************************************************************************* AAAAA CCCCCC EEEEEEEE SSSSSS 2222222222 AAA AAA CCC EEE SSS SSS 222 222 AAA AAA CCC EEE SSS 222 222 AAAAAAAAA CCC EEEEEE SSSS 222 222 AAA AAA CCC EEE SSS 222 222 AAA AAA CCC EEE SSS SSS 222 222 AAA AAA CCCCCC EEEEEEEE SSSSSS 2222222222 ************************************************************************* ******************************************************* * ACES2: Advanced Concepts in Electronic Structure II * ******************************************************* Department of Chemistry and Biochemistry Institut für Physikalische Chemie University of Texas at Austin Universität Mainz Austin, TX 48792, USA D-55099 Mainz, Germany Mainz-Austin-Budapest-Version 2005 ------------------------------------------------------------------- ACES2 Control Parameters ------------------------------------------------------------------- External Internal Value Units Name Name ------------------------------------------------------------------- PRINT IPRNT 0 *** CALCLEVEL ICLLVL CCSD [ 10] *** DERIV_LEV IDRLVL ZERO [ 0] *** CC_CONV ICCCNV 10D- 10 *** SCF_CONV ISCFCV 10D- 10 *** XFORM_TOL IXFTOL 10D- 11 *** CC_MAXCYC ICCCYC 50 cycles LINDEP_TOL ILINDP 8 *** RDO IRDOFM OFF [ 0] *** SCF_EXTRAPO IRPP ON [ 1] *** REFERENCE IREFNC RHF [ 0] *** CC_EXPORDER ICCEOR 5 *** TAMP_SUM IEVERY 5 *** NTOP_TAMP ITOPT2 15 *** CCORBOPT ICCORB OFF [ 0] x 0.01 SCF_MAXCYC ISCFCY 150 cycles OCCUPATION IOCCU ESTIMATED BY SCF PROPS IPROPS OFF [ 0] *** RELAX_DENS IRDENS OFF [ 0] *** SCF_EXPORDE IRPPOR 6 *** CC_EXTRAPOL ICCEXT DIIS [ 1] *** BRUECKNER IBRKNR OFF [ 0] *** XFIELD IXEFLD 0 x 10-6 YFIELD IYEFLD 0 x 10-6 ZFIELD IZEFLD 0 x 10-6 SAVE_INTS ISVINT OFF [ 0] *** DROPMO IDRPMO NONE CHARGE ICHRGE 0 *** MULTIPLICTY IMULTP 1 *** CPHF_CONVER ICPHFT 10D- 12 *** CPHF_MAXCYC ICPHFC 64 cycles INCORE INCORE OFF [ 0] *** MEMORY_SIZE IMEMSZ 40000000 words FILE_RECSIZ IFLREC 4096 words NON-HF INONHF OFF [ 0] *** ORBITALS IORBTP STANDARD [ 0] *** SCF_EXPSTAR IRPPLS 8 *** LOCK_ORBOCC ILOCOC OFF [ 0] *** HBAR IHBAR OFF [ 0] *** CACHE_RECS ICHREC 10 *** GUESS IGUESS MOREAD [ 0] *** JODA_PRINT IJPRNT 0 *** GEO_METHOD INR SINGLE_POINT [ 5] *** GEO_CONV ICONTL 5 H/bohr EIGENVECTOR IVEC 1 *** NEGEVAL IDIE ABORT [ 0] *** CURVILINEAR ICURVY OFF [ 0] *** SCALE_ON ISTCRT 0 *** GEO_MAXSTEP IMXSTP 300 millibohr VIBRATION IVIB FINDIF [ 3] *** EVAL_HESS IRECAL 0 # of cyc. INTEGRALS INTTYP VMOL [ 1] *** FD_STEPSIZE IDISFD 5 10-4 bohr POINTS IGRDFD 0 *** CONTRACTION ICNTYP GENERAL [ 1] *** SYMMETRY ISYM ON [ 0] *** BASIS IBASIS PVDZ [ 13] *** SPHERICAL IDFGHI ON [ 1] *** RESET_FLAGS IRESET OFF [ 0] *** PERT_ORB IPTORB STANDARD [ 0] *** GENBAS_1 IGNBS1 0 *** GENBAS_2 IGNBS2 0 *** GENBAS_3 IGNBS3 0 *** COORDINATES ICOORD INTERNAL [ 0] *** SYM_CHECK ISYMCK OVERRIDE [ 1] *** SCF_PRINT ISCFPR 0 *** ECP IECP OFF [ 0] *** RESTART_CC ICCRES OFF [ 0] *** TRANS_INV ITRAIN USE [ 0] *** HFSTABILITY ISTABL OFF [ 0] *** ROT_EVEC ROTVEC 0 *** BRUCK_CONV IBRTOL 10D- 4 *** UNITS IUNITS ANGSTROM [ 0] *** FD_USEGROUP IFDGRP FULL [ 0] *** FD_PROJECT IFDPRJ ON [ 0] *** FD_CALTYPE IFDCAL ENERONLY [ 1] *** VTRAN IVTRAN FULL/PARTIAL [ 0] *** HF2_FILE IHF2Fl USE [ 1] *** SUBGROUP ISUBGP DEFAULT [ 0] *** SUBGRPAXIS ISBXYZ X [ 0] *** EXCITE IEXCIT NONE [ 0] *** LINEQ_CONV IZTACN 10D- 10 cycles TREAT_PERT ITREAT SIMULTANEOUS [ 0] *** ESTATE_PROP IEXPRP OFF [ 0] *** GEO_MAXCYC IOPTCY 50 *** ABCDTYPE IABCDT STANDARD [ 0] *** AO_LADDERS IAOLAD SINGLEPASS [ 1] *** FOCK IFOCK AO [ 1] *** ESTATE_MAXC IEXMXC 20 *** ESTATE_CONV IEXTOL 10D- 5 *** DIRECT IDIRCT OFF [ 0] *** GAMMA_ABCD IGABCD STORE [ 0] *** LINEQ_TYPE ILTYPE DIIS [ 1] *** LINEQ_MAXCY ILMAXC 50 *** RESRAMAN IRESRM OFF [ 0] *** PSI IPSI OFF [ 0] *** GAMMA_ABCI IGABCI STORE [ 0] *** ESTATE_DIAG IEXDIG ITERATIVE [ 0] *** FC_FIELD IFINFC 0 x 10-6 SD_FIELD IFINSD 0 x 10-6 DIFF_TYPE IDIFTY RELAXED [ 0] *** LINEQ_EXPOR ILMAXD 5 *** FINITE_PERT IFIPER 0 x 10-6 