--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 Mo 16. Jun 15:23:31 CEST 2014 integer*8 version is running ******************************************************************************** * Input from ZMAT file * ******************************************************************************** MP2 calculation of diagonal Born-Oppenheimer corrections (DBOC) O H 1 R H 1 R 2 A R=0.958 A=104.5 *CFOUR(CALC=MP3,BASIS=PVTZ,DBOC=ON,SCF_CONV=12 FROZEN_CORE=ON) ******************************************************************************** ------------------------------------------------------------------- CFOUR Control Parameters ------------------------------------------------------------------- External Internal Value Units Name Name ------------------------------------------------------------------- ABCDTYPE IABCDT STANDARD [ 0] *** ANHARMONIC IANHAR OFF [ 0] *** ANH_ALGORIT IANALG STANDARD [ 0] *** ANH_DERIVAT IANDER SECOND [ 1] *** ANH_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 MBPT(3) [ 2] *** CCORBOPT ICCORB OFF [ 0] x 0.01 CC_CONV ICCCNV 10D- 7 *** CC_EXPORDER ICCEOR 0 *** CC_EXTRAPOL ICCEXT DIIS [ 1] *** CC_MAXCYC ICCCYC 0 cycles CC_PROGRAM ICCPRO VCC [ 0] *** 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 ON [ 1] *** DCT IDCT OFF [ 0] *** DERIV_LEV IDRLVL SECOND [ 2] *** 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 ON [ 1] *** FROZEN_VIRT IFROVI OFF [ 0] *** GAMMA_ABCD IGABCD STORE [ 0] *** GAMMA_ABCI IGABCI STORE [ 0] *** GENBAS_1 IGNBS1 0 *** GENBAS_2 IGNBS2 0 *** GENBAS_3 IGNBS3 0 *** GENBAS_4 IGNBS4 0 *** GEO_CONV ICONTL 5 H/bohr GEO_MAXCYC IOPTCY 50 *** GEO_MAXSTEP IMXSTP 300 millibohr GEO_METHOD INR SINGLE_POINT [ 5] *** GIAO IGIAO OFF [ 1] *** GIMIC IGIMIC OFF [ 0] *** GRID IGRID OFF [ 0] *** GRID_ALGO IGALGO SERIAL [ 0] *** GUESS IGUESS MOREAD [ 0] *** HBAR IHBAR OFF [ 0] *** HESS_TYPE IHESTP SCF [ 0] *** HF2_FILE IHF2Fl USE [ 1] *** HFSTABILITY ISTABL OFF [ 0] *** INCORE INCORE OFF [ 0] *** INPUT_MRCC IMRCC ON [ 1] *** INTEGRALS INTTYP VMOL [ 1] *** JODA_PRINT IJPRNT 0 *** KEYWORD_OUT IDMPKW NO [ 0] *** LINDEP_TOL ILINDP 8 *** LINEQ_CONV IZTACN 10D- 7 cycles LINEQ_EXPOR ILMAXD 5 *** LINEQ_MAXCY ILMAXC 100 *** LINEQ_TYPE ILTYPE DIIS [ 1] *** LOCK_ORBOCC ILOCOC OFF [ 0] *** MEMORY_SIZE IMEMSZ 100000000 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 OFF [ 0] *** 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 0 *** TESTSUITE ITESTS OFF [ 0] *** THERMOCH ITHERM OFF [ 0] *** TOL_CHOLESK ITOLCH 10D- 4 *** TRANGRAD IRESRM OFF [ 0] *** TRANS_INV ITRAIN IGNORE [ 1] *** 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 ANALYTIC [ 1] *** VIB_ALGORIT IGEALG STANDARD [ 0] *** VNATORB IVNORB OFF [ 0] *** VTRAN IVTRAN FULL/PARTIAL [ 0] *** XFIELD IXEFLD 0 x 10-6 XFORM_TOL IXFTOL 10D- 11 *** YFIELD IYEFLD 0 x 10-6 ZFIELD IZEFLD 0 x 10-6 ZSCALE_EXP IZEXPS OFF [ 0] *** ------------------------------------------------------------------- 3 entries found in Z-matrix Job Title : MP2 calculation of diagonal Born-Oppenheimer corrections (DBOC) There are 2 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 H 1 R H 1 R 2 A *Initial values for internal coordinates* Name Value R 0.9580000000 A 104.5000000000 -------------------------------------------------------------------------------- 1 O 8 15.99491 2 H 1 1.00783 3 H 1 1.00783 factor: 60.1997200000000 Rotational constants (in cm-1): 9.5117577156 14.5760005103 27.3769230540 Rotational constants (in MHz): 285155.3624957671 436977.5632982104 820739.6204653939 ******************************************************************************** The full molecular point group is C2v . The largest Abelian subgroup of the full molecular point group is C2v . The computational point group is C2v . ******************************************************************************** -------------------------------------------------------------------------------- Analysis of internal coordinates specified by Z-matrix -------------------------------------------------------------------------------- *The nuclear repulsion energy is 9.187331653302879 a.u. *There are 2 degrees of freedom within the tot. symm. molecular subspace. *Z-matrix requests optimization of 0 coordinates. *The optimization is constrained. *The following 2 parameters can have non-zero derivatives within the totally symmetric subspace: A [ 3] R [ 2] *The following 0 parameters are to be optimized: *The following coordinates must be varied in an unconstrained optimization. A [ 3] R [ 2] -------------------------------------------------------------------------------- ---------------------------------------------------------------- Z-matrix Atomic Coordinates (in bohr) Symbol Number X Y Z ---------------------------------------------------------------- O 8 0.00000000 0.00000000 0.12403889 H 1 0.00000000 -1.43143120 -0.98429357 H 1 0.00000000 1.43143120 -0.98429357 ---------------------------------------------------------------- Interatomic distance matrix (Angstroms) O H H [ 1] [ 2] [ 3] O [ 1] 0.00000 H [ 2] 0.95800 0.00000 H [ 3] 0.95800 1.51496 0.00000 Rotational constants (in cm-1): 9.5117577156 27.3769230540 14.5760005103 Rotational constants (in MHz): 285155.3624957672 820739.6204653946 436977.5632982106 There is 1 frozen-core orbital. There are 58 basis functions. @CHECKOUT-I, Total execution time (CPU/WALL): 0.16/ 0.18 seconds. --executable xjoda finished with status 0 in 0.19 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) *** MP2 calculation of diagonal Born-Oppenheimer corrections (DBOC) 2 2 X Y 0.10E-08 0 0 9999.00 3.00 8.00000000 1 4 1 1 1 1 O #1 0.000000000000000 0.000000000000000 0.124038886472225 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 0.000000000000000 -1.431431200720141 -0.984293568339221 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 : 9.1873316533 a.u. required memory for a1 array 5020257 words required memory for a2 array 2070308 words @GETMEM-I, Allocated 69 MB of main memory. @MOLECU-I, One electron integrals (CPU/WALL): 0.01/ 0.01 seconds. @TWOEL-I, 47637 integrals of symmetry type I I I I @TWOEL-I, 139313 integrals of symmetry type I J I J @TWOEL-I, 78167 integrals of symmetry type I I J J @TWOEL-I, 84950 integrals of symmetry type I J K L @TWOEL-I, Total number of 2-e integrals 350067. @MOLECU-I, Two electron integrals (CPU/WALL): 0.24/ 0.29 seconds. @CHECKOUT-I, Total execution time (CPU/WALL): 0.27/ 0.31 seconds. --executable xvmol finished with status 0 in 0.32 seconds (walltime). --invoking executable-- /home/harding/cfour_testsuite/bin/xvmol2ja @GETMEM-I, Allocated 762 MB of main memory. @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.01 seconds. --executable xvmol2ja finished with status 0 in 0.01 seconds (walltime). --invoking executable-- /home/harding/cfour_testsuite/bin/xvscf There are 58 functions in the AO basis. There are 4 irreducible representations. Irrep # of functions 1 23 2 11 3 17 4 7 Parameters for SCF calculation: SCF reference function: RHF Maximum number of iterations: 150 Full symmetry point group: C2v Computational point group: C2v Initial density matrix: MOREAD SCF convergence tolerance: 10**(-12) DIIS convergence acceleration: ON Latest start for DIIS: 8 DIIS order: 6 Memory information: 179852 words required. Fock matrices are constructed from AO integral file. @GETMEM-I, Allocated 1 MB of main memory. Initialization and symmetry analysis required 0.002 seconds. @INITGES-I, Occupancies from core Hamiltonian: Alpha population by irrep: 3 1 1 0 Beta population by irrep: 3 1 1 0 total no. of electrons in initial guess : 0.000000000000000E+000 -------------------------------------------------------------------- Iteration Total Energy Largest Density Difference -------------------------------------------------------------------- 0 9.187331653302877 0.0000000000D+00 current occupation vector 3 1 1 0 3 1 1 0 1 -61.407375410018361 0.1204472001D+02 current occupation vector 3 1 1 0 3 1 1 0 2 -66.715442329758602 0.1199105203D+02 current occupation vector 3 0 2 0 3 0 2 0 3 -71.758394753744298 0.1035820049D+02 current occupation vector 3 1 1 0 3 1 1 0 4 -70.215249797903567 0.8600142039D+01 current occupation vector 3 0 2 0 3 0 2 0 5 -73.105969531444359 0.8574990166D+01 current occupation vector 3 1 1 0 3 1 1 0 6 -72.911157989042849 0.6523616233D+01 current occupation vector 4 0 1 0 4 0 1 0 7 -74.313706662149485 0.6591677091D+01 current occupation vector 3 1 1 0 3 1 1 0 8 -75.130059314860262 0.3080837568D+01 current occupation vector 3 1 1 0 3 1 1 0 9 -76.041060780686777 0.1035982787D+01 current occupation vector 3 1 1 0 3 1 1 0 10 -76.056901335553761 0.1433456916D+00 current occupation vector 3 1 1 0 3 1 1 0 11 -76.057104870447603 0.1195591631D-01 current occupation vector 3 1 1 0 3 1 1 0 12 -76.057112149609736 0.4679774567D-02 current occupation vector 3 1 1 0 3 1 1 0 13 -76.057112687345764 0.1226403700D-02 current occupation vector 3 1 1 0 3 1 1 0 14 -76.057112716118951 0.2801061642D-03 current occupation vector 3 1 1 0 3 1 1 0 15 -76.057112716401363 0.2384297246D-04 current occupation vector 3 1 1 0 3 1 1 0 16 -76.057112716406948 0.5473989983D-05 current occupation vector 3 1 1 0 3 1 1 0 17 -76.057112716407545 0.1617291457D-05 current occupation vector 3 1 1 0 3 1 1 0 18 -76.057112716407076 0.2562401749D-06 current occupation vector 3 1 1 0 3 1 1 0 19 -76.057112716407559 0.3612183019D-07 current occupation vector 3 1 1 0 3 1 1 0 20 -76.057112716407374 0.8562079490D-08 current occupation vector 3 1 1 0 3 1 1 0 21 -76.057112716407374 0.1011764450D-08 current occupation vector 3 1 1 0 3 1 1 0 22 -76.057112716407659 0.2321236536D-09 current occupation vector 3 1 1 0 3 1 1 0 23 -76.057112716407502 0.8136913365D-10 current occupation vector 3 1 1 0 3 1 1 0 24 -76.057112716407460 0.1414979245D-10 current occupation vector 3 1 1 0 3 1 1 0 25 -76.057112716407588 0.2514599640D-11 current occupation vector 3 1 1 0 3 1 1 0 SCF has converged. Density matrix saved to file den.dat total electron number: 10.0000000000000 E(SCF)= -76.057112716407516 0.7680939218D-12 Eigenvector printing suppressed. @PUTMOS-I, Writing converged MOs to NEWMOS. @PUTMOS-I, Symmetry 1 Full Blocks 5 Partial