000000000E+000 0.000000000000000E+000 147.300000000000 7.918100000000000E-002 -1.872400000000000E-002 0.000000000000000E+000 0.000000000000000E+000 47.5500000000000 0.230687000000000 -5.846300000000000E-002 0.000000000000000E+000 0.000000000000000E+000 16.7600000000000 0.433118000000000 -0.136463000000000 0.000000000000000E+000 0.000000000000000E+000 6.20700000000000 0.350260000000000 -0.175740000000000 0.000000000000000E+000 0.000000000000000E+000 1.75200000000000 4.272800000000000E-002 0.160934000000000 1.00000000000000 0.000000000000000E+000 0.688200000000000 -8.154000000000000E-003 0.603418000000000 0.000000000000000E+000 0.000000000000000E+000 0.238400000000000 2.381000000000000E-003 0.378765000000000 0.000000000000000E+000 1.00000000000000 5 3 34.4600000000000 1.592800000000000E-002 0.000000000000000E+000 0.000000000000000E+000 7.74900000000000 9.974000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 2.28000000000000 0.310492000000000 0.000000000000000E+000 0.000000000000000E+000 0.715600000000000 0.491026000000000 1.00000000000000 0.000000000000000E+000 0.214000000000000 0.336337000000000 0.000000000000000E+000 1.00000000000000 2 2 2.31400000000000 1.00000000000000 0.000000000000000E+000 0.645000000000000 0.000000000000000E+000 1.00000000000000 1 1 1.42800000000000 1.00000000000000 1.00000000 1 3 1 1 1 H #2 -1.782774962941909 1.363514722503714 0.919428820308029 5 3 33.8700000000000 6.068000000000000E-003 0.000000000000000E+000 0.000000000000000E+000 5.09500000000000 4.530800000000000E-002 0.000000000000000E+000 0.000000000000000E+000 1.15900000000000 0.202822000000000 0.000000000000000E+000 0.000000000000000E+000 0.325800000000000 0.503903000000000 1.00000000000000 0.000000000000000E+000 0.102700000000000 0.383421000000000 0.000000000000000E+000 1.00000000000000 2 2 1.40700000000000 1.00000000000000 0.000000000000000E+000 0.388000000000000 0.000000000000000E+000 1.00000000000000 1 1 1.05700000000000 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 : 36.9766168176 a.u. required memory for a1 array 5112360 words required memory for a2 array 2070308 words @GETMEM-I, Allocated 70 MB of main memory. @MOLECU-I, One electron integrals (CPU/WALL): 0.03/ 0.03 seconds. @TWOEL-I, 869890 integrals of symmetry type I I I I @TWOEL-I, 1665736 integrals of symmetry type I J I J @TWOEL-I, 868900 integrals of symmetry type I I J J @TWOEL-I, Total number of 2-e integrals 3404526. @MOLECU-I, Two electron integrals (CPU/WALL): 1.95/ 2.03 seconds. @CHECKOUT-I, Total execution time (CPU/WALL): 1.99/ 2.07 seconds. --executable xvmol finished with status 0 in 2.09 seconds (walltime). --invoking executable-- /home/harding/cfour_testsuite/bin/xvmol2ja @GETMEM-I, Allocated 305 MB of main memory. @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.01 seconds. --executable xvmol2ja finished with status 0 in 0.02 seconds (walltime). --invoking executable-- /home/harding/cfour_testsuite/bin/xvprop @GETMEM-I, Allocated 305 MB of main memory. Property integrals will be calculated. -------------------------------------------------------------- Property evaluated at Property type X Y Z -------------------------------------------------------------- Dipole moment ---- ---- ---- Quadrupole moment ---- ---- ---- Octopole moment ---- ---- ---- Relativisitic corr. ---- ---- ---- Second moment 0.0000000 0.0000000 0.0000000 Electron density -1.3617947 -0.1124729 -0.0579324 Electron density 1.3617947 0.1124729 -0.0579324 Electron density -1.7827750 1.3635147 0.9194288 Electron density 1.7827750 -1.3635147 0.9194288 Field gradient -1.3617947 -0.1124729 -0.0579324 Field gradient 1.3617947 0.1124729 -0.0579324 Field gradient -1.7827750 1.3635147 0.9194288 Field gradient 1.7827750 -1.3635147 0.9194288 Potential -1.3617947 -0.1124729 -0.0579324 Potential 1.3617947 0.1124729 -0.0579324 Potential -1.7827750 1.3635147 0.9194288 Potential 1.7827750 -1.3635147 0.9194288 -------------------------------------------------------------- @CHECKOUT-I, Total execution time (CPU/WALL): 0.88/ 0.88 seconds. --executable xvprop finished with status 0 in 0.89 seconds (walltime). --invoking executable-- /home/harding/cfour_testsuite/bin/xvscf There are 88 functions in the AO basis. There are 2 irreducible representations. Irrep # of functions 1 44 2 44 Parameters for SCF calculation: SCF reference function: RHF Maximum number of iterations: 150 Full symmetry point group: C2 Computational point group: C2 Initial density matrix: MOREAD SCF convergence tolerance: 10**(-12) DIIS convergence acceleration: ON Latest start for DIIS: 8 DIIS order: 6 Memory information: 387804 words required. Fock matrices are constructed from AO integral file. @GETMEM-I, Allocated 2 MB of main memory. Initialization and symmetry analysis required 0.001 seconds. @INITGES-I, Occupancies from core Hamiltonian: Alpha population by irrep: 4 5 Beta population by irrep: 4 5 total no. of electrons in initial guess : 0.000000000000000E+000 -------------------------------------------------------------------- Iteration Total Energy Largest Density Difference -------------------------------------------------------------------- 0 36.976616817600870 0.0000000000D+00 current occupation vector 4 5 4 5 1 -127.429989309446569 0.6241018682D+01 current occupation vector 4 5 4 5 2 -135.218700313010260 0.6345732817D+01 current occupation vector 5 4 5 4 3 -145.535069629034638 0.6324962653D+01 current occupation vector 5 4 5 4 4 -144.438554194092404 0.4624129678D+01 current occupation vector 5 4 5 4 5 -148.475740705163588 0.4602753536D+01 current occupation vector 5 4 5 4 6 -149.797036494995609 0.1454756003D+01 current occupation vector 5 4 5 4 7 -150.532455917648548 0.7192986949D+00 current occupation vector 5 4 5 4 8 -150.747734445924038 0.4609906818D+00 current occupation vector 5 4 5 4 9 -150.836079446578481 0.1480720763D+00 current occupation vector 5 4 5 4 10 -150.836265346220159 0.7537869982D-02 current occupation vector 5 4 5 4 11 -150.836284853700249 0.2008636461D-02 current occupation vector 5 4 5 4 12 -150.836286700045093 0.9572509622D-03 current occupation vector 5 4 5 4 13 -150.836286953613467 0.4416495603D-03 current occupation vector 5 4 5 4 14 -150.836287013433036 0.2688473458D-03 current occupation vector 5 4 5 4 15 -150.836287019263608 0.8169701286D-04 current occupation vector 5 4 5 4 16 -150.836287019392557 0.9765785952D-05 current occupation vector 5 4 5 4 17 -150.836287019397759 0.1405995637D-05 current occupation vector 5 4 5 4 18 -150.836287019398895 0.5082279377D-06 current occupation vector 5 4 5 4 19 -150.836287019398952 0.1679206580D-06 current occupation vector 5 4 5 4 20 -150.836287019398753 0.1941782701D-07 current occupation vector 5 4 5 4 21 -150.836287019399350 0.7537909248D-08 current occupation vector 5 4 5 4 22 -150.836287019399407 0.8785379826D-08 current occupation vector 5 4 5 4 23 -150.836287019399265 0.5054899832D-08 current occupation vector 5 4 5 4 24 -150.836287019399549 0.1230979166D-08 current occupation vector 5 4 5 4 25 -150.836287019398895 0.2113058617D-09 current occupation vector 5 4 5 4 26 -150.836287019399094 0.9394035549D-10 current occupation vector 5 4 5 4 27 -150.836287019399037 0.2006383948D-10 current occupation vector 5 4 5 4 28 -150.836287019398952 0.2922065367D-11 current occupation vector 5 4 5 4 SCF has converged. Density matrix saved to file den.dat total electron number: 18.0000000000000 E(SCF)= -150.836287019398839 0.8459483114D-12 Final occupancies: Alpha population by irrep: 5 4 Beta population by irrep: 5 4 Eigenvector printing suppressed. @PUTMOS-I, Writing converged MOs to NEWMOS. @PUTMOS-I, Symmetry 1 Full Blocks 11 Partial Blocksize 0 @PUTMOS-I, Symmetry 