ANHARMONIC IANHAR OFF [ 0] *** CC_PROGRAM ICCPRO VCC [ 0] *** OPEN-SHELL IOPEN SPIN-ORBITAL [ 0] *** UIJ_THRESHO IUIJTH 25 *** SCF_DAMPING IDAMP 0 x 10-3 PROP_INTEGR IINTYP INTERNAL [ 0] *** ANH_SYMMETR IANHSM NONABELIAN [ 0] *** ANH_ALGORIT IANALG STANDARD [ 0] *** EOM_NONIT EOMNON OFF [ 0] *** GEO_ALGORIT IGEALG STANDARD [ 0] *** ANH_DERIVAT IANDER SECOND [ 1] *** SPINROTATIO ISRCON OFF [ 0] *** CIS_CONV ICISTL 5 *** ANH_STEPSIZ ICUBST 50000 x 10-6 SPIN_FLIP ISPFLP OFF [ 0] *** GRID IGRID OFF [ 0] *** DBOC IDBOC OFF [ 0] *** EOMFOLLOW IEOMSR ENERGY [ 0] *** T3_EXTRAPOL IT3EXT OFF [ 0] *** ESTATE_LOCK IESLOC OFF [ 0] *** UNOS IUNOS OFF [ 0] *** FREQ_ALGORI IVIALG STANDARD [ 0] *** RELATIVIST IRELAT OFF [ 0] *** FROZEN_CORE IFROCO OFF [ 0] *** EXCITATION IEXCIT 0 *** MRCC_INPUT IMRCC ON [ 1] *** GIAO IGIAO OFF [ 1] *** ------------------------------------------------------------------- 4 entries found in Z-matrix Job Title : Calculation of second derivatives at RHF-CCSD level using finite differences of There are 4 unique internal coordinates. Of these, 0 will be optimized. User supplied Z-matrix: -------------------------------------------------------------------------------- SYMBOL BOND LENGTH ANGLE ANGLE DIHED ANGLE TO (ANGST) WRT (DEG) WRT (DEG) -------------------------------------------------------------------------------- O O 1 R1 H 1 R2 2 A H 2 R2 1 A 3 D *Initial values for internal coordinates* Name Value R1 1.452888 R2 0.968860 A 99.544309 D 116.673817 -------------------------------------------------------------------------------- 1 O 8 15.99491 2 O 8 15.99491 3 H 1 1.00783 4 H 1 1.00783 Rotational constants (in cm-1): 0.8513561975 0.8841090913 9.9898495110 Rotational constants (in MHz): 25523.0202833615 26504.9274741200 299488.1959528600 ******************************************************************************** The full molecular point group is C2 . The largest Abelian subgroup of the full molecular point group is C2 . The computational point group is C2 . ******************************************************************************** -------------------------------------------------------------------------------- Analysis of internal coordinates specified by Z-matrix -------------------------------------------------------------------------------- *The nuclear repulsion energy is 36.78434 a.u. *There are 4 degrees of freedom within the tot. symm. molecular subspace. *Z-matrix requests optimization of 0 coordinates. *The optimization is constrained. *The following 4 parameters can have non-zero derivatives within the totally symmetric subspace: D [ 6] A [ 3] R2 [ 2] R1 [ 1] *The following 0 parameters are to be optimized: *The following coordinates must be varied in an unconstrained optimization. D [ 6] A [ 3] R2 [ 2] R1 [ 1] -------------------------------------------------------------------------------- ---------------------------------------------------------------- Z-matrix Atomic Coordinates (in bohr) Symbol Number X Y Z ---------------------------------------------------------------- O 8 1.36793313 0.11526223 -0.05617832 O 8 -1.36793313 -0.11526223 -0.05617832 H 1 1.79947230 -1.39060408 0.89159063 H 1 -1.79947230 1.39060408 0.89159063 ---------------------------------------------------------------- Interatomic distance matrix (Angstroms) O O H H [ 1] [ 2] [ 3] [ 4] O [ 1] 0.00000 O [ 2] 1.45289 0.00000 H [ 3] 0.96886 1.87520 0.00000 H [ 4] 1.87520 0.96886 2.40688 0.00000 Rotational constants (in cm-1): 9.9898495110 0.8841090913 0.8513561975 Rotational constants (in MHz): 299488.1959528607 26504.9274741200 25523.0202833615 There are 38 basis functions. @GEOPT-W, Archive file not created for single-point calculation. in runit xjoda 0 GETMEM: Allocated 152 MB of memory in. @SYMCOR-I, Full point group is dangerous! Abelian subgroup will be used. @CHRTABLE-I, There are 2 unique irreducible representations. @CHRTABLE-I, There are 2 unique irreducible representations. @VIBINF-I, Symmetries