Blocksize 3 @PUTMOS-I, Symmetry 2 Full Blocks 2 Partial Blocksize 3 @PUTMOS-I, Symmetry 3 Full Blocks 4 Partial Blocksize 1 @PUTMOS-I, Symmetry 4 Full Blocks 1 Partial Blocksize 3 ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113838 eV) MO # E(hartree) E(eV) FULLSYM COMPSYM ---- -------------------- -------------------- ------- --------- 1 1 -20.5548772857 -559.3266551852 A1 A1 (1) 2 2 -1.3452759488 -36.6068201872 A1 A1 (1) 3 35 -0.7093428244 -19.3021998549 B2 B2 (3) 4 3 -0.5775978792 -15.7172375856 A1 A1 (1) 5 24 -0.5044164768 -13.7258703556 B1 B1 (2) +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 6 4 0.1421856123 3.8690672688 A1 A1 (1) 7 36 0.2039837323 5.5506796337 B2 B2 (3) 8 37 0.5438834481 14.7998212583 B2 B2 (3) 9 5 0.6018786315 16.3779504554 A1 A1 (1) 10 6 0.6683501608 18.1867327504 A1 A1 (1) 11 25 0.7873879516 21.4259157652 B1 B1 (2) 12 7 0.8005709709 21.7846439650 A1 A1 (1) 13 38 0.8052242832 21.9112670301 B2 B2 (3) 14 52 0.8609857375 23.4286133654 A2 A2 (4) 15 26 0.9551133054 25.9899547449 B1 B1 (2) 16 8 1.1323067770 30.8116343110 A1 A1 (1) 17 39 1.1967095742 32.5641235447 B2 B2 (3) 18 40 1.5262844766 41.5323127109 B2 B2 (3) 19 9 1.5651832318 42.5908016692 A1 A1 (1) 20 27 2.0366703779 55.4206193665 B1 B1 (2) 21 41 2.0535009714 55.8786031053 B2 B2 (3) 22 53 2.0657142930 56.2109444873 A2 A2 (4) 23 10 2.1711099971 59.0789074464 A1 A1 (1) 24 11 2.2343742331 60.8004148548 A1 A1 (1) 25 12 2.5897356577 70.4702909742 A1 A1 (1) 26 42 2.9632753277 80.6348223051 B2 B2 (3) 27 28 3.3557477249 91.3145393447 B1 B1 (2) 28 13 3.4907274195 94.9875236211 A1 A1 (1) 29 54 3.5815569095 97.4591197371 A2 A2 (4) 30 43 3.6553484469 99.4670895828 B2 B2 (3) 31 29 3.8001100679 103.4062536149 B1 B1 (2) 32 44 3.8781870917 105.5308374768 B2 B2 (3) 33 14 3.8848068288 105.7109696839 A1 A1 (1) 34 55 3.9613565995 107.7939948763 A2 A2 (4) 35 30 4.0191374731 109.3662924029 B1 B1 (2) 36 45 4.0759687193 110.9127492580 B2 B2 (3) 37 15 4.1918843598 114.0669742406 A1 A1 (1) 38 56 4.3125381341 117.3501304047 A2 A2 (4) 39 16 4.3870770102 119.3784363705 A1 A1 (1) 40 46 4.5829829008 124.7093067536 B2 B2 (3) 41 31 4.6845925504 127.4742459281 B1 B1 (2) 42 47 4.8640393736 132.3572423074 B2 B2 (3) 43 17 5.1561792309 140.3067720934 A1 A1 (1) 44 18 5.2519851899 142.9137848167 A1 A1 (1) 45 48 5.5277549485 150.4178615651 B2 B2 (3) 46 32 6.0505558676 164.6439980343 B1 B1 (2) 47 19 6.5680348719 178.7253178404 A1 A1 (1) 48 33 6.9223228757 188.3659846937 B1 B1 (2) 49 57 6.9421271362 188.9048860283 A2 A2 (4) 50 34 7.0025219135 190.5483114941 B1 B1 (2) 51 20 7.0196201665 191.0135786193 A1 A1 (1) 52 49 7.0616990824 192.1586041484 B2 B2 (3) 53 21 7.1672882091 195.0318304022 A1 A1 (1) 54 58 7.2356137172 196.8910620298 A2 A2 (4) 55 22 7.4556807076 202.8793893702 A1 A1 (1) 56 50 7.7928247141 212.0535443346 B2 B2 (3) 57 51 8.2864866397 225.4867684677 B2 B2 (3) 58 23 12.8652289280 350.0806822853 A1 A1 (1) VSCF finished. @CHECKOUT-I, Total execution time (CPU/WALL): 0.14/ 0.14 seconds. --executable xvscf finished with status 0 in 0.15 seconds (walltime). --invoking executable-- /home/harding/cfour_testsuite/bin/xvtran @GETMEM-I, Allocated 762 MB of main memory. Full RHF integral transformation Frozen-core orbitals requested within analytic derivative calculation Transformation of IIII integrals : 1 pass through the AO integral file was required. 47637 AO integrals were read. 52624 MO integrals were written to HF2. Transformation of IIJJ integrals : 1 pass through the AO integral file was required. 78167 AO integrals were read. 84402 MO integrals were written to HF2. Transformation of IJIJ integrals : 1 pass through the AO integral file was required. 139313 AO integrals were read. 149529 MO integrals were written to HF2. Transformation of IJKL integrals : 1 pass through the AO integral file was required. 84950 AO integrals were read. 90321 MO integrals were written to HF2. Summary of active molecular orbitals: ------------------------------------------------------------------------ Index Eigenvalue Symmetry Index Eigenvalue Symmetry ------------------------------------------------------------------------ 1 -20.5548773 1 30 3.8001101 2 2 -1.3452759 1 31 4.0191375 2 3 -0.5775979 1 32 4.6845926 2 4 -0.5044165 2 33 6.0505559 2 5 -0.7093428 3 34 6.9223229 2 6 0.1421856 1 35 7.0025219 2 7 0.6018786 1 36 0.2039837 3 8 0.6683502 1 37 0.5438834 3 9 0.8005710 1 38 0.8052243 3 10 1.1323068 1 39 1.1967096 3 11 1.5651832 1 40 1.5262845 3 12 2.1711100 1 41 2.0535010 3 13 2.2343742 1 42 2.9632753 3 14 2.5897357 1 43 3.6553484 3 15 3.4907274 1 44 3.8781871 3 16 3.8848068 1 45 4.0759687 3 17 4.1918844 1 46 4.5829829 3 18 4.3870770 1 47 4.8640394 3 19 5.1561792 1 48 5.5277549 3 20 5.2519852 1 49 7.0616991 3 21 6.5680349 1 50 7.7928247 3 22 7.0196202 1 51 8.2864866 3 23 7.1672882 1 52 0.8609857 4 24 7.4556807 1 53 2.0657143 4 25 12.8652289 1 54 3.5815569 4 26 0.7873880 2 55 3.9613566 4 27 0.9551133 2 56 4.3125381 4 28 2.0366704 2 57 6.9421271 4 29 3.3557477 2 58 7.2356137 4 ------------------------------------------------------------------------ @CHECKOUT-I, Total execution time (CPU/WALL): 0.10/ 0.11 seconds. --executable xvtran finished with status 0 in 0.12 seconds (walltime). --invoking executable-- /home/harding/cfour_testsuite/bin/xintprc @GETMEM-I, Allocated 762 MB of main memory. Processing integrals for MBPT(3) calculation. @GMOIAA-I, Processing MO integrals for spin case AA. @GMOIAA-I, Generation of integral list completed. TYPE NUMBER ---- -------- PPPP 262458 PPPH 98028 PPHH 9372 PHPH 5838 PHHH 1131 HHHH 49 TOTAL 376876 @FORMT2-I, Second-order MP correlation energies: ------------------------------------------------ E(SCF) = -76.057112716408 a.u. E2(AA) = -0.031758086619 a.u. E2(AB) = -0.198005153791 a.u. E2(TOT) = -0.261521327030 a.u. Total MP2 energy = -76.318634043438 a.u. ------------------------------------------------ Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 26 26]-0.04493 [ 3 3 8 8]-0.02837 [ 4 3 26 8]-0.02759 [ 3 4 8 26]-0.02759 [ 4 5 26 38]-0.02336 [ 5 4 38 26]-0.02336 [ 5 5 37 37]-0.02311 [ 5 5 7 7]-0.02197 [ 5 5 38 38]-0.02149 [ 5 4 36 26]-0.02076 [ 4 5 26 36]-0.02076 [ 3 3 37 37]-0.01947 [ 5 3 38 8]-0.01867 [ 3 5 8 38]-0.01867 [ 5 5 36 36]-0.01853 ----------------------------------------------------------------------------- Norm of T2AB vector ( 18479 symmetry allowed elements): 0.2117506640. ----------------------------------------------------------------------------- @CHECKOUT-I, Total execution time (CPU/WALL): 0.10/ 0.16 seconds. --executable xintprc finished with status 0 in 0.16 seconds (walltime). calling xvcc --invoking executable-- /home/harding/cfour_testsuite/bin/xvcc @GETMEM-I, Allocated 762 MB of main memory. MBPT(3) energy will be calculated. The total correlation energy is -0.261521327030 a.u. The total correlation energy is -0.004113243135 a.u. fourth-order singles energy contribution-0.001454095576 ----------------------------------------------------------- Correction Increment Cumulative ----------------------------------------------------------- D-MBPT(2) -0.261521327030 -76.318634043438 D-MBPT(3) -0.004113243135 -76.322747286572 ----------------------------------------------------------- Total MBPT(3) energy: -76.322747286572 a.u. @CHECKOUT-I, Total execution time (CPU/WALL): 0.03/ 0.03 seconds. --executable xvcc finished with status 0 in 0.04 seconds (walltime). --invoking executable-- /home/harding/cfour_testsuite/bin/xlambda @GETMEM-I, Allocated 762 MB of main memory. --executable xlambda finished with status 0 in 0.01 seconds (walltime). --invoking executable-- /home/harding/cfour_testsuite/bin/xdens @GETMEM-I, Allocated 762 MB of main memory. MBPT(3) density and intermediates are calculated. Unrelaxed density for DBOC is calculated The perturbed orbitals are chosen canonical. sort for dboc ---------------------------------------------------------------------- Natural orbital occupation numbers ---------------------------------------------------------------------- 2.00000 1.98398 1.96733 1.96483 1.96419 0.02449 0.02257 0.01954 0.01148 0.00646 0.00641 0.00625 0.00552 0.00552 0.00113 0.00103 0.00084 0.00079 0.00079 0.00065 0.00065 0.00062 0.00060 0.00045 0.00042 0.00039 0.00038 0.00035 0.00035 0.00029 0.00019 0.00019 0.00013 0.00013 0.00012 0.00011 0.00010 0.00008 0.00007 0.00006 0.00006 0.00006 0.00006 0.00005 0.00005 0.00005 0.00005 0.00003 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 Trace of density matrix : 10.0000000000. ---------------------------------------------------------------------- Density calculation successfully completed. @CHECKOUT-I, Total execution time (CPU/WALL): 0.04/ 0.05 seconds. --executable xdens finished with status 0 in 0.05 seconds (walltime). --invoking executable-- /home/harding/cfour_testsuite/bin/xvdint @GETMEM-I, Allocated 762 MB of main memory. One- and two-electron integral derivatives are calculated for RHF-CC/MBPT hessians and dipole derivatives. Spherical gaussians are used. Integrals for DBOC will be evaluated First contribution to E(DBOC): 67.63209 cm-1 Second contribution to E(DBOC): -724.88617 cm-1 Evaluation of 1e integral derivatives required 0.07 seconds. Evaluation of 2el integral derivatives Evaluation of 2e integral derivatives required 1.07 seconds. @CHECKOUT-I, Total execution time (CPU/WALL): 1.14/ 1.14 seconds. --executable xvdint finished with status 0 in 1.16 seconds (walltime). --invoking executable-- /home/harding/cfour_testsuite/bin/xcphf @GETMEM-I, Allocated 762 MB of main memory. Coupled-perturbed HF (CPHF) equations are solved for RHF-CC/MBPT hessian and dipole derivatives. irreducible representation Nr. 1 # geometric perturbations 3 # electric field perturbations 1 relativistic perturbations from 5 to 4 number of lists relativistic 4 irreducible representation Nr. 2 # geometric perturbations 2 # electric field perturbations 1 relativistic perturbations from 4 to 3 number of lists relativistic 3 irreducible representation Nr. 3 # geometric perturbations 3 # electric field perturbations 1 relativistic perturbations from 5 to 4 number of lists relativistic 4 irreducible representation Nr. 4 # geometric perturbations 