2 Full Blocks 11 Partial Blocksize 0 ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113838 eV) MO # E(hartree) E(eV) FULLSYM COMPSYM ---- -------------------- -------------------- ------- --------- 1 1 -20.6260045138 -561.2621254888 A A (1) 2 45 -20.6257191235 -561.2543596256 B B (2) 3 2 -1.4757665800 -40.1576508378 A A (1) 4 46 -1.2109851298 -32.9525811665 B B (2) 5 47 -0.7106853541 -19.3387319467 B B (2) 6 3 -0.7097902093 -19.3143738176 A A (1) 7 4 -0.6076618434 -16.5353196521 A A (1) 8 5 -0.5170407180 -14.0693934267 A A (1) 9 48 -0.4826869576 -13.1345800679 B B (2) +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 10 6 0.1481200028 4.0305502466 A A (1) 11 49 0.1586259315 4.3164311063 B B (2) 12 50 0.2818844123 7.6704649371 B B (2) 13 51 0.5591721119 15.2158469569 B B (2) 14 7 0.5790265081 15.7561125534 A A (1) 15 8 0.6651611623 18.0999556891 A A (1) 16 52 0.6746705563 18.3587194582 B B (2) 17 9 0.7590091671 20.6536897699 A A (1) 18 53 0.7874460397 21.4274964226 B B (2) 19 54 0.8305752121 22.6011008869 B B (2) 20 10 0.8498460252 23.1254863794 A A (1) 21 11 0.8686396990 23.6368882506 A A (1) 22 55 0.8783393719 23.9008297727 B B (2) 23 56 0.9976569788 27.1476269716 B B (2) 24 12 1.0060309854 27.3754952794 A A (1) 25 57 1.2887979995 35.0699770294 B B (2) 26 13 1.3181335735 35.8682385951 A A (1) 27 14 1.5215469040 41.4033968051 A A (1) 28 58 1.6227522490 44.1573342924 B B (2) 29 15 1.6833541599 45.8063961484 A A (1) 30 59 1.7733217650 48.2545391834 B B (2) 31 16 1.9962797269 54.3215338592 A A (1) 32 17 2.0696892338 56.3191081288 A A (1) 33 60 2.0744726979 56.4492728060 B B (2) 34 61 2.1434264488 58.3255997863 B B (2) 35 18 2.1905600185 59.6081694425 A A (1) 36 62 2.3559588384 64.1089002153 B B (2) 37 19 2.4193299615 65.8333161691 A A (1) 38 63 2.5434942242 69.2119975763 B B (2) 39 64 2.8580659113 77.7719284933 B B (2) 40 20 2.9468891420 80.1889315160 A A (1) 41 21 3.4534473184 93.9730804805 A A (1) 42 65 3.4956223452 95.1207213245 B B (2) 43 66 3.5776261395 97.3521580456 B B (2) 44 22 3.5919308118 97.7414079743 A A (1) 45 23 3.7298342546 101.4939514862 A A (1) 46 67 3.8118291040 103.7251448033 B B (2) 47 24 3.8580930031 104.9840495193 A A (1) 48 68 3.8946202483 105.9780064078 B B (2) 49 25 4.0089727108 109.0896951566 A A (1) 50 69 4.0285155783 109.6214836255 B B (2) 51 26 4.0433790281 110.0259386604 A A (1) 52 70 4.1301434006 112.3869173033 B B (2) 53 27 4.1977383990 114.2262707481 A A (1) 54 71 4.2546421573 115.7747007570 B B (2) 55 28 4.3855084737 119.3357543214 A A (1) 56 72 4.4644995244 121.4852101200 B B (2) 57 29 4.5071123273 122.6447634567 A A (1) 58 73 4.7397404407 128.9748963375 B B (2) 59 30 4.8473614869 131.9034139314 A A (1) 60 74 4.8904821001 133.0767854879 B B (2) 61 31 5.1792986265 140.9358828413 A A (1) 62 75 5.2589974465 143.1045980222 B B (2) 63 32 5.3831862700 146.4839477646 A A (1) 64 33 5.4504669923 148.3147493247 A A (1) 65 76 5.5756919132 151.7222927109 B B (2) 66 34 5.7321837683 155.9806526449 A A (1) 67 77 5.9817010276 162.7703625561 B B (2) 68 78 6.3074270457 171.6338182548 B B (2) 69 35 6.3111772360 171.7358661226 A A (1) 70 79 6.5760749380 178.9440991651 B B (2) 71 36 6.7870994932 184.6863693324 A A (1) 72 80 6.8341404237 185.9664181466 B B (2) 73 37 6.8603485878 186.6795785595 A A (1) 74 38 6.8757570605 187.0988644241 A A (1) 75 81 6.9046717296 187.8856725811 B B (2) 76 82 7.0708854521 192.4085779821 B B (2) 77 39 7.0758662233 192.5441116582 A A (1) 78 83 7.1148118168 193.6038751504 B B (2) 79 40 7.1349486098 194.1518251546 A A (1) 80 84 7.2149034070 196.3275058289 B B (2) 81 41 7.2737364883 197.9284353857 A A (1) 82 85 7.4072017201 201.5602090340 B B (2) 83 42 7.5417012227 205.2201266237 A A (1) 84 86 7.5847626103 206.3918865691 B B (2) 85 43 8.0074150818 217.8928451931 A A (1) 86 87 8.1396187563 221.4902901229 B B (2) 87 44 11.1775186545 304.1557502572 A A (1) 88 88 11.6781931880 317.7797971580 B B (2) VSCF finished. @CHECKOUT-I, Total execution time (CPU/WALL): 1.75/ 1.76 seconds. --executable xvscf finished with status 0 in 1.76 seconds (walltime). --invoking executable-- /home/harding/cfour_testsuite/bin/xvtran @GETMEM-I, Allocated 305 MB of main memory. Partial RHF integral transformation Transformation of IIII integrals : 1 pass through the AO integral file was required. 869890 AO integrals were read. 339890 MO integrals were written to HF2. Transformation of IIJJ integrals : 1 pass through the AO integral file was required. 868900 AO integrals were read. 340500 MO integrals were written to HF2. Transformation of IJIJ integrals : 1 pass through the AO integral file was required. 1665736 AO integrals were read. 657436 MO integrals were written to HF2. Summary of active molecular orbitals: ------------------------------------------------------------------------ Index Eigenvalue Symmetry Index Eigenvalue Symmetry ------------------------------------------------------------------------ 1 -20.6260045 1 45 7.2737365 1 2 -1.4757666 1 46 7.5417012 1 3 -0.7097902 1 47 8.0074151 1 4 -0.6076618 1 48 11.1775187 1 5 -0.5170407 1 49 0.1586259 2 6 -20.6257191 2 50 0.2818844 2 7 -1.2109851 2 51 0.5591721 2 8 -0.7106854 2 52 0.6746706 2 9 -0.4826870 2 53 0.7874460 2 10 0.1481200 1 54 0.8305752 2 11 0.5790265 1 55 0.8783394 2 12 0.6651612 1 56 0.9976570 2 13 0.7590092 1 57 1.2887980 2 14 0.8498460 1 58 1.6227522 2 15 0.8686397 1 59 1.7733218 2 16 1.0060310 1 60 2.0744727 2 17 1.3181336 1 61 2.1434264 2 18 1.5215469 1 62 2.3559588 2 19 1.6833542 1 63 2.5434942 2 20 1.9962797 1 64 2.8580659 2 21 2.0696892 1 65 3.4956223 2 22 2.1905600 1 66 3.5776261 2 23 2.4193300 1 67 3.8118291 2 24 2.9468891 1 68 3.8946202 2 25 3.4534473 1 69 4.0285156 2 26 3.5919308 1 70 4.1301434 2 27 3.7298343 1 71 4.2546422 2 28 3.8580930 1 72 4.4644995 2 29 4.0089727 1 73 4.7397404 2 30 4.0433790 1 74 4.8904821 2 31 4.1977384 1 75 5.2589974 2 32 4.3855085 1 76 5.5756919 2 33 4.5071123 1 77 5.9817010 2 34 4.8473615 1 78 6.3074270 2 35 5.1792986 1 79 6.5760749 2 36 5.3831863 1 80 6.8341404 2 37 5.4504670 1 81 6.9046717 2 38 5.7321838 1 82 7.0708855 2 39 6.3111772 1 83 7.1148118 2 40 6.7870995 1 84 7.2149034 2 41 6.8603486 1 85 7.4072017 2 42 6.8757571 1 86 7.5847626 2 43 7.0758662 1 87 8.1396188 2 44 7.1349486 1 88 11.6781932 2 ------------------------------------------------------------------------ @CHECKOUT-I, Total execution time (CPU/WALL): 0.47/ 0.50 seconds. --executable xvtran finished with status 0 in 0.50 seconds (walltime). --invoking executable-- /home/harding/cfour_testsuite/bin/xintprc @GETMEM-I, Allocated 305 MB of main memory. @GMOIAA-I, Processing MO integrals for spin case AA. @GMOIAA-I, Generation of integral list completed. TYPE NUMBER ---- -------- PPPP 0 PPPH 1123360 PPHH 126736 PHPH 71200 PHHH 15995 HHHH 535 TOTAL 1337826 @FORMT2-I, Second-order MP correlation energies: ------------------------------------------------ E(SCF) = -150.836287019399 a.u. E2(AA) = -0.064531153823 a.u. E2(AB) = -0.393424657842 a.u. E2(TOT) = -0.522486965488 a.u. Total MP2 energy = -151.358773984887 a.u. ------------------------------------------------ Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 50 50]-0.04908 [ 3 3 50 50]-0.03142 [ 4 3 50 50]-0.02787 [ 3 4 50 50]-0.02787 [ 4 4 50 49]-0.02006 [ 4 4 49 50]-0.02006 [ 5 5 50 50]-0.01979 [ 9 4 13 50] 0.01891 [ 4 9 50 13] 0.01891 [ 9 9 13 13]-0.01814 [ 4 4 54 50] 0.01803 [ 4 4 50 54] 0.01803 [ 5 4 53 50]-0.01691 [ 4 5 50 53]-0.01691 [ 7 7 50 50]-0.01643 ----------------------------------------------------------------------------- Norm of T2AB vector ( 252761 symmetry allowed elements): 0.3005478978. ----------------------------------------------------------------------------- @CHECKOUT-I, Total execution time (CPU/WALL): 0.20/ 0.24 seconds. --executable xintprc finished with status 0 in 0.24 seconds (walltime). calling xvcc --invoking executable-- /home/harding/cfour_testsuite/bin/xecc @GETMEM-I, Allocated 305 MB of main memory. CCSD(T) energy will be calculated. AO based algorithm is used. Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 50 50]-0.04908 [ 3 3 50 50]-0.03142 [ 4 3 50 50]-0.02787 [ 3 4 50 50]-0.02787 [ 4 4 50 49]-0.02006 [ 4 4 49 50]-0.02006 [ 5 5 50 50]-0.01979 [ 9 4 13 50] 0.01891 [ 4 9 50 13] 0.01891 [ 9 9 13 13]-0.01814 [ 4 4 54 50] 0.01803 [ 4 4 50 54] 0.01803 [ 5 4 53 50]-0.01691 [ 4 5 50 53]-0.01691 [ 7 7 50 50]-0.01643 ----------------------------------------------------------------------------- Norm of T2AB vector ( 252761 symmetry allowed elements): 0.3005478978. ----------------------------------------------------------------------------- The total correlation energy is -0.522486965488 a.u. Resorts of amplitudes and integrals (CPU/WALL): 0.01/ 0.01 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**(-12). Maximum number of iterations is 100. >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> Iteration Nr. 1 started: Generation of Intermediates required (CPU/WALL): 0.11/ 0.12 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 1.0 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar required (CPU/WALL): 1.11/ 1.11 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000855272-0.0073822105 8 49 T2 AB 0.0000001516-0.0033140755 5 5 50 50 ------------------------------------------------------------------- The total correlation energy is -0.514922764742 a.u. Convergence information after 1 iterations: Largest element of residual vector : -0.73822105E-02. Largest element of DIIS residual : -0.73822105E-02. Iteration Nr. 1 required (CPU/WALL): 1.25/ 1.25 seconds. >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> Iteration Nr. 2 started: Generation of Intermediates required (CPU/WALL): 0.11/ 0.11 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 1.0 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar required (CPU/WALL): 1.11/ 1.11 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000091465-0.0008815230 5 13 T2 AB 0.0000000762-0.0055124873 4 4 50 50 ------------------------------------------------------------------- The total correlation energy is -0.528064520160 a.u. Convergence information after 2 iterations: Largest element of residual vector : -0.55124873E-02. Largest element of DIIS residual : -0.52681027E-02. Iteration Nr. 2 required (CPU/WALL): 1.24/ 1.24 seconds. >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> Iteration Nr. 3 started: Generation of Intermediates required (CPU/WALL): 0.11/ 0.11 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 1.0 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar required (CPU/WALL): 1.11/ 1.11 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000102960-0.0014960126 8 49 T2 AB 0.0000000245-0.0015614557 4 4 50 50 ------------------------------------------------------------------- The total correlation energy is -0.528010596209 a.u. Convergence information after 3 iterations: Largest element of residual vector : -0.15614557E-02. Largest element of DIIS residual : -0.11897387E-02. Iteration Nr. 3 required (CPU/WALL): 1.25/ 1.25 seconds. >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> Iteration Nr. 4 started: Generation of Intermediates required (CPU/WALL): 0.11/ 0.11 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 1.0 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar required (CPU/WALL): 1.11/ 1.11 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000020241-0.0003831911 8 50 T2 AB 0.0000000062-0.0003428860 4 4 50 50 ------------------------------------------------------------------- The total correlation energy is -0.529366713536 a.u. Convergence information after 4 iterations: Largest element of residual vector : -0.38319112E-03. Largest element of DIIS residual : -0.29158953E-03. Iteration Nr. 4 required (CPU/WALL): 1.25/ 1.26 seconds. >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> Iteration Nr. 5 started: Generation of Intermediates required (CPU/WALL): 0.11/ 0.11 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 1.0 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar required (CPU/WALL): 1.11/ 1.11 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000014759-0.0002941973 8 50 T2 AB 0.0000000017-0.0000954798 5 4 50 50 ------------------------------------------------------------------- The total correlation energy is -0.529435119957 a.u. Convergence information after 5 iterations: Largest element of residual vector : -0.29419731E-03. Largest element of DIIS residual : -0.21791089E-03. Iteration Nr. 5 required (CPU/WALL): 1.26/ 1.26 seconds. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 49 ]-0.01079 [ 3 13 ]-0.00884 [ 5 13 ]-0.00860 [ 4 14 ]-0.00830 [ 4 21 ] 0.00818 [ 8 53 ]-0.00699 [ 4 12 ] 0.00689 [ 8 52 ] 0.00676 [ 4 28 ]-0.00660 [ 9 53 ] 0.00570 [ 9 51 ]-0.00562 [ 7 52 ]-0.00542 [ 5 11 ]-0.00518 [ 5 21 ] 0.00518 [ 5 28 ]-0.00476 ----------------------------------------------------------------------------- Norm of T1AA vector ( 355 symmetry allowed elements): 0.0367434887. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 50 50]-0.06006 [ 3 3 50 50]-0.03499 [ 4 3 50 50]-0.03278 [ 3 4 50 50]-0.03278 [ 5 5 50 50]-0.02743 [ 4 4 50 49]-0.02510 [ 4 4 49 50]-0.02510 [ 5 4 50 50]-0.02124 [ 4 5 50 50]-0.02124 [ 4 4 54 50] 0.02065 [ 4 4 50 54] 0.02065 [ 9 9 50 50]-0.02022 [ 9 9 13 13]-0.01800 [ 4 4 52 50] 0.01747 [ 4 4 50 52] 0.01747 ----------------------------------------------------------------------------- Norm of T2AB vector ( 252761 symmetry allowed elements): 0.3263461575. ----------------------------------------------------------------------------- >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> Iteration Nr. 6 started: Generation of Intermediates required (CPU/WALL): 0.11/ 0.11 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 1.0 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar required (CPU/WALL): 1.11/ 1.11 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000005615-0.0001145945 8 50 T2 AB 0.0000000006 0.0000421279 3 3 50 50 ------------------------------------------------------------------- The total correlation energy is -0.529443519174 a.u. Convergence information after 6 iterations: Largest element of residual vector : -0.11459446E-03. Largest element of DIIS residual : -0.80248778E-04. Iteration Nr. 6 required (CPU/WALL): 1.26/ 1.26 seconds. >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> Iteration Nr. 7 started: Generation of Intermediates required (CPU/WALL): 0.11/ 0.11 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 1.0 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar required (CPU/WALL): 1.11/ 1.11 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000003025-0.0000624682 9 50 T2 AB 0.0000000002 0.0000154419 3 3 50 50 ------------------------------------------------------------------- The total correlation energy is -0.529443924131 a.u. Convergence information after 7 iterations: Largest element of residual vector : -0.62468237E-04. Largest element of DIIS residual : -0.39965611E-04. Iteration Nr. 7 required (CPU/WALL): 1.26/ 1.26 seconds. >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> Iteration Nr. 8 started: Generation of Intermediates required (CPU/WALL): 0.11/ 0.11 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 1.0 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar required (CPU/WALL): 1.11/ 1.11 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000001136-0.0000320792 