species for nuclear motions: Irrep Label Total Vibrations Translations Rotations 1 A 6.00 4.00 1.00 1.00 2 B 6.00 2.00 2.00 2.00 Total number of calculations required : 23 Number of single-point energy calculations : 23 Number of energy gradient calculations : 0 @CHECKOUT-I, Total execution time : 0.0100 seconds. in runit xsymcor 0 One- and two-electron integrals over symmetry-adapted AOs are calculated. Spherical harmonics are used. Integrals less than 0.10E-13 are neglected. Nuclear repulsion energy : 36.7843363696 a.u. required memory for a1 array 4027556 words required memory for a2 array 2092120 words GETMEM: Allocated 30 MB of memory in. @MOLECU-I, One electron integrals required 0.02000 seconds. @TWOEL-I, 31002 integrals of symmetry type I I I I @TWOEL-I, 55925 integrals of symmetry type I J I J @TWOEL-I, 30812 integrals of symmetry type I I J J @TWOEL-I, Total number of 2-e integrals 117739. @MOLECU-I, Two electron integrals required 0.33000 seconds. @CHECKOUT-I, Total execution time : 0.3500 seconds. in runit xvmol 0 GETMEM: Allocated 152 MB of memory in. @CHECKOUT-I, Total execution time : 0.0100 seconds. in runit xvmol2ja 0 There are 38 functions in the AO basis. There are 2 irreducible representations. Irrep # of functions 1 19 2 19 Parameters for SCF calculation: SCF reference function: RHF Maximum number of iterations: 150 Full symmetry point group: C2 Computational point group: C2 Initial density matrix: MOREAD SCF convergence tolerance: 10**(-10) DIIS convergence acceleration: ON Latest start for DIIS: 8 DIIS order: 6 Memory information: 122531 words required. Fock matrices are constructed from AO integral file. GETMEM: Allocated 0 MB of memory in. Initialization and symmetry analysis required 0.000 seconds. @INITGES-I, Occupancies from core Hamiltonian: Alpha population by irrep: 5 4 Beta population by irrep: 5 4 -------------------------------------------------------------------- Iteration Total Energy Largest Density Difference -------------------------------------------------------------------- processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 0 36.7843363696 0.0000000000D+00 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 1 -139.4532595437 0.4618954088D+01 largest error matrix element: -0.1880030154D+01 norm of error vector: 0.7744492175D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 2 -142.7164985130 0.4337339395D+01 largest error matrix element: -0.1474180003D+01 norm of error vector: 0.6997770892D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 3 -148.1482727299 0.4219409323D+01 largest error matrix element: 0.1128210184D+01 norm of error vector: 0.4957551997D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 4 -149.9640413659 0.1628400452D+01 largest error matrix element: -0.7128667756D+00 norm of error vector: 0.2947142308D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 5 -150.5856235161 0.6890449670D+00 largest error matrix element: -0.3540918491D+00 norm of error vector: 0.1491992874D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 6 -150.7371441202 0.4265186404D+00 largest error matrix element: -0.1906035341D+00 norm of error vector: 0.7217999499D+00 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 7 -150.7731361154 0.1776332329D+00 largest error matrix element: 0.8503939610D-01 norm of error vector: 0.3451129938D+00 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 8 -150.7835874675 0.6634177747D-01 largest error matrix element: -0.8048205352D-03 norm of error vector: 0.4297647715D-02 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 9 -150.7835946035 0.1007755458D-02 largest error matrix element: 0.4572339365D-03 norm of error vector: 0.1469003840D-02 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 10 -150.7835956648 0.6654790077D-03 largest error matrix element: -0.1888357618D-03 norm of error vector: 0.4260800640D-03 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 11 -150.7835957664 