1 # electric field perturbations 0 relativistic perturbations from 2 to 1 number of lists relativistic 1 efields on 3 efields on 4 efields on 4 There are 4 perturbations within irrep 1. CPHF converged after 19 iterations. Calculation of total derivative of f range of perturbations from 0 to 4 Tolerances in treatment of perturbed canonical orbitals: Tol1: 0.00001000 Tol2: 1.00000000 Tolerances in treatment of perturbed canonical orbitals: Tol1: 0.00001000 Tol2: 1.00000000 Tolerances in treatment of perturbed canonical orbitals: Tol1: 0.00001000 Tol2: 1.00000000 Tolerances in treatment of perturbed canonical orbitals: Tol1: 0.00001000 Tol2: 1.00000000 There are 3 perturbations within irrep 2. CPHF converged after 19 iterations. Calculation of total derivative of f range of perturbations from 0 to 3 Tolerances in treatment of perturbed canonical orbitals: Tol1: 0.00001000 Tol2: 1.00000000 Tolerances in treatment of perturbed canonical orbitals: Tol1: 0.00001000 Tol2: 1.00000000 Tolerances in treatment of perturbed canonical orbitals: Tol1: 0.00001000 Tol2: 1.00000000 Perturbed canonical restriction dropped for orbital pair 3[1] ; 1[2] (U[ij] element of -0.17054D+01 is above threshold) Perturbed canonical restriction dropped for orbital pair 1[2] ; 3[1] (U[ij] element of 0.17054D+01 is above threshold) There are 4 perturbations within irrep 3. CPHF converged after 19 iterations. Calculation of total derivative of f range of perturbations from 0 to 4 Tolerances in treatment of perturbed canonical orbitals: Tol1: 0.00001000 Tol2: 1.00000000 Perturbed canonical restriction dropped for orbital pair 3[1] ; 1[3] (U[ij] element of -0.99823D+00 is above threshold) Perturbed canonical restriction dropped for orbital pair 1[3] ; 3[1] (U[ij] element of 0.10062D+01 is above threshold) Tolerances in treatment of perturbed canonical orbitals: Tol1: 0.00001000 Tol2: 1.00000000 Perturbed canonical restriction dropped for orbital pair 3[1] ; 1[3] (U[ij] element of 0.99823D+00 is above threshold) Perturbed canonical restriction dropped for orbital pair 1[3] ; 3[1] (U[ij] element of -0.10062D+01 is above threshold) Tolerances in treatment of perturbed canonical orbitals: Tol1: 0.00001000 Tol2: 1.00000000 Tolerances in treatment of perturbed canonical orbitals: Tol1: 0.00001000 Tol2: 1.00000000 There is 1 perturbation within irrep 4. CPHF converged after 15 iterations. Calculation of total derivative of f range of perturbations from 0 to 1 Tolerances in treatment of perturbed canonical orbitals: Tol1: 0.00001000 Tol2: 1.00000000 SCF static dipole polarizability -------------------------------- Ex Ey Ez Ex 5.108577 0.000000 0.000000 Ey 0.000000 8.021756 0.000000 Ez 0.000000 0.000000 6.732494 Diagonal Born-Oppenheimer Correction ------------------------------------ HF-SCF 1-el contribution to DBOC is : 199.285811 cm-1 Correlated 1-el contribtion to DBOC is: 50.724442 cm-1 HF-SCF 2-el contribution to DBOC is : -251.163093 cm-1 Correlated 2-el contribtion to DBOC is: 13.636165 cm-1 Correlated 1st-order contribution to DBOC is: 11.670986 cm-1 There are 6 special pairs. @CHECKOUT-I, Total execution time (CPU/WALL): 0.29/ 0.30 seconds. --executable xcphf finished with status 0 in 0.30 seconds (walltime). --invoking executable-- /home/harding/cfour_testsuite/bin/xsdcc @GETMEM-I, Allocated 762 MB of main memory. Vibrational frequencies and infrared intensities are calculated at the MBPT(3) level within the harmonic approximation. Perturbed canonical orbitals are used. soterm F CPHF coefficients for vrt-vrt block: U^x(a,b) = -1/2 S^x(a,b) Transformation of derivative integrals from AO to MO basis: RHF transformation Transformation of DIIII integral derivatives. 1 pass through the AO integral derivative file was needed. 44415 AO integral derivatives were read from file DIIII. Transformation of first index required 0.0 seconds. Transformation of remaining indices required 0.0 seconds. 279550 MO integral derivatives were written to file DERINT. Transformation of DIIJJ integral derivatives. 1 pass through the AO integral derivative file was needed. 72315 AO integral derivatives were read from file DIIJJ. Transformation of first index required 0.0 seconds. Transformation of remaining indices required 0.1 seconds. 462419 MO integral derivatives were written to file DERINT. Transformation of DIJIJ integral derivatives. 1 pass through the AO integral derivative file was needed. 130224 AO integral derivatives were read from file DIJIJ. Transformation of first index required 0.1 seconds. Transformation of remaining indices required 0.1 seconds. 924838 MO integral derivatives were written to file DERINT. Transformation of DIJKL integral derivatives. 1 pass through the AO integral derivative file was needed. 79788 AO integral derivatives were read from file DIJKL. Transformation of first index required 0.0 seconds. Transformation of remaining indices required 0.1 seconds. 587958 MO integral derivatives were written to file DERINT. MO basis integral derivatives are being calculated (Symmetry block 1, perturbation 1) First derivative of the wavefunction is calculated (Symmetry block 1, perturbation 1) checksum dt1ia 0.0006314910026 0.1580080888405 0.0059164984581 Frozen core orbitals in analytic derivative calculation The DBOC first-order density matrix is being calculated (Symmetry block 1, perturbation 1) term 0.340601120145744 norm contr. I: |<0|L dT/dx|0>|^2 0.000000000000000E+000 norm contr. II: <0|[nabla(1+L)e-T][nabla e^T]|0> 0.340601120145744 total norm contribution 0.340601120145744 oo -1.877414324052689E-002 vv -2.54244112033463 vo -0.112408621536519 Correlated perturbed 1-el contribution to DBOC -2.67362388511168 cm**-1 SUM_I |dc_I/dx|^2 contribution to DBOC 1.28226430930865 cm**-1 current total DBOC 668.346043683792 cm**-1 The first-order density matrix is being calculated (Symmetry block 1, perturbation 1) There are 6 special pairs. dD(i,j)/dB 0.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 -0.00012455108506 0.00000000000000 0.00000000000000 0.00000000000000 -0.00044065144552 0.00017169497295 -0.00044385696758 checksum dDij 0.0000004361748 0.0011807544711 -0.0008373645252 Calculation of the contributions of to dI(i,j)/dx required 0.0 seconds. dD(ij)/dx contribution from formdxij 0.00000000000000 0.00006822505819 -0.00020892636043 0.00006822505819 -0.00012455108506 0.00902649453159 -0.00020892636043 0.00902649453159 -0.00044065144552 0.00017169497295 -0.00044385696758 oo 3.441380365678430E-003 oo -1.562349588695050E-002 oo -3.441380365678433E-003 Calculation of the contributions of to dI(i,a)/dx required 0.0 seconds. First-order Z-vector equations are solved for 1 perturbation. Convergence reached after 18 iterations. MBPT(3) contribution to force constants -0.6273515894 0.2401870128 0.6273515894 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 MBPT(3) contribution to dipole derivatives 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0747932728 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 @CHECKOUT-I, Total execution time (CPU/WALL): 0.65/ 0.68 seconds. --executable xsdcc finished with status 0 in 0.68 seconds (walltime). --invoking executable-- /home/harding/cfour_testsuite/bin/xanti @GETMEM-I, Allocated 762 MB of main memory. MBPT(3) MO derivative gammas will be sorted to Mulliken order. @CHECKOUT-I, Total execution time (CPU/WALL): 0.09/ 0.09 seconds. --executable xanti finished with status 0 in 0.10 seconds (walltime). --invoking executable-- /home/harding/cfour_testsuite/bin/xbcktrn @GETMEM-I, Allocated 762 MB of main memory. MBPT(3) MO derivative gammas will be transformed to the AO basis. @CHECKOUT-I, Total execution time (CPU/WALL): 0.04/ 0.05 seconds. --executable xbcktrn finished with status 0 in 0.05 seconds (walltime). --invoking executable-- /home/harding/cfour_testsuite/bin/xvdint @GETMEM-I, Allocated 762 MB of main memory. One- and two-electron integral derivatives are calculated for RHF-CC/MBPT hessians and dipole derivatives. Spherical gaussians are used. Evaluation of 2el integral derivatives Two-electron integral gradient ------------------------------ O #1 z 0.9556310209 H #2 y -0.6408120845 H #2 z -0.9556310209 O #1 0.0000000000 0.0000000000 0.9556310209 H #2 1 0.0000000000 -0.3204060422 -0.4778155105 H #2 2 0.0000000000 0.3204060422 -0.4778155105 Evaluation of 2e integral derivatives required 0.72 seconds. contribution to Hessian 0.9556310209 -0.6408120845 -0.9556310209 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 @CHECKOUT-I, Total execution time (CPU/WALL): 0.72/ 0.74 seconds. --executable xvdint finished with status 0 in 0.77 seconds (walltime). --invoking executable-- /home/harding/cfour_testsuite/bin/xsdcc @GETMEM-I, Allocated 762 MB of main memory. Vibrational frequencies and infrared intensities are calculated at the MBPT(3) level within the harmonic approximation. Perturbed canonical orbitals are used. soterm F CPHF coefficients for vrt-vrt block: U^x(a,b) = -1/2 S^x(a,b) Transformation of derivative integrals from AO to MO basis: RHF transformation Transformation of DIIII integral derivatives. 1 pass through the AO integral derivative file was needed. 46135 AO integral derivatives were read from file DIIII. Transformation of first index required 0.0 seconds. Transformation of remaining indices required 0.0 seconds. 279550 MO integral derivatives were written to file DERINT. Transformation of DIIJJ integral derivatives. 1 pass through the AO integral derivative file was needed. 75174 AO integral derivatives were read from file DIIJJ. Transformation of first index required 0.0 seconds. Transformation of remaining indices required 0.1 seconds. 462419 MO integral derivatives were written to file DERINT. Transformation of DIJIJ integral derivatives. 1 pass through the AO integral derivative file was needed. 134658 AO integral derivatives were read from file DIJIJ. Transformation of first index required 0.1 seconds. Transformation of remaining indices required 0.1 seconds. 924838 MO integral derivatives were written to file DERINT. Transformation of DIJKL integral derivatives. 1 pass through the AO integral derivative file was needed. 