9 50 T2 AB 0.0000000001 0.0000056863 3 4 50 50 ------------------------------------------------------------------- The total correlation energy is -0.529444055656 a.u. Convergence information after 8 iterations: Largest element of residual vector : -0.32079249E-04. Largest element of DIIS residual : -0.24575247E-04. Iteration Nr. 8 required (CPU/WALL): 1.26/ 1.26 seconds. >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> Iteration Nr. 9 started: Generation of Intermediates required (CPU/WALL): 0.11/ 0.11 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 1.0 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar required (CPU/WALL): 1.11/ 1.11 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000624-0.0000170655 9 50 T2 AB 0.0000000001-0.0000045776 4 4 50 50 ------------------------------------------------------------------- The total correlation energy is -0.529444788864 a.u. Convergence information after 9 iterations: Largest element of residual vector : -0.17065481E-04. Largest element of DIIS residual : -0.12067181E-04. Iteration Nr. 9 required (CPU/WALL): 1.26/ 1.26 seconds. >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> Iteration Nr. 10 started: Generation of Intermediates required (CPU/WALL): 0.11/ 0.11 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 1.0 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar required (CPU/WALL): 1.11/ 1.11 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000353-0.0000102357 9 50 T2 AB 0.0000000000-0.0000022071 4 4 50 50 ------------------------------------------------------------------- The total correlation energy is -0.529444807992 a.u. Convergence information after 10 iterations: Largest element of residual vector : -0.10235714E-04. Largest element of DIIS residual : -0.43224564E-05. Iteration Nr. 10 required (CPU/WALL): 1.26/ 1.26 seconds. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 49 ]-0.01098 [ 3 13 ]-0.00883 [ 5 13 ]-0.00859 [ 4 14 ]-0.00828 [ 4 21 ] 0.00818 [ 8 53 ]-0.00700 [ 4 12 ] 0.00688 [ 8 52 ] 0.00683 [ 4 28 ]-0.00660 [ 9 53 ] 0.00566 [ 9 51 ]-0.00564 [ 7 52 ]-0.00542 [ 5 11 ]-0.00519 [ 5 21 ] 0.00518 [ 5 28 ]-0.00476 ----------------------------------------------------------------------------- Norm of T1AA vector ( 355 symmetry allowed elements): 0.0369130298. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 50 50]-0.06009 [ 3 3 50 50]-0.03488 [ 4 3 50 50]-0.03276 [ 3 4 50 50]-0.03276 [ 5 5 50 50]-0.02744 [ 4 4 50 49]-0.02511 [ 4 4 49 50]-0.02511 [ 5 4 50 50]-0.02131 [ 4 5 50 50]-0.02131 [ 4 4 54 50] 0.02066 [ 4 4 50 54] 0.02066 [ 9 9 50 50]-0.02026 [ 9 9 13 13]-0.01798 [ 4 4 52 50] 0.01748 [ 4 4 50 52] 0.01748 ----------------------------------------------------------------------------- Norm of T2AB vector ( 252761 symmetry allowed elements): 0.3263140662. ----------------------------------------------------------------------------- >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> Iteration Nr. 11 started: Generation of Intermediates required (CPU/WALL): 0.11/ 0.11 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 1.0 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar required (CPU/WALL): 1.11/ 1.11 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000124-0.0000025594 9 50 T2 AB 0.0000000000-0.0000010875 4 4 50 50 ------------------------------------------------------------------- The total correlation energy is -0.529445038321 a.u. Convergence information after 11 iterations: Largest element of residual vector : -0.25594001E-05. Largest element of DIIS residual : 0.12834924E-05. Iteration Nr. 11 required (CPU/WALL): 1.26/ 1.26 seconds. >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> Iteration Nr. 12 started: Generation of Intermediates required (CPU/WALL): 0.11/ 0.11 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 1.0 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar required (CPU/WALL): 1.11/ 1.11 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000043-0.0000010242 9 50 T2 AB 0.0000000000-0.0000002424 4 3 50 50 ------------------------------------------------------------------- The total correlation energy is -0.529445056962 a.u. Convergence information after 12 iterations: Largest element of residual vector : -0.10241946E-05. Largest element of DIIS residual : 0.46400413E-06. Iteration Nr. 12 required (CPU/WALL): 1.26/ 1.26 seconds. >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> Iteration Nr. 13 started: Generation of Intermediates required (CPU/WALL): 0.11/ 0.11 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 1.0 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar required (CPU/WALL): 1.11/ 1.11 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000013-0.0000002618 9 50 T2 AB 0.0000000000-0.0000001248 9 9 50 50 ------------------------------------------------------------------- The total correlation energy is -0.529445066139 a.u. Convergence information after 13 iterations: Largest element of residual vector : -0.26179910E-06. Largest element of DIIS residual : -0.13832553E-06. Iteration Nr. 13 required (CPU/WALL): 1.26/ 1.26 seconds. >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> Iteration Nr. 14 started: Generation of Intermediates required (CPU/WALL): 0.11/ 0.11 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 1.0 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar required (CPU/WALL): 1.11/ 1.11 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000008-0.0000001341 9 50 T2 AB 0.0000000000-0.0000000636 9 9 50 50 ------------------------------------------------------------------- The total correlation energy is -0.529445058367 a.u. Convergence information after 14 iterations: Largest element of residual vector : -0.13407139E-06. Largest element of DIIS residual : -0.42118656E-07. Iteration Nr. 14 required (CPU/WALL): 1.26/ 1.26 seconds. >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> Iteration Nr. 15 started: Generation of Intermediates required (CPU/WALL): 0.11/ 0.11 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 1.0 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar required (CPU/WALL): 1.11/ 1.11 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000002-0.0000000432 9 50 T2 AB 0.0000000000-0.0000000265 9 9 50 50 ------------------------------------------------------------------- The total correlation energy is -0.529445057854 a.u. Convergence information after 15 iterations: Largest element of residual vector : -0.43165638E-07. Largest element of DIIS residual : -0.34653845E-07. Iteration Nr. 15 required (CPU/WALL): 1.26/ 1.26 seconds. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 49 ]-0.01098 [ 3 13 ]-0.00883 [ 5 13 ]-0.00859 [ 4 14 ]-0.00828 [ 4 21 ] 0.00818 [ 8 53 ]-0.00699 [ 4 12 ] 0.00688 [ 8 52 ] 0.00683 [ 4 28 ]-0.00660 [ 9 53 ] 0.00566 [ 9 51 ]-0.00564 [ 7 52 ]-0.00542 [ 5 11 ]-0.00519 [ 5 21 ] 0.00518 [ 5 28 ]-0.00476 ----------------------------------------------------------------------------- Norm of T1AA vector ( 355 symmetry allowed elements): 0.0369129057. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 50 50]-0.06009 [ 3 3 50 50]-0.03488 [ 4 3 50 50]-0.03276 [ 3 4 50 50]-0.03276 [ 5 5 50 50]-0.02743 [ 4 4 50 49]-0.02511 [ 4 4 49 50]-0.02511 [ 5 4 50 50]-0.02131 [ 4 5 50 50]-0.02131 [ 4 4 54 50] 0.02066 [ 4 4 50 54] 0.02066 [ 9 9 50 50]-0.02026 [ 9 9 13 13]-0.01798 [ 4 4 52 50] 0.01748 [ 4 4 50 52] 0.01748 ----------------------------------------------------------------------------- Norm of T2AB vector ( 252761 symmetry allowed elements): 0.3263148298. ----------------------------------------------------------------------------- >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> Iteration Nr. 16 started: Generation of Intermediates required (CPU/WALL): 0.11/ 0.11 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 1.0 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar required (CPU/WALL): 1.11/ 1.11 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000001-0.0000000222 9 50 T2 AB 0.0000000000-0.0000000067 9 9 50 50 ------------------------------------------------------------------- The total correlation energy is -0.529445058929 a.u. Convergence information after 16 iterations: Largest element of residual vector : -0.22221521E-07. Largest element of DIIS residual : -0.14008194E-07. Iteration Nr. 16 required (CPU/WALL): 1.26/ 1.26 seconds. >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> Iteration Nr. 17 started: Generation of Intermediates required (CPU/WALL): 0.11/ 0.11 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 1.0 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar required (CPU/WALL): 1.11/ 1.11 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000001-0.0000000136 9 50 T2 AB 0.0000000000-0.0000000032 9 9 50 50 ------------------------------------------------------------------- The total correlation energy is -0.529445059596 a.u. Convergence information after 17 iterations: Largest element of residual vector : -0.13579335E-07. Largest element of DIIS residual : -0.71959904E-08. Iteration Nr. 17 required (CPU/WALL): 1.26/ 1.26 seconds. >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> Iteration Nr. 18 started: Generation of Intermediates required (CPU/WALL): 0.11/ 0.11 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 1.0 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar required (CPU/WALL): 1.11/ 1.11 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000-0.0000000040 9 50 T2 AB 0.0000000000-0.0000000018 4 4 50 50 ------------------------------------------------------------------- The total correlation energy is -0.529445060539 a.u. Convergence information after 18 iterations: Largest element of residual vector : -0.40274540E-08. Largest element of DIIS residual : -0.32207016E-08. Iteration Nr. 18 required (CPU/WALL): 1.26/ 1.26 seconds. >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> Iteration Nr. 19 started: Generation of Intermediates required (CPU/WALL): 0.11/ 0.11 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 1.0 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar required (CPU/WALL): 1.11/ 1.11 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000-0.0000000027 9 50 T2 AB 0.0000000000-0.0000000005 4 4 50 50 ------------------------------------------------------------------- The total correlation energy is -0.529445060579 a.u. Convergence information after 19 iterations: Largest element of residual vector : -0.27174917E-08. Largest element of DIIS residual : -0.14284006E-08. Iteration Nr. 19 required (CPU/WALL): 1.26/ 1.26 seconds. >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> Iteration Nr. 20 started: Generation of Intermediates required (CPU/WALL): 0.11/ 0.11 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 1.0 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar required (CPU/WALL): 1.11/ 1.11 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000-0.0000000010 9 50 T2 AB 0.0000000000 0.0000000002 5 4 50 50 ------------------------------------------------------------------- The total correlation energy is -0.529445060655 a.u. Convergence information after 20 iterations: Largest element of residual vector : -0.10060170E-08. Largest element of DIIS residual : -0.46673399E-09. Iteration Nr. 20 required (CPU/WALL): 1.26/ 1.26 seconds. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 49 ]-0.01098 [ 3 13 ]-0.00883 [ 5 13 ]-0.00859 [ 4 14 ]-0.00828 [ 4 21 ] 0.00818 [ 8 53 ]-0.00699 [ 4 12 ] 0.00688 [ 8 52 ] 0.00683 [ 4 28 ]-0.00660 [ 9 53 ] 0.00566 [ 9 51 ]-0.00564 [ 7 52 ]-0.00542 [ 5 11 ]-0.00519 [ 5 21 ] 0.00518 [ 5 28 ]-0.00476 ----------------------------------------------------------------------------- Norm of T1AA vector ( 355 symmetry allowed elements): 0.0369129342. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 50 50]-0.06009 [ 3 3 50 50]-0.03488 [ 4 3 50 50]-0.03276 [ 3 4 50 50]-0.03276 [ 5 5 50 50]-0.02743 [ 4 4 50 49]-0.02511 [ 4 4 49 50]-0.02511 [ 5 4 50 50]-0.02131 [ 4 5 50 50]-0.02131 [ 4 4 54 50] 0.02066 [ 4 4 50 54] 0.02066 [ 9 9 50 50]-0.02026 [ 9 9 13 13]-0.01798 [ 4 4 52 50] 0.01748 [ 4 4 50 52] 0.01748 ----------------------------------------------------------------------------- Norm of T2AB vector ( 252761 symmetry allowed elements): 0.3263148408. ----------------------------------------------------------------------------- >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> Iteration Nr. 21 started: Generation of Intermediates required (CPU/WALL): 0.11/ 0.11 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 1.0 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar required (CPU/WALL): 1.11/ 1.11 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000-0.0000000004 9 50 T2 AB 0.0000000000 0.0000000001 5 4 50 50 ------------------------------------------------------------------- The total correlation energy is -0.529445060618 a.u. Convergence information after 21 iterations: Largest element of residual vector : -0.44359511E-09. Largest element of DIIS residual : 0.79029965E-10. Iteration Nr. 21 required (CPU/WALL): 1.26/ 1.26 seconds. >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> Iteration Nr. 22 started: Generation of Intermediates required (CPU/WALL): 0.11/ 0.11 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 1.0 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar required (CPU/WALL): 1.11/ 1.11 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000001 4 10 T2 AB 0.0000000000 0.0000000000 4 5 50 50 ------------------------------------------------------------------- The total correlation energy is -0.529445060595 a.u. Convergence information after 22 iterations: Largest element of residual vector : 0.76356695E-10. Largest element of DIIS residual : -0.43275465E-10. Iteration Nr. 22 required (CPU/WALL): 1.26/ 1.26 seconds. >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> Iteration Nr. 23 started: Generation of Intermediates required (CPU/WALL): 0.11/ 0.11 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 1.0 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar required (CPU/WALL): 1.11/ 1.11 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 9 50 T2 AB 0.0000000000 0.0000000000 5 4 50 49 ------------------------------------------------------------------- The total correlation energy is -0.529445060593 a.u. Convergence information after 23 iterations: Largest element of residual vector : -0.26586106E-10. Largest element of DIIS residual : -0.14946253E-10. Iteration Nr. 23 required (CPU/WALL): 1.26/ 1.26 seconds. >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> Iteration Nr. 24 started: Generation of Intermediates required (CPU/WALL): 0.11/ 0.11 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 1.0 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar required (CPU/WALL): 1.11/ 1.11 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 4 10 T2 AB 0.0000000000 0.0000000000 4 5 50 50 ------------------------------------------------------------------- The total correlation energy is -0.529445060593 a.u. Convergence information after 24 iterations: Largest element of residual vector : 0.11396641E-10. Largest element of DIIS residual : 0.46694398E-11. Iteration Nr. 24 required (CPU/WALL): 1.26/ 1.26 seconds. >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> Iteration Nr. 25 started: Generation of Intermediates required (CPU/WALL): 0.11/ 0.11 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 1.0 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar required (CPU/WALL): 1.11/ 1.11 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 5 10 T2 AB 0.0000000000 0.0000000000 9 9 50 50 ------------------------------------------------------------------- The total correlation energy is -0.529445060593 a.u. Convergence information after 25 iterations: Largest element of residual vector : -0.32545013E-11. Largest element of DIIS residual : -0.31601812E-11. Iteration Nr. 25 required (CPU/WALL): 1.26/ 1.26 seconds. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 49 ]-0.01098 [ 3 13 ]-0.00883 [ 5 13 ]-0.00859 [ 4 14 ]-0.00828 [ 4 21 ] 0.00818 [ 8 53 ]-0.00699 [ 4 12 ] 0.00688 [ 8 52 ] 0.00683 [ 4 28 ]-0.00660 [ 9 53 ] 0.00566 [ 9 51 ]-0.00564 [ 7 52 ]-0.00542 [ 5 11 ]-0.00519 [ 5 21 ] 0.00518 [ 5 28 ]-0.00476 ----------------------------------------------------------------------------- Norm of T1AA vector ( 355 symmetry allowed elements): 0.0369129344. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 50 50]-0.06009 [ 3 3 50 50]-0.03488 [ 4 3 50 50]-0.03276 [ 3 4 50 50]-0.03276 [ 5 5 50 50]-0.02743 [ 4 4 50 49]-0.02511 [ 4 4 49 50]-0.02511 [ 5 4 50 50]-0.02131 [ 4 5 50 50]-0.02131 [ 4 4 54 50] 0.02066 [ 4 4 50 54] 0.02066 [ 9 9 50 50]-0.02026 [ 9 9 13 13]-0.01798 [ 4 4 52 50] 0.01748 [ 4 4 50 52] 0.01748 ----------------------------------------------------------------------------- Norm of T2AB vector ( 252761 symmetry allowed elements): 0.3263148406. ----------------------------------------------------------------------------- >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> Iteration Nr. 26 started: Generation of Intermediates required (CPU/WALL): 0.11/ 0.11 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 1.0 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar required (CPU/WALL): 1.11/ 1.11 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 8 49 T2 AB 0.0000000000 0.0000000000 9 9 50 50 ------------------------------------------------------------------- The total correlation energy is -0.529445060593 a.u. Convergence information after 26 iterations: Largest element of residual vector : 0.16235763E-11. Largest element of DIIS residual : 0.11442927E-11. Iteration Nr. 26 required (CPU/WALL): 1.26/ 1.26 seconds. >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> Iteration Nr. 27 started: Generation of Intermediates required (CPU/WALL): 0.11/ 0.11 seconds. Transformation of t(ab,ij) amplitudes required 0.0 seconds. Contraction of t(mu nu,ij) with AO integrals required 1.0 seconds. Backtransformation of t(mu nu,ij) increments required 0.0 seconds. Construction of Hbar required (CPU/WALL): 1.11/ 1.11 seconds. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 5 10 T2 AB 0.0000000000 0.0000000000 9 9 50 50 ------------------------------------------------------------------- The total correlation energy is -0.529445060594 a.u. Convergence information after 27 iterations: Largest element of residual vector : -0.65667610E-12. Largest element of DIIS residual : -0.51669014E-12. Amplitude equations converged in 27 iterations. Iteration Nr. 27 required (CPU/WALL): 1.26/ 1.26 seconds. The total correlation energy is -0.529445060594 a.u. Summary of iterative solution of CC equations: ----------------------------------------------------------- Correlation Total Iteration Energy Energy ----------------------------------------------------------- 0 -0.5224869654880870 -151.358773984887 DIIS 1 -0.5149227647423169 -151.351209784141 DIIS 2 -0.5280645201604589 -151.364351539559 DIIS 3 -0.5280105962091199 -151.364297615608 DIIS 4 -0.5293667135358470 -151.365653732935 DIIS 5 -0.5294351199565341 -151.365722139355 DIIS 6 -0.5294435191743101 -151.365730538573 DIIS 7 -0.5294439241306546 -151.365730943529 DIIS 8 -0.5294440556558533 -151.365731075055 DIIS 9 -0.5294447888643069 -151.365731808263 DIIS 10 -0.5294448079917833 -151.365731827391 DIIS 11 -0.5294450383212992 -151.365732057720 DIIS 12 -0.5294450569618625 -151.365732076361 DIIS 13 -0.5294450661392378 -151.365732085538 DIIS 14 -0.5294450583673487 -151.365732077766 DIIS 15 -0.5294450578537107 -151.365732077253 DIIS 16 -0.5294450589290478 -151.365732078328 DIIS 17 -0.5294450595960319 -151.365732078995 DIIS 18 -0.5294450605387979 -151.365732079938 DIIS 19 -0.5294450605785771 -151.365732079977 DIIS 20 -0.5294450606554075 -151.365732080054 DIIS 21 -0.5294450606180781 -151.365732080017 DIIS 22 -0.5294450605948311 -151.365732079994 DIIS 23 -0.5294450605925564 -151.365732079991 DIIS 24 -0.5294450605927109 -151.365732079992 DIIS 25 -0.5294450605934654 -151.365732079992 DIIS 26 -0.5294450605934866 -151.365732079992 DIIS 27 -0.5294450605935559 -151.365732079992 DIIS ----------------------------------------------------------- A miracle come to pass. The CC iterations have converged. Non-iterative perturbative treatment of triple excitations using the CCSD(T) method ... ... required (CPU/WALL): 0.03/ 10.49 seconds. -------------------------------------------------------------------------------- HF-SCF energy -150.836287019399 MP2 correlation energy -0.522486965488 MP2 energy -151.358773984887 CCSD correlation energy -0.529445060594 CCSD energy -151.365732079992 -------------------------------------------------------------------------------- CCSD(T) energy -151.384415634283 -------------------------------------------------------------------------------- @CHECKOUT-I, Total execution time (CPU/WALL): 44.65/ 44.68 seconds. --executable xecc finished with status 0 in 44.69 seconds (walltime). --invoking executable-- /home/harding/cfour_testsuite/bin/xlcc @GETMEM-I, Allocated 305 MB of main memory. Lambda equations are solved for CCSD(T) AO based algorithm is used. The total correlation energy is -0.529498162771 a.u. Starting iterative solution of the Lambda equations. The DIIS procedure is used to accelerate convergence. 5 expansion vectors are used in the DIIS extrapolation. Convergence criterium is 10**(-12). Maximum number of iterations is 100. The total correlation energy is -0.554445229518 a.u. Convergence information after 1 iterations: Largest element of residual vector : -0.86545962E-02. Largest element of DIIS residual : -0.86545962E-02. The total correlation energy is -0.549559155519 a.u. Convergence information after 2 iterations: Largest element of residual vector : -0.17385299E-02. Largest element of DIIS residual : -0.13259334E-02. The total correlation energy is -0.550751319813 a.u. Convergence information after 3 iterations: Largest element of residual vector : -0.83894335E-03. Largest element of DIIS residual : -0.26981643E-03. The total correlation energy is -0.550749979041 a.u. Convergence information after 4 iterations: Largest element of residual vector : -0.23477676E-03. Largest element of DIIS residual : -0.18979282E-03. The total correlation energy is -0.550783157538 a.u. Convergence information after 5 iterations: Largest element of residual vector : -0.87665797E-04. Largest element of DIIS residual : -0.62468302E-04. The total correlation energy is -0.550790984366 a.u. Convergence information after 6 iterations: Largest element of residual vector : -0.49625253E-04. Largest element of DIIS residual : -0.29545784E-04. The total correlation energy is -0.550790011490 a.u. Convergence information after 7 iterations: Largest element of residual vector : -0.16060217E-04. Largest element of DIIS residual : -0.72234500E-05. The total correlation energy is -0.550789713274 a.u. Convergence information after 8 iterations: Largest element of residual vector : -0.48197473E-05. Largest element of DIIS residual : -0.38108966E-05. The total correlation energy is -0.550789464079 a.u. Convergence information after 9 iterations: Largest element of residual vector : -0.33326802E-05. Largest element of DIIS residual : -0.27566065E-05. The total correlation energy is -0.550789555950 a.u. Convergence information after 10 iterations: Largest element of residual vector : -0.18348255E-05. Largest element of DIIS residual : -0.12939424E-05. The total correlation energy is -0.550789555825 a.u. Convergence information after 11 iterations: Largest element of residual vector : -0.10821464E-05. Largest element of DIIS residual : -0.61784634E-06. The total correlation energy is -0.550789582460 a.u. Convergence information after 12 iterations: Largest element of residual vector : -0.42548031E-06. Largest element of DIIS residual : -0.16240143E-06. The total correlation energy is -0.550789578618 a.u. Convergence information after 13 iterations: Largest element of residual vector : -0.13835127E-06. Largest element of DIIS residual : -0.57760863E-07. The total correlation energy is -0.550789579625 a.u. Convergence information after 14 iterations: Largest element of residual vector : -0.36437819E-07. Largest element of DIIS residual : -0.25962017E-07. The total correlation energy is -0.550789579210 a.u. Convergence information after 15 iterations: Largest element of residual vector : -0.17700216E-07. Largest element of DIIS residual : -0.91076017E-08. The total correlation energy is -0.550789578811 a.u. Convergence information after 16 iterations: Largest element of residual vector : -0.58307549E-08. Largest element of DIIS residual : -0.34587934E-08. The total correlation energy is -0.550789579053 a.u. Convergence information after 17 iterations: Largest element of residual vector : -0.17875879E-08. Largest element of DIIS residual : -0.19169657E-08. The total correlation energy is -0.550789578979 a.u. Convergence information after 18 iterations: Largest element of residual vector : -0.17332417E-08. Largest element of DIIS residual : -0.14246846E-08. The total correlation energy is -0.550789579046 a.u. Convergence information after 19 iterations: Largest element of residual vector : -0.95899889E-09. Largest element of DIIS residual : -0.79957625E-09. The total correlation energy is -0.550789579052 a.u. Convergence information after 20 iterations: Largest element of residual vector : -0.63048119E-09. Largest element of DIIS residual : -0.28366872E-09. The total correlation energy is -0.550789579058 a.u. Convergence information after 21 iterations: Largest element of residual vector : -0.24513152E-09. Largest element of DIIS residual : -0.11502294E-09. The total correlation energy is -0.550789579059 a.u. Convergence information after 22 iterations: Largest element of residual vector : -0.92378606E-10. Largest element of DIIS residual : -0.18862871E-10. The total correlation energy is -0.550789579057 a.u. Convergence information after 23 iterations: Largest element of residual vector : -0.20557060E-10. Largest element of DIIS residual : -0.67697449E-11. The total correlation energy is -0.550789579057 a.u. Convergence information after 24 iterations: Largest element of residual vector : -0.34584575E-11. Largest element of DIIS residual : -0.37471428E-11. The total correlation energy is -0.550789579056 a.u. Convergence information after 25 iterations: Largest element of residual vector : -0.26483932E-11. Largest element of DIIS residual : 0.18772510E-11. The total correlation energy is -0.550789579056 a.u. Convergence information after 26 iterations: Largest element of residual vector : 0.10912903E-11. Largest element of DIIS residual : 0.79974640E-12. The total correlation energy is -0.550789579056 a.u. Convergence information after 27 iterations: Largest element of residual vector : -0.55421596E-12. Largest element of DIIS residual : -0.52791529E-12. Amplitude equations converged in 27 iterations. The total correlation energy is -0.550789579056 a.u. Summary of iterative solution of CC equations ----------------------------------------------------------- Correlation Total Iteration Energy Energy ----------------------------------------------------------- 0 -0.5294981627708029 -151.365785182170 DIIS 1 -0.5544452295178189 -151.390732248917 DIIS 2 -0.5495591555193735 -151.385846174918 DIIS 3 -0.5507513198126270 -151.387038339211 DIIS 4 -0.5507499790412982 -151.387036998440 DIIS 5 -0.5507831575383315 -151.387070176937 DIIS 6 -0.5507909843661242 -151.387078003765 DIIS 7 -0.5507900114901916 -151.387077030889 DIIS 8 -0.5507897132739143 -151.387076732673 DIIS 9 -0.5507894640785070 -151.387076483477 DIIS 10 -0.5507895559501376 -151.387076575349 DIIS 11 -0.5507895558245349 -151.387076575223 DIIS 12 -0.5507895824597435 -151.387076601859 DIIS 13 -0.5507895786178127 -151.387076598017 DIIS 14 -0.5507895796249747 -151.387076599024 DIIS 15 -0.5507895792103006 -151.387076598609 DIIS 16 -0.5507895788106201 -151.387076598209 DIIS 17 -0.5507895790529116 -151.387076598452 DIIS 18 -0.5507895789794478 -151.387076598378 DIIS 19 -0.5507895790460702 -151.387076598445 DIIS 20 -0.5507895790519770 -151.387076598451 DIIS 21 -0.5507895790584423 -151.387076598457 DIIS 22 -0.5507895790592958 -151.387076598458 DIIS 23 -0.5507895790569071 -151.387076598456 DIIS 24 -0.5507895790565425 -151.387076598455 DIIS 25 -0.5507895790563022 -151.387076598455 DIIS 26 -0.5507895790562836 -151.387076598455 DIIS 27 -0.5507895790563272 -151.387076598455 DIIS ----------------------------------------------------------- A miracle come to pass. The CC iterations have converged. @CHECKOUT-I, Total execution time (CPU/WALL): 35.57/ 35.59 seconds. --executable xlcc finished with status 0 in 35.59 seconds (walltime). --invoking executable-- /home/harding/cfour_testsuite/bin/xdens @GETMEM-I, Allocated 305 MB of main memory. CCSD(T) density and intermediates are calculated. The perturbed orbitals are chosen canonical. Direct algorithm used for all contributions involving G(AB,CD). W(abef) AB contribution = 0.1237223373 a.u. W(abef) AB contribution = 0.1349822687 a.u. 1 1 2 2 processed 869890 ao basis integrals from 1450 buffers. processed 1665736 ao basis integrals from 2777 buffers. processed 868900 ao basis integrals from 1449 buffers. The iterative expansion of D(ai) converged after 19 iterations. ---------------------------------------------------------------------- Natural orbital occupation numbers ---------------------------------------------------------------------- 1.99954 1.99954 1.98160 1.97495 1.96724 1.96485 1.95662 1.95508 1.91691 0.07678 0.02879 0.02872 0.02070 0.01843 0.01255 0.01121 0.00822 0.00773 0.00744 0.00680 0.00675 0.00612 0.00609 0.00478 0.00403 0.00356 0.00344 0.00133 0.00126 0.00119 0.00119 0.00103 0.00100 0.00094 0.00091 0.00084 0.00075 0.00073 0.00067 0.00062 0.00056 0.00055 0.00051 0.00049 0.00046 0.00044 0.00044 0.00044 0.00041 0.00038 0.00038 0.00037 0.00036 0.00033 0.00033 0.00022 0.00021 0.00019 0.00018 0.00015 0.00014 0.00014 0.00013 0.00013 0.00013 0.00010 0.00010 0.00008 0.00008 0.00007 0.00007 0.00006 0.00005 0.00005 0.00005 0.00005 0.00004 0.00004 0.00003 0.00003 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 Trace of density matrix : 18.0000000000. ---------------------------------------------------------------------- Density calculation successfully completed. @CHECKOUT-I, Total execution time (CPU/WALL): 3.61/ 3.61 seconds. --executable xdens finished with status 0 in 3.62 seconds (walltime). --invoking executable-- /home/harding/cfour_testsuite/bin/xprops @DRVPRP-I, Properties computed from the SCF density matrix follow. Components