0.2928756595D-03 largest error matrix element: -0.7486721013D-04 norm of error vector: 0.1603653685D-03 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 12 -150.7835957846 0.1569935198D-03 largest error matrix element: 0.1542139511D-04 norm of error vector: 0.4343835159D-04 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 13 -150.7835957857 0.3379194515D-04 largest error matrix element: 0.2731024990D-05 norm of error vector: 0.8586639066D-05 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 14 -150.7835957858 0.6705953068D-05 largest error matrix element: 0.4245573652D-06 norm of error vector: 0.1910786126D-05 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 15 -150.7835957858 0.4825435383D-06 largest error matrix element: 0.8995553715D-07 norm of error vector: 0.5363481938D-06 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 16 -150.7835957858 0.1842928009D-06 largest error matrix element: 0.1992648145D-07 norm of error vector: 0.8730627496D-07 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 17 -150.7835957858 0.2132626042D-07 largest error matrix element: 0.6059144608D-08 norm of error vector: 0.2968609382D-07 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 18 -150.7835957858 0.6414052844D-08 largest error matrix element: 0.2316354310D-08 norm of error vector: 0.9427902578D-08 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 19 -150.7835957858 0.3412681943D-08 largest error matrix element: 0.8467273425D-09 norm of error vector: 0.2220774467D-08 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 20 -150.7835957858 0.1299141024D-08 largest error matrix element: -0.3219047084D-09 norm of error vector: 0.7098715519D-09 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 21 -150.7835957858 0.4742400084D-09 largest error matrix element: 0.1376311734D-09 norm of error vector: 0.3094752016D-09 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 22 -150.7835957858 0.2664773263D-09 largest error matrix element: -0.3488692154D-10 norm of error vector: 0.9821245008D-10 current occupation vector 5 4 5 4 SCF has converged. processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. E(SCF)= -150.7835957858 0.7804575736D-10 Eigenvector printing suppressed. @PUTMOS-I, Writing converged MOs to NEWMOS. @PUTMOS-I, Symmetry 1 Full 4 Partial 3 @PUTMOS-I, Symmetry 2 Full 4 Partial 3 @PRJDEN-I, Analyzing reference function density. Trace of projected alpha density matrix = 1.000000000 Alpha part of wavefunction is symmetric. ORBITAL EIGENVALUES (ALPHA) (1H = 27.2116089 eV) MO # E(hartree) E(eV) FULLSYM COMPSYM ---- -------------------- -------------------- ------- --------- 1 1 -20.6243059619 -561.2205473953 A A (1) 2 20 -20.6240182540 -561.2127183996 B B (2) 3 2 -1.4678071434 -39.9413939084 A A (1) 4 21 -1.2066962554 -32.8361465480 B B (2) 5 22 -0.7036039475 -19.1461954296 B B (2) 6 3 -0.6994465088 -19.0330648344 A A (1) 7 4 -0.5989182614 -16.2975294841 A A (1) 8 5 -0.5120477344 -13.9336426786 A A (1) 9 23 -0.4749605185 -12.9244398656 B B (2) +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 10 6 0.1873837761 5.0990140257 A A (1) 11 24 0.1919299300 5.2227221888 B B (2) 12 25 0.3030016729 8.2451630160 B B (2) 13 26 0.8175528540 22.2469285061 B B (2) 14 7 0.8194691485 22.2990739641 A A (1) 15 27 1.1182881968 30.4304210334 B B (2) 16 8 1.1399135838 31.0188826067 A A (1) 17 9 1.1531968629 31.3803420023 A A (1) 18 28 1.2141526904 33.0390481407 B B (2) 19 29 1.2814068589 34.8691422699 B B (2) 20 10 1.3428038283 36.5398525866 A A (1) 21 30 1.4626348145 39.8006465150 B B (2) 22 11 1.5112245094 41.1228502909 A A (1) 23 31 1.6416430770 44.6717493418 B B (2) 24 12 1.6763438180 45.6160123359 A A (1) 25 13 1.9514039695 53.1008415974 A A (1) 26 32 2.0073831647 54.6241255636 B B (2) 27 14 2.4179963648 65.7975713672 A A (1) 28 33 2.4250779386 65.9902723856 B B (2) 29 15 2.7415503306 74.6019953389 A A (1) 30 16 2.7659087240 75.2648264148 A A (1) 31 34 2.8973349590 78.8411457193 B B (2) 32 17 3.2462818534 88.3365521313 A A (1) 33 35 3.2852266850 89.3963036566 B B (2) 34 36 3.4331017701 93.4202226361 B B (2) 35 18 3.5349316540 96.1911776105 A A (1) 36 37 3.8922450976 105.9142512870 B B (2) 37 19 3.9352333652 107.0840312118 A A (1) 38 38 4.2342748204 115.2214303310 B B (2) VSCF finished. @CHECKOUT-I, Total execution time : 0.1600 seconds. in runit xvscf 0 GETMEM: Allocated 152 MB of memory in. Full RHF integral transformation Transformation of IIII integrals : 1 pass through the AO integral file was required. 