82284 AO integral derivatives were read from file DIJKL. Transformation of first index required 0.0 seconds. Transformation of remaining indices required 0.1 seconds. 587958 MO integral derivatives were written to file DERINT. MO basis integral derivatives are being calculated (Symmetry block 1, perturbation 2) First derivative of the wavefunction is calculated (Symmetry block 1, perturbation 2) checksum dt1ia 0.0004772400167 0.1327182295720 0.0053392033577 Frozen core orbitals in analytic derivative calculation The DBOC first-order density matrix is being calculated (Symmetry block 1, perturbation 2) term 0.381978275074375 norm contr. I: |<0|L dT/dx|0>|^2 0.000000000000000E+000 norm contr. II: <0|[nabla(1+L)e-T][nabla e^T]|0> 0.381978275074375 total norm contribution 0.381978275074375 oo -0.186217841477160 vv -22.2337466938061 vo 0.209567973171831 Correlated perturbed 1-el contribution to DBOC -22.2103965621114 cm**-1 SUM_I |dc_I/dx|^2 contribution to DBOC 11.4144296817362 cm**-1 current total DBOC 657.550076803416 cm**-1 The first-order density matrix is being calculated (Symmetry block 1, perturbation 2) There are 6 special pairs. dD(i,j)/dB 0.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 0.00014067442263 0.00000000000000 0.00000000000000 0.00000000000000 0.00019269929564 -0.00016988336979 0.00065984320009 checksum dDij 0.0000005211757 0.0011631002881 0.0008233335486 Calculation of the contributions of to dI(i,j)/dx required 0.0 seconds. dD(ij)/dx contribution from formdxij 0.00000000000000 -0.00002055421741 0.00003319144946 -0.00002055421741 0.00014067442263 -0.03668000049141 0.00003319144946 -0.03668000049141 0.00019269929564 -0.00016988336979 0.00065984320009 oo -1.241039338103472E-002 oo 6.239417184003624E-002 oo 1.241039338103474E-002 Calculation of the contributions of to dI(i,a)/dx required 0.0 seconds. First-order Z-vector equations are solved for 1 perturbation. Convergence reached after 18 iterations. MBPT(3) contribution to force constants 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.5017633546 -0.8759394060 -0.5017633546 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 MBPT(3) contribution to dipole derivatives 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0289098435 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 @CHECKOUT-I, Total execution time (CPU/WALL): 0.65/ 0.93 seconds. --executable xsdcc finished with status 0 in 0.93 seconds (walltime). --invoking executable-- /home/harding/cfour_testsuite/bin/xanti @GETMEM-I, Allocated 762 MB of main memory. MBPT(3) MO derivative gammas will be sorted to Mulliken order. @CHECKOUT-I, Total execution time (CPU/WALL): 0.09/ 1.06 seconds. --executable xanti finished with status 0 in 1.07 seconds (walltime). --invoking executable-- /home/harding/cfour_testsuite/bin/xbcktrn @GETMEM-I, Allocated 762 MB of main memory. MBPT(3) MO derivative gammas will be transformed to the AO basis. @CHECKOUT-I, Total execution time (CPU/WALL): 0.04/ 0.04 seconds. --executable xbcktrn finished with status 0 in 0.05 seconds (walltime). --invoking executable-- /home/harding/cfour_testsuite/bin/xvdint @GETMEM-I, Allocated 762 MB of main memory. One- and two-electron integral derivatives are calculated for RHF-CC/MBPT hessians and dipole derivatives. Spherical gaussians are used. Evaluation of 2el integral derivatives Two-electron integral gradient ------------------------------ O #1 z -0.6757331161 H #2 y 1.2057388325 H #2 z 0.6757331161 O #1 0.0000000000 0.0000000000 -0.6757331161 H #2 1 0.0000000000 0.6028694163 0.3378665581 H #2 2 0.0000000000 -0.6028694163 0.3378665581 Evaluation of 2e integral derivatives required 0.72 seconds. contribution to Hessian -0.6757331161 1.2057388325 0.6757331161 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 @CHECKOUT-I, Total execution time (CPU/WALL): 0.72/ 0.77 seconds. --executable xvdint finished with status 0 in 0.79 seconds (walltime). --invoking executable-- /home/harding/cfour_testsuite/bin/xsdcc @GETMEM-I, Allocated 762 MB of main memory. Vibrational frequencies and infrared intensities are calculated at the MBPT(3) level within the harmonic approximation. Perturbed canonical orbitals are used. soterm F CPHF coefficients for vrt-vrt block: U^x(a,b) = -1/2 S^x(a,b) Transformation of derivative integrals from AO to MO basis: RHF transformation Transformation of DIIII integral derivatives. 1 pass through the AO integral derivative file was needed. 44415 AO integral derivatives were read from file DIIII. Transformation of first index required 0.0 seconds. Transformation of remaining indices required 0.0 seconds. 279550 MO integral derivatives were written to file DERINT. Transformation of DIIJJ integral derivatives. 1 pass through the AO integral derivative file was needed. 72315 AO integral derivatives were read from file DIIJJ. Transformation of first index required 0.0 seconds. Transformation of remaining indices required 0.1 seconds. 462419 MO integral derivatives were written to file DERINT. Transformation of DIJIJ integral derivatives. 1 pass through the AO integral derivative file was needed. 130224 AO integral derivatives were read from file DIJIJ. Transformation of first index required 0.1 seconds. Transformation of remaining indices required 0.1 seconds. 924838 MO integral derivatives were written to file DERINT. Transformation of DIJKL integral derivatives. 1 pass through the AO integral derivative file was needed. 79788 AO integral derivatives were read from file DIJKL. Transformation of first index required 0.0 seconds. Transformation of remaining indices required 0.1 seconds. 587958 MO integral derivatives were written to file DERINT. MO basis integral derivatives are being calculated (Symmetry block 1, perturbation 3) First derivative of the wavefunction is calculated (Symmetry block 1, perturbation 3) checksum dt1ia 0.0006314910026 0.1580080888405 -0.0059164984581 Frozen core orbitals in analytic derivative calculation The DBOC first-order density matrix is being calculated (Symmetry block 1, perturbation 3) term 0.340601120145747 norm contr. I: |<0|L dT/dx|0>|^2 0.000000000000000E+000 norm contr. II: <0|[nabla(1+L)e-T][nabla e^T]|0> 0.340601120145747 total norm contribution 0.340601120145747 oo -2.151513647574502E-003 vv -19.7555371418471 vo 0.346914066796456 Correlated perturbed 1-el contribution to DBOC -19.4107745886982 cm**-1 SUM_I |dc_I/dx|^2 contribution to DBOC 10.1779807625636 cm**-1 current total DBOC 648.317282977282 cm**-1 The first-order density matrix is being calculated (Symmetry block 1, perturbation 3) There are 6 special pairs. dD(i,j)/dB 0.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 0.00012455108506 0.00000000000000 0.00000000000000 0.00000000000000 0.00044065144552 -0.00017169497295 0.00044385696758 checksum dDij 0.0000004361748 0.0011807544711 0.0008373645252 Calculation of the contributions of to dI(i,j)/dx required 0.0 seconds. dD(ij)/dx contribution from formdxij 0.00000000000000 -0.00006822505819 0.00020892636043 -0.00006822505819 0.00012455108506 -0.00902649453159 0.00020892636043 -0.00902649453159 0.00044065144552 -0.00017169497295 0.00044385696758 oo -3.441380365678380E-003 oo 1.562349588695017E-002 oo 3.441380365678384E-003 Calculation of the contributions of to dI(i,a)/dx required 0.0 seconds. First-order Z-vector equations are solved for 1 perturbation. Convergence reached after 18 iterations. MBPT(3) contribution to force constants 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.6273515894 -0.2401870128 -0.6273515894 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 MBPT(3) contribution to dipole derivatives 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0747932728 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 @CHECKOUT-I, Total execution time (CPU/WALL): 0.64/ 0.65 seconds. --executable xsdcc finished with status 0 in 0.65 seconds (walltime). --invoking executable-- /home/harding/cfour_testsuite/bin/xanti @GETMEM-I, Allocated 762 MB of main memory. MBPT(3) MO derivative gammas will be sorted to Mulliken order. @CHECKOUT-I, Total execution time (CPU/WALL): 0.09/ 0.09 seconds. --executable xanti finished with status 0 in 0.10 seconds (walltime). --invoking executable-- /home/harding/cfour_testsuite/bin/xbcktrn @GETMEM-I, Allocated 762 MB of main memory. MBPT(3) MO derivative gammas will be transformed to the AO basis. @CHECKOUT-I, Total execution time (CPU/WALL): 0.04/ 0.05 seconds. --executable xbcktrn finished with status 0 in 0.06 seconds (walltime). --invoking executable-- /home/harding/cfour_testsuite/bin/xvdint @GETMEM-I, Allocated 762 MB of main memory. One- and two-electron integral derivatives are calculated for RHF-CC/MBPT hessians and dipole derivatives. Spherical gaussians are used. Evaluation of 2el integral derivatives Two-electron integral gradient ------------------------------ O #1 z -0.9556310209 H #2 y 0.6408120845 H #2 z 0.9556310209 O #1 0.0000000000 0.0000000000 -0.9556310209 H #2 1 0.0000000000 0.3204060422 0.4778155105 H #2 2 0.0000000000 -0.3204060422 0.4778155105 Evaluation of 2e integral derivatives required 0.71 seconds. contribution to Hessian -0.9556310209 0.6408120845 0.9556310209 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 @CHECKOUT-I, Total execution time (CPU/WALL): 0.71/ 0.74 seconds. --executable xvdint finished with status 0 in 0.76 seconds (walltime). --invoking executable-- /home/harding/cfour_testsuite/bin/xsdcc @GETMEM-I, Allocated 762 MB of main memory. Vibrational frequencies and infrared intensities are calculated at the MBPT(3) level within the harmonic approximation. Perturbed canonical orbitals are used. soterm F CPHF coefficients for vrt-vrt block: U^x(a,b) = -1/2 S^x(a,b) Transformation of derivative integrals from AO to MO basis: RHF transformation Transformation of DIIIJ integral derivatives. 3 passes through the AO integral derivative file were needed. 91322 AO integral derivatives were read from file DIIIJ. Transformation of first index required 0.0 seconds. Transformation of remaining indices required 0.1 seconds. 618078 MO integral derivatives were written to file DERINT. Transformation of DIIJK integral derivatives. 