of electric dipole moment X = 0.0000000000 Y = 0.0000000000 Z = 0.7393523975 Components of second moment XX = 44.0992003552 YY = 11.1908000522 ZZ = 10.1930364653 XY = -0.0892090408 XZ = 0.0000000000 YZ = 0.0000000000 Components of electric quadrupole moment XX = -0.2115260730 YY = 0.9897028668 ZZ = -0.7781767938 XY = -3.4827458399 XZ = 0.0000000000 YZ = 0.0000000000 Components of electric octopole moment XXX = 0.0000000000 YYY = 0.0000000000 ZZZ = -5.9146967007 XXY = 0.0000000000 XXZ = 4.5218929639 XYY = 0.0000000000 YYZ = 1.3928037369 XZZ = 0.0000000000 YZZ = 0.0000000000 XYZ = -2.4348163393 Relativistic correction to the energy Darwin = 0.4003189682 p**4 = -0.5036550928 Total = -0.1033361246 Charge densities at atomic centers Z-matrix Charge center Density 1 299.0623386750 2 299.0623386750 3 0.4087977676 4 0.4087977676 Electric field gradient at atomic centers Z-matrix center 1: XX = 2.9549241536 YY = -0.8906509772 ZZ = -2.0642731763 XY = -0.2809359980 XZ = -0.4480562050 YZ = 1.3135972335 Z-matrix center 2: XX = 2.9549241536 YY = -0.8906509772 ZZ = -2.0642731763 XY = -0.2809359980 XZ = 0.4480562050 YZ = -1.3135972335 Z-matrix center 3: XX = -0.1423192075 YY = 0.2062283910 ZZ = -0.0639091834 XY = -0.1271954522 XZ = -0.0871307348 YZ = 0.3185708566 Z-matrix center 4: XX = -0.1423192075 YY = 0.2062283910 ZZ = -0.0639091834 XY = -0.1271954522 XZ = 0.0871307348 YZ = -0.3185708566 Electrostatic potential at atomic centers Z-matrix Potential center [<1/r>] 1 -22.2753329602 2 -22.2753329602 3 -0.9846838659 4 -0.9846838659 @DRVPRP-I, Properties computed from the correlated density matrix follow. Components of electric dipole moment X = 0.0000000000 Y = 0.0000000000 Z = 0.6913935666 Components of second moment XX = 44.0948745529 YY = 11.3730697543 ZZ = 10.3405325871 XY = -0.2337562366 XZ = 0.0000000000 YZ = 0.0000000000 Components of electric quadrupole moment XX = -0.0423173588 YY = 0.8790183244 ZZ = -0.8367009657 XY = -3.2659250462 XZ = 0.0000000000 YZ = 0.0000000000 Components of electric octopole moment XXX = 0.0000000000 YYY = 0.0000000000 ZZZ = -5.5567290913 XXY = 0.0000000000 XXZ = 4.3113533355 XYY = 0.0000000000 YYZ = 1.2453757558 XZZ = 0.0000000000 YZZ = 0.0000000000 XYZ = -2.3431442523 Relativistic correction to the energy Darwin = 0.4001402100 p**4 = -0.5037556614 Total = -0.1036154514 Charge densities at atomic centers Z-matrix Charge center Density 1 298.9276819170 2 298.9276819170 3 0.4175247466 4 0.4175247466 Electric field gradient at atomic centers Z-matrix center 1: XX = 2.6751307507 YY = -0.7813343891 ZZ = -1.8937963615 XY = -0.2318807245 XZ = -0.3782371620 YZ = 1.2413225626 Z-matrix center 2: XX = 2.6751307507 YY = -0.7813343891 ZZ = -1.8937963615 XY = -0.2318807245 XZ = 0.3782371620 YZ = -1.2413225626 Z-matrix center 3: XX = -0.1488223808 YY = 0.2144521877 ZZ = -0.0656298069 XY = -0.1322262697 XZ = -0.0903520905 YZ = 0.3293799886 Z-matrix center 4: XX = -0.1488223808 YY = 0.2144521877 ZZ = -0.0656298069 XY = -0.1322262697 XZ = 0.0903520905 YZ = -0.3293799886 Electrostatic potential at atomic centers Z-matrix Potential center [<1/r>] 1 -22.2892650281 2 -22.2892650281 3 -0.9869507169 4 -0.9869507169 Mulliken population analysis of SCF density. Total density is analyzed. Population analysis by orbitals. ------------------------------------------------------- Z-matrix Center Function Population ------------------------------------------------------- 1 S 1.99889709 2 S 1.99889709 1 S 1.85636112 2 S 1.85636112 1 S -0.00387396 2 S -0.00387396 1 S -0.02430285 2 S -0.02430285 1 P 1.01598172 2 P 1.01598172 1 P 0.02726168 2 P 0.02726168 1 P -0.04785996 2 P -0.04785996 1 P 1.65945718 2 P 1.65945718 1 P -0.02021384 2 P -0.02021384 1 P -0.04413361 2 P -0.04413361 1 P 1.79982760 2 P 1.79982760 1 P -0.01026721 2 P -0.01026721 1 P 0.01296578 2 P 0.01296578 1 D 0.00103882 2 D 0.00103882 1 D 0.01092676 2 D 0.01092676 1 D 0.00043940 2 D 0.00043940 1 D 0.00585452 2 D 0.00585452 1 D 0.00033282 2 D 0.00033282 1 D 0.00571160 2 D 0.00571160 1 D 0.00055338 2 D 0.00055338 1 D 0.00426932 2 D 0.00426932 1 D 0.00093562 2 D 0.00093562 1 D 0.00523792 2 D 0.00523792 1 D 0.00026626 2 D 0.00026626 1 D 0.00287575 2 D 0.00287575 1 F 0.00032376 2 F 0.00032376 1 F 0.00024645 2 F 0.00024645 1 F 0.00027110 2 F 0.00027110 1 F 0.00020956 2 F 0.00020956 1 F 0.00008166 2 F 0.00008166 1 F 0.00030098 2 F 0.00030098 1 F 0.00004844 2 F 0.00004844 1 F 0.00025831 2 F 0.00025831 1 F 0.00008559 2 F 0.00008559 1 F 0.00010969 2 F 0.00010969 3 S 1.14738277 4 S 1.14738277 3 S -0.23397568 4 S -0.23397568 3 S -0.25455673 4 S -0.25455673 3 P 0.00277827 4 P 0.00277827 3 P 0.01110994 4 P 0.01110994 3 P 0.01028390 4 P 0.01028390 3 P 0.01615533 4 P 0.01615533 3 P 0.00705372 4 P 0.00705372 3 P 0.02599575 4 P 0.02599575 3 D 0.00067919 4 D 0.00067919 3 D 0.00098993 4 D 0.00098993 3 D 0.00055473 4 D 0.00055473 3 D 0.00172570 4 D 0.00172570 3 D 0.00201294 4 D 0.00201294 3 D 0.00133182 4 D 0.00133182 ------------------------------------------------------- Population analysis by atoms (atomic charges). ------------------------------------------------------- Z-matrix Center Function Population ------------------------------------------------------- 1 8.26047843 2 8.26047843 3 0.73952157 4 0.73952157 ------------------------------------------------------- Mulliken population analysis of CCSD(T) density. Total density is analyzed. Population analysis by orbitals. ------------------------------------------------------- Z-matrix Center Function Population ------------------------------------------------------- 1 S 1.99590986 2 S 1.99590986 1 S 1.83605139 2 S 1.83605139 1 S 0.00636114 2 S 0.00636114 1 S -0.01534908 2 S -0.01534908 1 P 1.05384162 2 P 1.05384162 1 P 0.00762987 2 P 0.00762987 1 P -0.06430003 2 P -0.06430003 1 P 1.64522555 2 P 1.64522555 1 P -0.03893251 2 P -0.03893251 1 P -0.03403769 2 P -0.03403769 1 P 1.77846040 2 P 1.77846040 1 P -0.03126384 2 P -0.03126384 1 P 0.03355308 2 P 0.03355308 1 D 0.00198490 2 D 0.00198490 1 D 0.01160047 2 D 0.01160047 1 D 0.00206516 2 D 0.00206516 1 D 0.00995744 2 D 0.00995744 1 D 0.00205903 2 D 0.00205903 1 D 0.01030807 2 D 0.01030807 1 D 0.00170821 2 D 0.00170821 1 D 0.00643847 2 D 0.00643847 1 D 0.00279546 2 D 0.00279546 1 D 0.00900856 2 D 0.00900856 1 D 0.00148530 2 D 0.00148530 1 D 0.00526662 2 D 0.00526662 1 F 0.00044177 2 F 0.00044177 1 F 0.00056309 2 F 0.00056309 1 F 0.00059508 2 F 0.00059508 1 F 0.00050258 2 F 0.00050258 1 F 0.00049864 2 F 0.00049864 1 F 0.00059879 2 F 0.00059879 1 F 0.00021681 2 F 0.00021681 1 F 0.00060780 2 F 0.00060780 1 F 0.00043272 2 F 0.00043272 1 F 0.00028325 2 F 0.00028325 3 S 1.16153755 4 S 1.16153755 3 S -0.23902869 4 S -0.23902869 3 S -0.25265176 4 S -0.25265176 3 P 0.00308110 4 P 0.00308110 3 P 0.01351211 4 P 0.01351211 3 P 0.00983585 4 P 0.00983585 3 P 0.01680491 4 P 0.01680491 3 P 0.00714411 4 P 0.00714411 3 P 0.03010268 4 P 0.03010268 3 D 0.00065886 4 D 0.00065886 3 D 0.00098644 4 D 0.00098644 3 D 0.00061961 4 D 0.00061961 3 D 0.00163000 4 D 0.00163000 3 D 0.00187961 4 D 0.00187961 3 D 0.00131966 4 D 0.00131966 ------------------------------------------------------- Population analysis by atoms (atomic charges). ------------------------------------------------------- Z-matrix Center Function Population ------------------------------------------------------- 1 8.24256796 2 8.24256796 3 0.75743204 4 0.75743204 ------------------------------------------------------- @CHECKOUT-I, Total execution time (CPU/WALL): 0.03/ 0.04 seconds. --executable xprops finished with status 0 in 0.05 seconds (walltime). The final electronic energy is -151.384415634283414 a.u. This computation required 89.68 seconds (walltime).