31002 AO integrals were read. 36290 MO integrals were written to HF2. Transformation of IIJJ integrals : 1 pass through the AO integral file was required. 30812 AO integrals were read. 36100 MO integrals were written to HF2. Transformation of IJIJ integrals : 1 pass through the AO integral file was required. 55925 AO integrals were read. 65341 MO integrals were written to HF2. Summary of active molecular orbitals: ------------------------------------------------------------------------ Index Eigenvalue Symmetry Index Eigenvalue Symmetry ------------------------------------------------------------------------ 1 -20.6243060 1 20 2.7659087 1 2 -1.4678071 1 21 3.2462819 1 3 -0.6994465 1 22 3.5349317 1 4 -0.5989183 1 23 3.9352334 1 5 -0.5120477 1 24 0.1919299 2 6 -20.6240183 2 25 0.3030017 2 7 -1.2066963 2 26 0.8175529 2 8 -0.7036039 2 27 1.1182882 2 9 -0.4749605 2 28 1.2141527 2 10 0.1873838 1 29 1.2814069 2 11 0.8194691 1 30 1.4626348 2 12 1.1399136 1 31 1.6416431 2 13 1.1531969 1 32 2.0073832 2 14 1.3428038 1 33 2.4250779 2 15 1.5112245 1 34 2.8973350 2 16 1.6763438 1 35 3.2852267 2 17 1.9514040 1 36 3.4331018 2 18 2.4179964 1 37 3.8922451 2 19 2.7415503 1 38 4.2342748 2 ------------------------------------------------------------------------ @CHECKOUT-I, Total execution time : 0.1200 seconds. in runit xvtran 0 GETMEM: Allocated 152 MB of memory in. Processing integrals for CCSD calculation. @GMOIAA-I, Processing MO integrals for spin case AA. @GMOIAA-I, Generation of integral list completed. TYPE NUMBER ---- -------- PPPP 47580 PPPH 56760 PPHH 17161 PHPH 9825 PHHH 5870 HHHH 535 TOTAL 137731 compressed abcd list will be used compressed abcd list will be used @FORMT2-I, Second-order MBPT correlation energies: ---------------------------------------------- E(SCF) = -150.783595785779 a.u. E2(AA) = -0.050040279813 a.u. E2(AB) = -0.291229732637 a.u. E2(TOT) = -0.391310292263 a.u. Total MBPT(2) energy = -151.174906078042 a.u. ---------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.04726 [ 3 3 25 25]-0.03410 [ 4 3 25 25]-0.02886 [ 3 4 25 25]-0.02886 [ 4 4 25 24] 0.02516 [ 4 4 24 25] 0.02516 [ 5 5 27 27]-0.02329 [ 9 9 12 12]-0.02119 [ 5 5 25 25]-0.02096 [ 5 4 27 25] 0.02074 [ 4 5 25 27] 0.02074 [ 9 4 12 25] 0.01876 [ 4 9 25 12] 0.01876 [ 9 3 12 25] 0.01767 [ 3 9 25 12] 0.01767 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.2794048691. ----------------------------------------------------------------------------- @CHECKOUT-I, Total execution time : 0.0700 seconds. in runit xintprc 0 GETMEM: Allocated 152 MB of memory in. CCSD energy will be calculated. Correlation energies computed from initial T amplitudes: Initial T amplitudes: Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.04726 [ 3 3 25 25]-0.03410 [ 4 3 25 25]-0.02886 [ 3 4 25 25]-0.02886 [ 4 4 25 24] 0.02516 [ 4 4 24 25] 0.02516 [ 5 5 27 27]-0.02329 [ 9 9 12 12]-0.02119 [ 5 5 25 25]-0.02096 [ 5 4 27 25] 0.02074 [ 4 5 25 27] 0.02074 [ 9 4 12 25] 0.01876 [ 4 9 25 12] 0.01876 [ 9 3 12 25] 0.01767 [ 3 9 25 12] 0.01767 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.2794048691. ----------------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0500403 a.u. The AB contribution to the correlation energy is: -0.2912297 a.u. The total correlation energy is -0.391310292263 a.u. W(mnij) AB contribution = 0.0557051487 a.u. W(abef) AB contribution = 0.0618821179 a.u. W(mbej) AB contribution = -0.1462872291 a.u. After 