2 passes through the AO integral derivative file were needed. 75698 AO integral derivatives were read from file DIIJK. Transformation of first index required 0.0 seconds. Transformation of remaining indices required 0.1 seconds. 518688 MO integral derivatives were written to file DERINT. Transformation of DIJIK integral derivatives. 2 passes through the AO integral derivative file were needed. 143728 AO integral derivatives were read from file DIJIK. Transformation of first index required 0.1 seconds. Transformation of remaining indices required 0.2 seconds. 1037376 MO integral derivatives were written to file DERINT. MO basis integral derivatives are being calculated (Symmetry block 2, perturbation 1) First derivative of the wavefunction is calculated (Symmetry block 2, perturbation 1) checksum dt1ia 0.0002965195337 0.0810426908546 0.0226610036006 Frozen core orbitals in analytic derivative calculation The DBOC first-order density matrix is being calculated (Symmetry block 2, perturbation 1) term 0.217125786082531 norm contr. I: |<0|L dT/dx|0>|^2 0.000000000000000E+000 norm contr. II: <0|[nabla(1+L)e-T][nabla e^T]|0> 0.217125786082531 total norm contribution 0.217125786082531 oo -0.257832538241834 vv -1.28251889257359 vo -3.333814374354389E-002 Correlated perturbed 1-el contribution to DBOC -1.57368957455897 cm**-1 SUM_I |dc_I/dx|^2 contribution to DBOC 0.817415532882217 cm**-1 current total DBOC 647.561008935605 cm**-1 The first-order density matrix is being calculated (Symmetry block 2, perturbation 1) There are 6 special pairs. dD(i,j)/dB 0.00000000000000 0.00000000000000 -0.00008655220475 0.00000000000000 0.00000000000000 -0.00008655220475 checksum dDij 0.0000000149826 0.0001731044095 -0.0001731044095 Calculation of the contributions of to dI(i,j)/dx required 0.0 seconds. dD(ij)/dx contribution from formdxij -0.00016440335390 -0.01645135421491 -1.08807262794584 -0.00016440335390 -0.01645135421491 -1.08807262794584 oo 0.884799549683691 oo -0.884799549683692 Calculation of the contributions of to dI(i,a)/dx required 0.0 seconds. First-order Z-vector equations are solved for 1 perturbation. Convergence reached after 17 iterations. MBPT(3) contribution to force constants 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.4349497593 -0.4349497593 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 MBPT(3) contribution to dipole derivatives 0.0000000000 0.0000000000 0.0000000000 0.6162222783 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 @CHECKOUT-I, Total execution time (CPU/WALL): 0.63/ 0.63 seconds. --executable xsdcc finished with status 0 in 0.64 seconds (walltime). --invoking executable-- /home/harding/cfour_testsuite/bin/xanti @GETMEM-I, Allocated 762 MB of main memory. MBPT(3) MO derivative gammas will be sorted to Mulliken order. @CHECKOUT-I, Total execution time (CPU/WALL): 0.06/ 0.06 seconds. --executable xanti finished with status 0 in 0.07 seconds (walltime). --invoking executable-- /home/harding/cfour_testsuite/bin/xbcktrn @GETMEM-I, Allocated 762 MB of main memory. MBPT(3) MO derivative gammas will be transformed to the AO basis. @CHECKOUT-I, Total execution time (CPU/WALL): 0.04/ 0.04 seconds. --executable xbcktrn finished with status 0 in 0.05 seconds (walltime). --invoking executable-- /home/harding/cfour_testsuite/bin/xvdint @GETMEM-I, Allocated 762 MB of main memory. One- and two-electron integral derivatives are calculated for RHF-CC/MBPT hessians and dipole derivatives. Spherical gaussians are used. Evaluation of 2el integral derivatives Two-electron integral gradient ------------------------------ O #1 z 0.0000000000 H #2 y 0.0000000000 H #2 z 0.0000000000 O #1 0.4006419414 0.0000000000 0.0000000000 H #2 1 -0.2003209707 0.0000000000 0.0000000000 H #2 2 -0.2003209707 0.0000000000 0.0000000000 Evaluation of 2e integral derivatives required 0.71 seconds. contribution to Hessian 0.0000000000 0.0000000000 0.0000000000 0.4006419414 -0.4006419414 0.0000000000 0.0000000000 0.0000000000 0.0000000000 @CHECKOUT-I, Total execution time (CPU/WALL): 0.70/ 0.73 seconds. --executable xvdint finished with status 0 in 0.75 seconds (walltime). --invoking executable-- /home/harding/cfour_testsuite/bin/xsdcc @GETMEM-I, Allocated 762 MB of main memory. Vibrational frequencies and infrared intensities are calculated at the MBPT(3) level within the harmonic approximation. Perturbed canonical orbitals are used. soterm F CPHF coefficients for vrt-vrt block: U^x(a,b) = -1/2 S^x(a,b) Transformation of derivative integrals from AO to MO basis: RHF transformation Transformation of DIIIJ integral derivatives. 3 passes through the AO integral derivative file were needed. 91322 AO integral derivatives were read from file DIIIJ. Transformation of first index required 0.0 seconds. Transformation of remaining indices required 0.1 seconds. 618078 MO integral derivatives were written to file DERINT. Transformation of DIIJK integral derivatives. 2 passes through the AO integral derivative file were needed. 75698 AO integral derivatives were read from file DIIJK. Transformation of first index required 0.0 seconds. Transformation of remaining indices required 0.1 seconds. 518688 MO integral derivatives were written to file DERINT. Transformation of DIJIK integral derivatives. 2 passes through the AO integral derivative file were needed. 143728 AO integral derivatives were read from file DIJIK. Transformation of first index required 0.1 seconds. Transformation of remaining indices required 0.2 seconds. 1037376 MO integral derivatives were written to file DERINT. MO basis integral derivatives are being calculated (Symmetry block 2, perturbation 2) First derivative of the wavefunction is calculated (Symmetry block 2, perturbation 2) checksum dt1ia 0.0002965195337 0.0810426908546 -0.0226610036006 Frozen core orbitals in analytic derivative calculation The DBOC first-order density matrix is being calculated (Symmetry block 2, perturbation 2) term 0.217125786082531 norm contr. I: |<0|L dT/dx|0>|^2 0.000000000000000E+000 norm contr. II: <0|[nabla(1+L)e-T][nabla e^T]|0> 0.217125786082531 total norm contribution 0.217125786082531 oo -2.15734402808422 vv -10.4405714308357 vo 0.229308121498215 Correlated perturbed 1-el contribution to DBOC -12.3686073374217 cm**-1 SUM_I |dc_I/dx|^2 contribution to DBOC 6.48824076931646 cm**-1 current total DBOC 641.680642367500 cm**-1 The first-order density matrix is being calculated (Symmetry block 2, perturbation 2) There are 6 special pairs. dD(i,j)/dB 0.00000000000000 0.00000000000000 0.00008655220475 0.00000000000000 0.00000000000000 0.00008655220475 checksum dDij 0.0000000149826 0.0001731044095 0.0001731044095 Calculation of the contributions of to dI(i,j)/dx required 0.0 seconds. dD(ij)/dx contribution from formdxij 0.00016440335390 0.01645135421491 1.08807262794583 0.00016440335390 0.01645135421491 1.08807262794583 oo -0.884799549683679 oo 0.884799549683680 Calculation of the contributions of to dI(i,a)/dx required 0.0 seconds. First-order Z-vector equations are solved for 1 perturbation. Convergence reached after 17 iterations. MBPT(3) contribution to force constants 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.4349497593 0.4349497593 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 MBPT(3) contribution to dipole derivatives 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.6162222783 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 @CHECKOUT-I, Total execution time (CPU/WALL): 0.63/ 0.64 seconds. --executable xsdcc finished with status 0 in 0.64 seconds (walltime). --invoking executable-- /home/harding/cfour_testsuite/bin/xanti @GETMEM-I, Allocated 762 MB of main memory. MBPT(3) MO derivative gammas will be sorted to Mulliken order. @CHECKOUT-I, Total execution time (CPU/WALL): 0.07/ 0.07 seconds. --executable xanti finished with status 0 in 0.08 seconds (walltime). --invoking executable-- /home/harding/cfour_testsuite/bin/xbcktrn @GETMEM-I, Allocated 762 MB of main memory. MBPT(3) MO derivative gammas will be transformed to the AO basis. @CHECKOUT-I, Total execution time (CPU/WALL): 0.04/ 0.04 seconds. --executable xbcktrn finished with status 0 in 0.05 seconds (walltime). --invoking executable-- /home/harding/cfour_testsuite/bin/xvdint @GETMEM-I, Allocated 762 MB of main memory. One- and two-electron integral derivatives are calculated for RHF-CC/MBPT hessians and dipole derivatives. Spherical gaussians are used. Evaluation of 2el integral derivatives Two-electron integral gradient ------------------------------ O #1 z 0.0000000000 H #2 y 0.0000000000 H #2 z 0.0000000000 O #1 -0.4006419414 0.0000000000 0.0000000000 H #2 1 0.2003209707 0.0000000000 0.0000000000 H #2 2 0.2003209707 0.0000000000 0.0000000000 Evaluation of 2e integral derivatives required 0.72 seconds. contribution to Hessian 0.0000000000 0.0000000000 0.0000000000 -0.4006419414 0.4006419414 0.0000000000 0.0000000000 0.0000000000 0.0000000000 @CHECKOUT-I, Total execution time (CPU/WALL): 0.71/ 0.74 seconds. --executable xvdint finished with status 0 in 0.77 seconds (walltime). --invoking executable-- /home/harding/cfour_testsuite/bin/xsdcc @GETMEM-I, Allocated 762 MB of main memory. Vibrational frequencies and infrared intensities are calculated at the MBPT(3) level within the harmonic approximation. Perturbed canonical orbitals are used. soterm F CPHF coefficients for vrt-vrt block: U^x(a,b) = -1/2 S^x(a,b) Transformation of derivative integrals from AO to MO basis: RHF transformation Transformation of DIIIJ integral derivatives. 3 passes through the AO integral derivative file were needed. 152114 AO integral derivatives were read from file DIIIJ. Transformation of first index required 0.1 seconds. Transformation of remaining indices required 0.1 seconds. 1009782 MO integral derivatives were written to file DERINT. Transformation of DIIJK integral derivatives. 2 passes through the AO integral derivative file were needed. 60434 AO integral derivatives were read from file DIIJK. Transformation of first index required 0.0 seconds. Transformation of remaining indices required 0.1 seconds. 414156 MO integral derivatives were written to file DERINT. Transformation of DIJIK integral derivatives. 2 passes through the AO integral derivative file were needed. 113200 AO integral derivatives were read from file DIJIK. Transformation of first index required 0.0 seconds. Transformation of remaining indices required 0.2 seconds. 828312 MO integral derivatives were written to file DERINT. MO basis integral derivatives are being calculated (Symmetry block 3, perturbation 1) First derivative of the wavefunction is calculated (Symmetry block 3, perturbation 1) checksum dt1ia 0.0004607219420 0.1205172123310 -0.0160971703182 Frozen core orbitals in analytic derivative calculation The DBOC first-order density matrix is being calculated (Symmetry block 3, perturbation 1) term 0.395666576419285 norm contr. I: |<0|L dT/dx|0>|^2 0.000000000000000E+000 norm contr. II: <0|[nabla(1+L)e-T][nabla e^T]|0> 0.395666576419285 total norm contribution 0.395666576419285 oo -8.698470145705463E-002 vv -2.95182957242381 vo -0.131776443109829 Correlated perturbed 1-el contribution to DBOC -3.17059071699070 cm**-1 SUM_I |dc_I/dx|^2 contribution to DBOC 1.48956976157828 cm**-1 current total DBOC 639.999621412087 cm**-1 The first-order density matrix is being calculated (Symmetry block 3, perturbation 1) There are 6 special pairs. dD(i,j)/dB 0.00000000000000 0.00000000000000 -0.00069783799706 0.00000000000000 0.00000000000000 -0.00069783799706 checksum dDij 0.0000009739557 0.0013956759941 -0.0013956759941 Calculation of the contributions of to dI(i,j)/dx required 0.0 seconds. @FORMDXIJ-I, Using CC response density for pair ( 1, 3) dD(ij)/dx contribution from formdxij -0.00020029275865 0.05915061198017 -0.00069783799706 -0.00020029275865 0.05915061198017 -0.00069783799706 oo 0.124119538239327 oo -0.124119538239329 oo -0.110837951709300 Calculation of the contributions of to dI(i,a)/dx required 0.0 seconds. First-order Z-vector equations are solved for 1 perturbation. Convergence reached after 17 iterations. MBPT(3) contribution to force constants 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.8399986447 0.8399986447 0.4239458356 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 MBPT(3) contribution to dipole derivatives 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0091996152 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 @CHECKOUT-I, Total execution time (CPU/WALL): 0.68/ 0.92 seconds. --executable xsdcc finished with status 0 in 0.93 seconds (walltime). --invoking executable-- /home/harding/cfour_testsuite/bin/xanti @GETMEM-I, Allocated 762 MB of main memory. MBPT(3) MO derivative gammas will be sorted to Mulliken order. @CHECKOUT-I, Total execution time (CPU/WALL): 0.09/ 0.62 seconds. --executable xanti finished with status 0 in 0.63 seconds (walltime). --invoking executable-- /home/harding/cfour_testsuite/bin/xbcktrn @GETMEM-I, Allocated 762 MB of main memory. MBPT(3) MO derivative gammas will be transformed to the AO basis. @CHECKOUT-I, Total execution time (CPU/WALL): 0.05/ 0.05 seconds. --executable xbcktrn finished with status 0 in 0.06 seconds (walltime). --invoking executable-- /home/harding/cfour_testsuite/bin/xvdint @GETMEM-I, Allocated 762 MB of main memory. One- and two-electron integral derivatives are calculated for RHF-CC/MBPT hessians and dipole derivatives. Spherical gaussians are used. Evaluation of 2el integral derivatives Two-electron integral gradient ------------------------------ O #1 z 0.0000000000 H #2 y 0.0000000000 H #2 z 0.0000000000 O #1 0.0000000000 1.2281695889 0.0000000000 H #2 1 0.0000000000 -0.6140847944 -0.3509359903 H #2 2 0.0000000000 -0.6140847944 0.3509359903 Evaluation of 2e integral derivatives required 0.73 seconds. contribution to Hessian 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 1.2281695889 -1.2281695889 -0.7018719807 0.0000000000 @CHECKOUT-I, Total execution time (CPU/WALL): 0.73/ 0.75 seconds. --executable xvdint finished with status 0 in 0.77 seconds (walltime). --invoking executable-- /home/harding/cfour_testsuite/bin/xsdcc @GETMEM-I, Allocated 762 MB of main memory. Vibrational frequencies and infrared intensities are calculated at the MBPT(3) level within the harmonic approximation. Perturbed canonical orbitals are used. soterm F CPHF coefficients for vrt-vrt block: U^x(a,b) = -1/2 S^x(a,b) Transformation of derivative integrals from AO to MO basis: RHF transformation Transformation of DIIIJ integral derivatives. 3 passes through the AO integral derivative file were needed. 152114 AO integral derivatives were read from file DIIIJ. Transformation of first index required 0.1 seconds. Transformation of remaining indices required 0.1 seconds. 1009782 MO integral derivatives were written to file DERINT. Transformation of DIIJK integral derivatives. 2 passes through the AO integral derivative file were needed. 60434 AO integral derivatives were read from file DIIJK. Transformation of first index required 0.0 seconds. Transformation of remaining indices required 0.1 seconds. 414156 MO integral derivatives were written to file DERINT. Transformation of DIJIK integral derivatives. 2 passes through the AO integral derivative file were needed. 113200 AO integral derivatives were read from file DIJIK. Transformation of first index required 0.0 seconds. Transformation of remaining indices required 0.1 seconds. 828312 MO integral derivatives were written to file DERINT. MO basis integral derivatives are being calculated (Symmetry block 3, perturbation 2) First derivative of the wavefunction is calculated (Symmetry block 3, perturbation 2) checksum dt1ia 0.0004607219420 0.1205172123310 0.0160971703182 Frozen core orbitals in analytic derivative calculation The DBOC first-order density matrix is being calculated (Symmetry block 3, perturbation 2) term 0.395666576419288 norm contr. I: |<0|L dT/dx|0>|^2 0.000000000000000E+000 norm contr. II: <0|[nabla(1+L)e-T][nabla e^T]|0> 0.395666576419288 total norm contribution 0.395666576419288 oo -0.282579295744319 vv -22.9207901750605 vo -4.433866847178249E-003 Correlated perturbed 1-el contribution to DBOC -23.2078033376520 cm**-1 SUM_I |dc_I/dx|^2 contribution to DBOC 11.8234690521912 cm**-1 current total DBOC 628.615287126626 cm**-1 The first-order density matrix is being calculated (Symmetry block 3, perturbation 2) There are 6 special pairs. dD(i,j)/dB 0.00000000000000 0.00000000000000 0.00069783799706 0.00000000000000 0.00000000000000 0.00069783799706 checksum dDij 0.0000009739557 0.0013956759941 0.0013956759941 Calculation of the contributions of to dI(i,j)/dx required 0.0 seconds. @FORMDXIJ-I, Using CC response density for pair ( 1, 3) dD(ij)/dx contribution from formdxij 0.00020029275865 -0.05915061198017 0.00069783799706 0.00020029275865 -0.05915061198017 0.00069783799706 oo -0.124119538239331 oo 0.124119538239333 oo 0.110837951709304 Calculation of the contributions of to dI(i,a)/dx required 0.0 seconds. First-order Z-vector equations are solved for 1 perturbation. Convergence reached after 17 iterations. MBPT(3) contribution to force constants 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.8399986447 -0.8399986447 -0.4239458356 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 MBPT(3) contribution to dipole derivatives 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0091996152 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 @CHECKOUT-I, Total execution time (CPU/WALL): 0.64/ 0.65 seconds. --executable xsdcc finished with status 0 in 0.65 seconds (walltime). --invoking executable-- /home/harding/cfour_testsuite/bin/xanti @GETMEM-I, Allocated 762 MB of main memory. MBPT(3) MO derivative gammas will be sorted to Mulliken order. @CHECKOUT-I, Total execution time (CPU/WALL): 0.08/ 0.08 seconds. --executable xanti finished with status 0 in 0.09 seconds (walltime). --invoking executable-- /home/harding/cfour_testsuite/bin/xbcktrn @GETMEM-I, Allocated 762 MB of main memory. MBPT(3) MO derivative gammas will be transformed to the AO basis. @CHECKOUT-I, Total execution time (CPU/WALL): 0.05/ 0.05 seconds. --executable xbcktrn finished with status 0 in 0.06 seconds (walltime). --invoking executable-- /home/harding/cfour_testsuite/bin/xvdint @GETMEM-I, Allocated 762 MB of main memory. One- and two-electron integral derivatives are calculated for RHF-CC/MBPT hessians and dipole derivatives. Spherical gaussians are used. Evaluation of 2el integral derivatives Two-electron integral gradient ------------------------------ O #1 z 0.0000000000 H #2 y 0.0000000000 H #2 z 0.0000000000 O #1 0.0000000000 -1.2281695889 0.0000000000 H #2 1 0.0000000000 0.6140847944 0.3509359903 H #2 2 0.0000000000 0.6140847944 -0.3509359903 Evaluation of 2e integral derivatives required 0.69 seconds. contribution to Hessian 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -1.2281695889 1.2281695889 0.7018719807 0.0000000000 @CHECKOUT-I, Total execution time (CPU/WALL): 0.69/ 0.72 seconds. --executable xvdint finished with status 0 in 0.74 seconds (walltime). --invoking executable-- /home/harding/cfour_testsuite/bin/xsdcc @GETMEM-I, Allocated 762 MB of main memory. Vibrational frequencies and infrared intensities are calculated at the MBPT(3) level within the harmonic approximation. Perturbed canonical orbitals are used. soterm F CPHF coefficients for vrt-vrt block: U^x(a,b) = -1/2 S^x(a,b) Transformation of derivative integrals from AO to MO basis: RHF transformation Transformation of DIIIJ integral derivatives. 3 passes through the AO integral derivative file were needed. 157550 AO integral derivatives were read from file DIIIJ. Transformation of first index required 0.1 seconds. Transformation of remaining indices required 0.1 seconds. 1009782 MO integral derivatives were written to file DERINT. Transformation of DIIJK integral derivatives. 2 passes through the AO integral derivative file were needed. 62198 AO integral derivatives were read from file DIIJK. Transformation of first index required 0.0 seconds. Transformation of remaining indices required 0.1 seconds. 414156 MO integral derivatives were written to file DERINT. Transformation of DIJIK integral derivatives. 2 passes through the AO integral derivative file were needed. 116272 AO integral derivatives were read from file DIJIK. Transformation of first index required 0.0 seconds. Transformation of remaining indices required 0.1 seconds. 828312 MO integral derivatives were written to file DERINT. MO basis integral derivatives are being calculated (Symmetry block 3, perturbation 3) First derivative of the wavefunction is calculated (Symmetry block 3, perturbation 3) checksum dt1ia 0.0005664533488 0.1342932558806 -0.0120362006512 Frozen core orbitals in analytic derivative calculation The DBOC first-order density matrix is being calculated (Symmetry block 3, perturbation 3) term 0.357326305694464 norm contr. I: |<0|L dT/dx|0>|^2 0.000000000000000E+000 norm contr. II: <0|[nabla(1+L)e-T][nabla e^T]|0> 0.357326305694464 total norm contribution 0.357326305694464 oo -0.510799889831652 vv -20.4606356931691 vo -0.221240120799353 Correlated perturbed 1-el contribution to DBOC -21.1926757038001 cm**-1 SUM_I |dc_I/dx|^2 contribution to DBOC 10.6777695380447 cm**-1 current total DBOC 618.100380960871 cm**-1 The first-order density matrix is being calculated (Symmetry block 3, perturbation 3) There are 6 special pairs. dD(i,j)/dB 0.00000000000000 0.00000000000000 0.00063239188006 0.00000000000000 0.00000000000000 0.00063239188006 checksum dDij 0.0000007998390 0.0012647837601 0.0012647837601 Calculation of the contributions of to dI(i,j)/dx required 0.0 seconds. dD(ij)/dx contribution from formdxij 0.00000662914947 -0.05781103987937 -0.25171557271365 0.00000662914947 -0.05781103987937 -0.25171557271365 oo -0.245077805583826 oo 0.245077805583826 oo 7.012139214148179E-003 Calculation of the contributions of to dI(i,a)/dx required 0.0 seconds. First-order Z-vector equations are solved for 1 perturbation. Convergence reached after 18 iterations. MBPT(3) contribution to force constants 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0386765320 -0.0386765320 -0.6043104303 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 MBPT(3) contribution to dipole derivatives 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0810522454 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 @CHECKOUT-I, Total execution time (CPU/WALL): 0.66/ 0.67 seconds. --executable xsdcc finished with status 0 in 0.67 seconds (walltime). --invoking executable-- /home/harding/cfour_testsuite/bin/xanti @GETMEM-I, Allocated 762 MB of main memory. MBPT(3) MO derivative gammas will be sorted to Mulliken order. @CHECKOUT-I, Total execution time (CPU/WALL): 0.07/ 0.08 seconds. --executable xanti finished with status 0 in 0.08 seconds (walltime). --invoking executable-- /home/harding/cfour_testsuite/bin/xbcktrn @GETMEM-I, Allocated 762 MB of main memory. MBPT(3) MO derivative gammas will be transformed to the AO basis. @CHECKOUT-I, Total execution time (CPU/WALL): 0.05/ 0.05 seconds. --executable xbcktrn finished with status 0 in 0.06 seconds (walltime). --invoking executable-- /home/harding/cfour_testsuite/bin/xvdint @GETMEM-I, Allocated 762 MB of main memory. One- and two-electron integral derivatives are calculated for RHF-CC/MBPT hessians and dipole derivatives. Spherical gaussians are used. Evaluation of 2el integral derivatives Two-electron integral gradient ------------------------------ O #1 z 0.0000000000 H #2 y 0.0000000000 H #2 z 0.0000000000 O #1 0.0000000000 -0.6696038608 0.0000000000 H #2 1 0.0000000000 0.3348019304 0.4959053870 H #2 2 0.0000000000 0.3348019304 -0.4959053870 Evaluation of 2e integral derivatives required 0.70 seconds. contribution to Hessian 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.6696038608 0.6696038608 0.9918107741 0.0000000000 @CHECKOUT-I, Total execution time (CPU/WALL): 0.70/ 0.73 seconds. --executable xvdint finished with status 0 in 0.78 seconds (walltime). --invoking executable-- /home/harding/cfour_testsuite/bin/xsdcc @GETMEM-I, Allocated 762 MB of main memory. Vibrational frequencies and infrared intensities are calculated at the MBPT(3) level within the harmonic approximation. Perturbed canonical orbitals are used. soterm F CPHF coefficients for vrt-vrt block: U^x(a,b) = -1/2 S^x(a,b) Transformation of derivative integrals from AO to MO basis: RHF transformation Transformation of DIIIJ integral derivatives. 3 passes through the AO integral derivative file were needed. 80906 AO integral derivatives were read from file DIIIJ. Transformation of first index required 0.0 seconds. Transformation of remaining indices required 0.1 seconds. 535002 MO integral derivatives were written to file DERINT. Transformation of DIIJK integral derivatives. 2 passes through the AO integral derivative file were needed. 82706 AO integral derivatives were read from file DIIJK. Transformation of first index required 0.0 seconds. Transformation of remaining indices required 0.1 seconds. 545544 MO integral derivatives were written to file DERINT. Transformation of DIJIK integral derivatives. 2 passes through the AO integral derivative file were needed. 157072 AO integral derivatives were read from file DIJIK. Transformation of first index required 0.1 seconds. Transformation of remaining indices required 0.2 seconds. 1091088 MO integral derivatives were written to file DERINT. MO basis integral derivatives are being calculated (Symmetry block 4, perturbation 1) First derivative of the wavefunction is calculated (Symmetry block 4, perturbation 1) checksum dt1ia 0.0002043429854 0.0630734128884 0.0042773738375 Frozen core orbitals in analytic derivative calculation The DBOC first-order density matrix is being calculated (Symmetry block 4, perturbation 1) term 0.191472236519574 norm contr. I: |<0|L dT/dx|0>|^2 0.000000000000000E+000 norm contr. II: <0|[nabla(1+L)e-T][nabla e^T]|0> 0.191472236519574 total norm contribution 0.191472236519574 oo -1.06362776889552 vv -9.92663978278218 vo 0.144405153287158 Correlated perturbed 1-el contribution to DBOC -10.8458623983905 cm**-1 SUM_I |dc_I/dx|^2 contribution to DBOC 5.72165100052322 cm**-1 The total diagonal Born-Oppenheimer correction (DBOC) is: 0.0027929249 a.u. The total diagonal Born-Oppenheimer correction (DBOC) is: 612.976170 cm-1 The first-order density matrix is being calculated (Symmetry block 4, perturbation 1) There are 6 special pairs. dD(i,j)/dB 0.00000000000000 0.00000000000000 checksum dDij 0.0000000000000 0.0000000000000 0.0000000000000 Calculation of the contributions of to dI(i,j)/dx required 0.0 seconds. dD(ij)/dx contribution from formdxij 0.26798426606469 0.26798426606469 oo 0.382832846647715 Calculation of the contributions of to dI(i,a)/dx required 0.0 seconds. First-order Z-vector equations are solved for 1 perturbation. Convergence reached after 16 iterations. MBPT(3) contribution to force constants 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0247008429 MBPT(3) contribution to dipole derivatives 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 @CHECKOUT-I, Total execution time (CPU/WALL): 0.63/ 0.64 seconds. --executable xsdcc finished with status 0 in 0.65 seconds (walltime). --invoking executable-- /home/harding/cfour_testsuite/bin/xanti @GETMEM-I, Allocated 762 MB of main memory. MBPT(3) MO derivative gammas will be sorted to Mulliken order. @CHECKOUT-I, Total execution time (CPU/WALL): 0.07/ 0.07 seconds. --executable xanti finished with status 0 in 0.08 seconds (walltime). --invoking executable-- /home/harding/cfour_testsuite/bin/xbcktrn @GETMEM-I, Allocated 762 MB of main memory. MBPT(3) MO derivative gammas will be transformed to the AO basis. @CHECKOUT-I, Total execution time (CPU/WALL): 0.03/ 0.03 seconds. --executable xbcktrn finished with status 0 in 0.04 seconds (walltime). --invoking executable-- /home/harding/cfour_testsuite/bin/xvdint @GETMEM-I, Allocated 762 MB of main memory. One- and two-electron integral derivatives are calculated for RHF-CC/MBPT hessians and dipole derivatives. Spherical gaussians are used. Evaluation of 2el integral derivatives Two-electron integral gradient ------------------------------ O #1 z 0.0000000000 H #2 y 0.0000000000 H #2 z 0.0000000000 O #1 0.0000000000 0.0000000000 0.0000000000 H #2 1 0.1954082675 0.0000000000 0.0000000000 H #2 2 -0.1954082675 0.0000000000 0.0000000000 Evaluation of 2e integral derivatives required 0.62 seconds. contribution to Hessian 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.3908165351 @CHECKOUT-I, Total execution time (CPU/WALL): 0.62/ 0.65 seconds. --executable xvdint finished with status 0 in 0.66 seconds (walltime). --invoking executable-- /home/harding/cfour_testsuite/bin/xanti @GETMEM-I, Allocated 762 MB of main memory. MBPT(3) MO gammas will be sorted to Mulliken order. @CHECKOUT-I, Total execution time (CPU/WALL): 0.08/ 0.08 seconds. --executable xanti finished with status 0 in 0.09 seconds (walltime). --invoking executable-- /home/harding/cfour_testsuite/bin/xbcktrn @GETMEM-I, Allocated 762 MB of main memory. MBPT(3) MO gammas will be transformed to the AO basis. @CHECKOUT-I, Total execution time (CPU/WALL): 0.04/ 0.05 seconds. --executable xbcktrn finished with status 0 in 0.05 seconds (walltime). --invoking executable-- /home/harding/cfour_testsuite/bin/xvdint @GETMEM-I, Allocated 762 MB of main memory. One- and two-electron integral derivatives are calculated for RHF-CC/MBPT hessians and dipole derivatives. Spherical gaussians are used. Kinetic energy integral gradient -------------------------------- O #1 z -0.8874624756 H #2 y 1.1171080258 H #2 z 0.8874624756 O #1 0.0000000000 0.0000000000 -0.8874624756 H #2 1 0.0000000000 0.5585540129 0.4437312378 H #2 2 0.0000000000 -0.5585540129 0.4437312378 Nuclear attraction integral gradient ------------------------------------ O #1 z 7.9110657820 H #2 y -10.0841150548 H #2 z -7.9110657820 O #1 0.0000000000 0.0000000000 7.9110657820 H #2 1 0.0000000000 -5.0420575274 -3.9555328910 H #2 2 0.0000000000 5.0420575274 -3.9555328910 Reorthonormalization gradient ----------------------------- O #1 z 0.0000000000 H #2 y 0.0000000000 H #2 z 0.0000000000 O #1 0.0000000000 0.0000000000 0.0000000000 H #2 1 0.0000000000 0.0000000000 0.0000000000 H #2 2 0.0000000000 0.0000000000 0.0000000000 Kinetic energy integral Hessian ------------------------------- Symmetry 1 O #1 z H #2 y H #2 z O #1 z -0.416976 H #2 y -1.235648 0.149165 H #2 z 0.416976 1.235648 -0.416976 Symmetry 2 O #1 x H #2 x O #1 x -1.471136 H #2 x 1.471136 -1.471136 Symmetry 3 O #1 y H #2 y H #2 z O #1 y 0.237069 H #2 y -0.237069 0.237069 H #2 z -1.235648 1.235648 -0.397655 Symmetry 4 H #2 x H #2 x -1.455935 O #1 x O #1 y O #1 z H #1 x H #1 y H #1 z O #1 x -1.471136 O #1 y 0.000000 0.237069 O #1 z 0.000000 0.000000 -0.416976 H #1 x 0.735568 0.000000 0.000000 -0.731768 H #1 y 0.000000 -0.118534 -0.617824 0.000000 0.096558 H #1 z 0.000000 -0.617824 0.208488 0.000000 0.617824 -0.203658 H #2 x 0.735568 0.000000 0.000000 -0.003800 0.000000 0.000000 H #2 y 0.000000 -0.118534 0.617824 0.000000 0.021976 0.000000 H #2 z 0.000000 0.617824 0.208488 0.000000 0.000000 -0.004830 H #2 x H #2 y H #2 z H #2 x -0.731768 H #2 y 0.000000 0.096558 H #2 z 0.000000 -0.617824 -0.203658 Nuclear attraction integral Hessian ----------------------------------- Symmetry 1 O #1 z H #2 y H #2 z O #1 z 4.799093 H #2 y 8.393844 0.524966 H #2 z -4.799093 -8.393844 4.799093 Symmetry 2 O #1 x H #2 x O #1 x 11.703851 H #2 x -11.703851 11.703851 Symmetry 3 O #1 y H #2 y H #2 z O #1 y 0.073256 H #2 y -0.073256 0.073256 H #2 z 8.586514 -8.586514 4.535783 Symmetry 4 H #2 x H #2 x 11.553618 O #1 x O #1 y O #1 z H #1 x H #1 y H #1 z O #1 x 11.703851 O #1 y 0.000000 0.073256 O #1 z 0.000000 0.000000 4.799093 H #1 x -5.851925 0.000000 0.000000 5.814367 H #1 y 0.000000 -0.036628 4.196922 0.000000 0.149556 H #1 z 0.000000 4.293257 -2.399547 0.000000 -4.245090 2.333719 H #2 x -5.851925 0.000000 0.000000 0.037558 0.000000 0.000000 H #2 y 0.000000 -0.036628 -4.196922 0.000000 -0.112927 -0.048168 H #2 z 0.000000 -4.293257 -2.399547 0.000000 0.048168 0.065828 H #2 x H #2 y H #2 z H #2 x 5.814367 H #2 y 0.000000 0.149556 H #2 z 0.000000 4.245090 2.333719 Highest order reorthonormalization Hessian ------------------------------------------ Symmetry 1 O #1 z H #2 y H #2 z O #1 z 0.000000 H #2 y 0.000000 0.000000 H #2 z 0.000000 0.000000 0.000000 Symmetry 2 O #1 x H #2 x O #1 x 0.000000 H #2 x 0.000000 0.000000 Symmetry 3 O #1 y H #2 y H #2 z O #1 y 0.000000 H #2 y 0.000000 0.000000 H #2 z 0.000000 0.000000 0.000000 Symmetry 4 H #2 x H #2 x 0.000000 O #1 x O #1 y O #1 z H #1 x H #1 y H #1 z H #2 x H #2 y H #2 z Electronic contributions to dipole moment ----------------------------------------- au Debye z 0.22143162 0.56282313 Conversion factor used: 1 a.u. = 2.54174691 Debye Electronic contributions to static part of dipole moment derivatives -------------------------------------------------------------------- Total dipole moment derivatives ------------------------------- Symmetry 1 Ez O #1 z -8.80676271 H #2 y 0.39584964 H #2 z -1.19323729 Symmetry 2 Ex O #1 x -8.48287326 H #2 x -1.51712674 Symmetry 3 Ey O #1 y -9.18363219 H #2 y -0.81636781 H #2 z 0.48990125 Ex Ey Ez O #1 x -8.482873 0.000000 0.000000 O #1 y 0.000000 -9.183632 0.000000 O #1 z 0.000000 0.000000 -8.806763 H #21 x -0.758563 0.000000 0.000000 H #21 y 0.000000 -0.408184 0.197925 H #21 z 0.000000 0.244951 -0.596619 H #22 x -0.758563 0.000000 0.000000 H #22 y 0.000000 -0.408184 -0.197925 H #22 z 0.000000 -0.244951 -0.596619 Evaluation of 1e integral derivatives required 0.05 seconds. Evaluation of 2el integral derivatives Two-electron integral gradient ------------------------------ O #1 z -3.6211014255 H #2 y 4.4094288886 H #2 z 3.6211014255 O #1 0.0000000000 0.0000000000 -3.6211014255 H #2 1 0.0000000000 2.2047144443 1.8105507128 H #2 2 0.0000000000 -2.2047144443 1.8105507128 Evaluation of 2e integral derivatives required 1.29 seconds. Molecular gradient ------------------ O #1 z 0.4137034130 H #2 y -0.4534693942 H #2 z -0.4137034130 O #1 0.0000000000 0.0000000000 0.4137034130 H #2 1 0.0000000000 -0.2267346971 -0.2068517065 H #2 2 0.0000000000 0.2267346971 -0.2068517065 Molecular gradient norm 0.740E+00 Molecular hessian ----------------- Symmetry 1 O #1 z H #2 y H #2 z O #1 z 1.125448 H #2 y -0.172343 1.347696 H #2 z -1.125448 0.398998 1.125448 Symmetry 2 O #1 x H #2 x O #1 x 1.339024 H #2 x -1.339024 1.339024 Symmetry 3 O #1 y H #2 y H #2 z O #1 y 1.275443 H #2 y -1.275443 1.275443 H #2 z -0.813118 0.813118 1.092228 Symmetry 4 H #2 x H #2 x 1.000227 O #1 x O #1 y O #1 z H #1 x H #1 y H #1 z O #1 x 1.339024 O #1 y 0.000000 1.275443 O #1 z 0.000000 0.000000 1.125448 H #1 x -0.669512 0.000000 0.000000 0.584813 H #1 y 0.000000 -0.637721 -0.086171 0.000000 0.655785 H #1 z 0.000000 -0.406559 -0.562724 0.000000 0.303029 0.554419 H #2 x -0.669512 0.000000 0.000000 0.084699 0.000000 0.000000 H #2 y 0.000000 -0.637721 0.086171 0.000000 -0.018063 0.103530 H #2 z 0.000000 0.406559 -0.562724 0.000000 -0.103530 0.008305 H #2 x H #2 y H #2 z H #2 x 0.584813 H #2 y 0.000000 0.655785 H #2 z 0.000000 -0.303029 0.554419 Total dipole moment ------------------- au Debye z -0.75484443 -1.91862349 Conversion factor used: 1 a.u. = 2.54174691 Debye Total dipole moment derivatives ------------------------------- Symmetry 1 Ez O #1 z -0.45079673 H #2 y -0.10110641 H #2 z 0.45079673 Symmetry 2 Ex O #1 x -0.08218851 H #2 x 0.08218851 Symmetry 3 Ey O #1 y -0.48118480 H #2 y 0.48118480 H #2 z -0.07672300 Ex Ey Ez O #1 x -0.082189 0.000000 0.000000 O #1 y 0.000000 -0.481185 0.000000 O #1 z 0.000000 0.000000 -0.450797 H #21 x 0.041094 0.000000 0.000000 H #21 y 0.000000 0.240592 -0.050553 H #21 z 0.000000 -0.038361 0.225398 H #22 x 0.041094 0.000000 0.000000 H #22 y 0.000000 0.240592 0.050553 H #22 z 0.000000 0.038361 0.225398 @CHECKOUT-I, Total execution time (CPU/WALL): 1.34/ 1.37 seconds. --executable xvdint finished with status 0 in 1.38 seconds (walltime). --invoking executable-- /home/harding/cfour_testsuite/bin/xjoda @GTFLGS-I, Hessian will be transformed to curvilinear coordinates. @GTFLGS-I, Hessian will be transformed to curvilinear coordinates. igrd and ihes are 0 0 fetching hessian 81 masses used (in AMU) in vibrational analysis: 15.994914630 1.007825035 1.007825035 Normal Coordinate Analysis ---------------------------------------------------------------- Irreducible Harmonic Infrared Type Representation Frequency Intensity ---------------------------------------------------------------- (cm-1) (km/mol) ---------------------------------------------------------------- ---- 247.6666i 0.1148 TRANSLATION ---- 0.0002i 0.0000 TRANSLATION ---- 0.0001i 0.0000 TRANSLATION ---- 2244.8460 71.0073 ROTATION A1 3457.3710 86.5420 VIBRATION ---- 3621.1461 0.0000 ROTATION ---- 4445.9391 3.6787 ROTATION A1 4731.7495 28.9592 VIBRATION B2 5301.6294 57.9352 VIBRATION ---------------------------------------------------------------- Normal Coordinates A1 A1 B2 3457.37 4731.75 5301.63 VIBRATION VIBRATION VIBRATION O 0.000 0.0000 0.3009 0.0000 0.0000 0.1926 0.0000 0.2586 0.0000 H 0.000 0.4713 -0.4823 0.0000 -0.5253 -0.4533 0.0000 -0.5152 -0.4485 H 0.000-0.4713 -0.4823 0.0000 0.5253 -0.4533 0.0000 -0.5152 0.4485 Gradient vector in normal coordinate representation ---------------------------------------------------------- i W(I) dE/dQ(i) dE/dq dE/dq [dE/dQ(i)]/w(i) (cm-1) (eV) (relative) ---------------------------------------------------------- 5 3457.37 0.0169763701 695.29344 0.08621 -0.0000003089 8 4731.75 0.4440194591 15544.88165 1.92734 -0.0001543845 9 5301.63 0.0000000000 0.00000 0.00000 0.0000000000 ---------------------------------------------------------- Normal modes in internal coordinates --------------------------------------------------------------------------- 247.667 0.000 0.000 2244.846 3457.371 --------------------------------------------------------------------------- R 0.025512 0.000000 0.000000 0.041435 -0.038601 R 0.025512 0.000000 0.000000 -0.041435 -0.038601 A 0.041867 0.000000 0.000000 0.000000 -0.998509 --------------------------------------------------------------------------- 3621.146 4445.939 4731.749 5301.629 --------------------------------------------------------------------------- R 0.000000 0.000000 0.704791 0.707107 R 0.000000 0.000000 0.704791 -0.707107 A 0.000000 0.000000 -0.080861 0.000000 --------------------------------------------------------------------------- ---------------------------------------------------------------- Dipole Moment Function (Normal Coordinate Basis) ---------------------------------------------------------------- Mode Symmetry d(Mu(x))/dQ d(Mu(y))/dQ d(Mu(z))/dQ ---------------------------------------------------------------- Q5 A1 0.000000 0.000000 -0.297948 Q8 A1 0.000000 0.000000 -0.172354 Q9 B2 0.000000 -0.243780 0.000000 ---------------------------------------------------------------- --------------------------------------------------------------------------- ------------------------------------------------------------ Parameter (MHz) (CM-1) ------------------------------------------------------------ R6 0.216601E+00 0.722504E-05 R5 -.935430E+01 -.312026E-03 SI 0.605256E+01 A-reduced centrifugal distortion parameters (Ir representation) DJ 0.728906E+01 0.243137E-03 DK -.132245E+02 -.441122E-03 DJK 0.550606E+02 0.183662E-02 DELJ 0.685585E+01 0.228687E-03 DELK -.153905E+02 -.513372E-03 DELJK 0.576598E+02 0.192332E-02 delJ 0.114975E+01 0.383516E-04 delK 0.134646E+02 0.449132E-03 S-reduced centrifugal distortion parameters (Ir representation) DJ 0.574355E+01 0.191584E-03 DK -.209520E+02 -.698885E-03 DJK 0.643336E+02 0.214594E-02 D1 -.114975E+01 -.383516E-04 D2 -.556154E+00 -.185513E-04 ------------------------------------------------------------ Vibrational frequencies after rotational projection of Cartesian force constants: 1 0.0000i 2 0.0000i 3 0.0000i 4 0.0000 5 0.0000 6 0.0001 7 3452.0160 8 4729.1769 9 5294.6458 Zero-point energy: 19.2647 kcal/mol = 80.6034 kJ/mol = 6737.919 cm-1 Summary of diagonal Born-Oppenheimer correction at MP2 level The total diagonal Born-Oppenheimer correction (DBOC) is: 0.0027929249 a.u. The total diagonal Born-Oppenheimer correction (DBOC) is: 612.976170 cm-1 The total diagonal Born-Oppenheimer correction (DBOC) is: 7.333 kJ/mole @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 1.06 seconds. --executable xjoda finished with status 0 in 1.06 seconds (walltime). The final electronic energy is -76.322747286572493 a.u. This computation required 21.12 seconds (walltime).