1 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0002053508 0.0093857449 8 24 T2 AA 0.0000026631 0.0040753557 9 4 25 12 T2 AB 0.0000010826-0.0042151906 5 5 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0446869 a.u. The AB contribution to the correlation energy is: -0.3035262 a.u. The total correlation energy is -0.392899974061 a.u. Convergence information after 1 iterations: Largest element of residual vector : 0.93857449E-02. Largest element of DIIS residual : 0.93857449E-02. W(mnij) AB contribution = 0.0623277877 a.u. W(abef) AB contribution = 0.0685780020 a.u. W(mbej) AB contribution = -0.1748544733 a.u. After 2 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000322143 0.0016146321 8 24 T2 AA 0.0000003378-0.0003135878 3 2 26 25 T2 AB 0.0000005302-0.0049362895 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0442897 a.u. The AB contribution to the correlation energy is: -0.3137456 a.u. The total correlation energy is -0.402325053526 a.u. Convergence information after 2 iterations: Largest element of residual vector : -0.49362895E-02. Largest element of DIIS residual : -0.49824123E-02. W(mnij) AB contribution = 0.0683773471 a.u. W(abef) AB contribution = 0.0753486404 a.u. W(mbej) AB contribution = -0.1951688529 a.u. After 3 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000263032 0.0019463302 8 24 T2 AA 0.0000002783 0.0004775084 9 4 25 12 T2 AB 0.0000001702-0.0012723729 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0437026 a.u. The AB contribution to the correlation energy is: -0.3161708 a.u. The total correlation energy is -0.403575886799 a.u. Convergence information after 3 iterations: Largest element of residual vector : 0.19463302E-02. Largest element of DIIS residual : 0.13788971E-02. W(mnij) AB contribution = 0.0709069423 a.u. W(abef) AB contribution = 0.0781371446 a.u. W(mbej) AB contribution = -0.2047667231 a.u. After 4 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000061046 0.0004491778 8 24 T2 AA 0.0000000460 0.0000694338 5 3 25 24 T2 AB 0.0000000460-0.0003132085 5 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0434396 a.u. The AB contribution to the correlation energy is: -0.3179689 a.u. The total correlation energy is -0.404848225114 a.u. Convergence information after 4 iterations: Largest element of residual vector : 0.44917784E-03. Largest element of DIIS residual : -0.25056015E-03. W(mnij) AB contribution = 0.0711743109 a.u. W(abef) AB contribution = 0.0784938324 a.u. W(mbej) AB contribution = -0.2059062101 a.u. After 5 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000035636-0.0002523377 8 25 T2 AA 0.0000000110 0.0000256910 5 4 25 24 T2 AB 0.0000000121 0.0000903685 4 5 24 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433902 a.u. The AB contribution to the correlation energy is: -0.3181366 a.u. The total correlation energy is -0.404916991202 a.u. Convergence information after 5 iterations: Largest element of residual vector : -0.25233770E-03. Largest element of DIIS residual : -0.19693786E-03. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01502 [ 4 14 ] 0.01034 [ 4 17 ]-0.00800 [ 3 13 ]-0.00761 [ 3 18 ] 0.00730 [ 4 12 ]-0.00729 [ 5 14 ] 0.00642 [ 3 10 ] 0.00611 [ 5 11 ] 0.00586 [ 9 24 ]-0.00584 [ 3 14 ] 0.00567 [ 2 10 ]-0.00517 [ 8 27 ] 0.00510 [ 7 25 ]-0.00495 [ 9 26 ] 0.00490 ----------------------------------------------------------------------------- Norm of T1AA vector ( 130 symmetry allowed elements): 0.0353404528. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05924 [ 3 3 25 25]-0.03876 [ 4 3 25 25]-0.03506 [ 3 4 25 25]-0.03506 [ 4 4 25 24] 0.03257 [ 4 4 24 25] 0.03257 [ 5 5 25 25]-0.03001 [ 5 5 27 27]-0.02439 [ 5 4 25 25]-0.02408 [ 4 5 25 25]-0.02408 [ 5 5 24 24]-0.02207 [ 4 4 24 24]-0.02199 [ 9 9 12 12]-0.02173 [ 5 4 24 25] 0.02029 [ 4 5 25 24] 0.02029 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.3135668896. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0712203427 a.u. W(abef) AB contribution = 0.0785637229 a.u. W(mbej) AB contribution = -0.2061142492 a.u. After 6 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000013163-0.0000945553 8 25 T2 AA 0.0000000044-0.0000071520 4 3 25 24 T2 AB 0.0000000046 0.0000358040 3 3 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433829 a.u. The AB contribution to the correlation energy is: -0.3181630 a.u. The total correlation energy is -0.404928771197 a.u. Convergence information after 6 iterations: Largest element of residual vector : -0.94555324E-04. Largest element of DIIS residual : -0.56154040E-04. W(mnij) AB contribution = 0.0711973482 a.u. W(abef) AB contribution = 0.0785417925 a.u. W(mbej) AB contribution = -0.2060390777 a.u. After 7 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000006281-0.0000486475 9 24 T2 AA 0.0000000022-0.0000045080 4 3 25 24 T2 AB 0.0000000016 0.0000126763 3 3 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433867 a.u. The AB contribution to the correlation energy is: -0.3181531 a.u. The total correlation energy is -0.404926579189 a.u. Convergence information after 7 iterations: Largest element of residual vector : -0.48647534E-04. Largest element of DIIS residual : 0.30490665E-04. W(mnij) AB contribution = 0.0711994652 a.u. W(abef) AB contribution = 0.0785441394 a.u. W(mbej) AB contribution = -0.2060420657 a.u. After 8 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000002529 0.0000238896 9 25 T2 AA 0.0000000007-0.0000018102 4 3 25 24 T2 AB 0.0000000007 0.0000047424 4 3 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433877 a.u. The AB contribution to the correlation energy is: -0.3181516 a.u. The total correlation energy is -0.404926934359 a.u. Convergence information after 8 iterations: Largest element of residual vector : 0.23889561E-04. Largest element of DIIS residual : 0.18504715E-04. W(mnij) AB contribution = 0.0711975561 a.u. W(abef) AB contribution = 0.0785412990 a.u. W(mbej) AB contribution = -0.2060336088 a.u. After 9 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000001365 0.0000127744 9 25 T2 AA 0.0000000003-0.0000004730 4 3 25 24 T2 AB 0.0000000003-0.0000034383 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433882 a.u. The AB contribution to the correlation energy is: -0.3181510 a.u. The total correlation energy is -0.404927413835 a.u. Convergence information after 9 iterations: Largest element of residual vector : 0.12774404E-04. Largest element of DIIS residual : 0.83898664E-05. W(mnij) AB contribution = 0.0711985807 a.u. W(abef) AB contribution = 0.0785424243 a.u. W(mbej) AB contribution = -0.2060368554 a.u. After 10 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000727 0.0000071263 9 25 T2 AA 0.0000000002 0.0000003639 5 3 25 24 T2 AB 0.0000000002-0.0000016192 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433881 a.u. The AB contribution to the correlation energy is: -0.3181513 a.u. The total correlation energy is -0.404927453803 a.u. Convergence information after 10 iterations: Largest element of residual vector : 0.71262782E-05. Largest element of DIIS residual : 0.28538154E-05. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01520 [ 4 14 ] 0.01034 [ 4 17 ]-0.00800 [ 3 13 ]-0.00760 [ 3 18 ] 0.00730 [ 4 12 ]-0.00729 [ 5 14 ] 0.00642 [ 9 24 ]-0.00615 [ 3 10 ] 0.00612 [ 5 11 ] 0.00586 [ 3 14 ] 0.00567 [ 2 10 ]-0.00514 [ 8 27 ] 0.00513 [ 7 25 ]-0.00497 [ 9 26 ] 0.00493 ----------------------------------------------------------------------------- Norm of T1AA vector ( 130 symmetry allowed elements): 0.0355091952. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05924 [ 3 3 25 25]-0.03867 [ 4 3 25 25]-0.03503 [ 3 4 25 25]-0.03503 [ 4 4 25 24] 0.03257 [ 4 4 24 25] 0.03257 [ 5 5 25 25]-0.03002 [ 5 5 27 27]-0.02438 [ 5 4 25 25]-0.02414 [ 4 5 25 25]-0.02414 [ 5 5 24 24]-0.02208 [ 4 4 24 24]-0.02199 [ 9 9 12 12]-0.02173 [ 5 4 24 25] 0.02034 [ 4 5 25 24] 0.02034 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.3135243017. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0711984624 a.u. W(abef) AB contribution = 0.0785422638 a.u. W(mbej) AB contribution = -0.2060364903 a.u. After 11 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000237 0.0000017461 9 25 T2 AA 0.0000000001 0.0000002204 5 3 25 24 T2 AB 0.0000000001-0.0000008980 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433881 a.u. The AB contribution to the correlation energy is: -0.3181514 a.u. The total correlation energy is -0.404927576102 a.u. Convergence information after 11 iterations: Largest element of residual vector : 0.17460759E-05. Largest element of DIIS residual : 0.80084528E-06. W(mnij) AB contribution = 0.0711985562 a.u. W(abef) AB contribution = 0.0785424652 a.u. W(mbej) AB contribution = -0.2060370872 a.u. After 12 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000070 0.0000005648 9 25 T2 AA 0.0000000000 0.0000000739 5 3 25 24 T2 AB 0.0000000000 0.0000001634 4 5 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433880 a.u. The AB contribution to the correlation energy is: -0.3181515 a.u. The total correlation energy is -0.404927547046 a.u. Convergence information after 12 iterations: Largest element of residual vector : 0.56475954E-06. Largest element of DIIS residual : -0.29222681E-06. W(mnij) AB contribution = 0.0711985145 a.u. W(abef) AB contribution = 0.0785424206 a.u. W(mbej) AB contribution = -0.2060369562 a.u. After 13 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000019-0.0000001292 4 10 T2 AA 0.0000000000-0.0000000210 9 4 25 12 T2 AB 0.0000000000-0.0000000941 5 5 24 24 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433880 a.u. The AB contribution to the correlation energy is: -0.3181515 a.u. The total correlation energy is -0.404927541384 a.u. Convergence information after 13 iterations: Largest element of residual vector : -0.12922103E-06. Largest element of DIIS residual : -0.83906019E-07. W(mnij) AB contribution = 0.0711984946 a.u. W(abef) AB contribution = 0.0785423986 a.u. W(mbej) AB contribution = -0.2060368813 a.u. After 14 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000010 0.0000000652 9 25 T2 AA 0.0000000000-0.0000000087 9 4 25 12 T2 AB 0.0000000000 0.0000000288 5 5 25 24 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433880 a.u. The AB contribution to the correlation energy is: -0.3181514 a.u. The total correlation energy is -0.404927535800 a.u. Convergence information after 14 iterations: Largest element of residual vector : 0.65242816E-07. Largest element of DIIS residual : 0.24572415E-07. W(mnij) AB contribution = 0.0711984856 a.u. W(abef) AB contribution = 0.0785423857 a.u. W(mbej) AB contribution = -0.2060368397 a.u. After 15 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000003 0.0000000214 9 25 T2 AA 0.0000000000 0.0000000016 8 4 25 10 T2 AB 0.0000000000-0.0000000081 5 5 24 24 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433880 a.u. The AB contribution to the correlation energy is: -0.3181514 a.u. The total correlation energy is -0.404927535200 a.u. Convergence information after 15 iterations: Largest element of residual vector : 0.21412468E-07. Largest element of DIIS residual : 0.16347254E-07. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01520 [ 4 14 ] 0.01034 [ 4 17 ]-0.00800 [ 3 13 ]-0.00760 [ 3 18 ] 0.00730 [ 4 12 ]-0.00729 [ 5 14 ] 0.00642 [ 9 24 ]-0.00615 [ 3 10 ] 0.00612 [ 5 11 ] 0.00586 [ 3 14 ] 0.00567 [ 2 10 ]-0.00514 [ 8 27 ] 0.00513 [ 7 25 ]-0.00497 [ 9 26 ] 0.00493 ----------------------------------------------------------------------------- Norm of T1AA vector ( 130 symmetry allowed elements): 0.0355090207. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05924 [ 3 3 25 25]-0.03867 [ 4 3 25 25]-0.03503 [ 3 4 25 25]-0.03503 [ 4 4 25 24] 0.03257 [ 4 4 24 25] 0.03257 [ 5 5 25 25]-0.03002 [ 5 5 27 27]-0.02438 [ 5 4 25 25]-0.02414 [ 4 5 25 25]-0.02414 [ 5 5 24 24]-0.02208 [ 4 4 24 24]-0.02199 [ 9 9 12 12]-0.02173 [ 5 4 24 25] 0.02034 [ 4 5 25 24] 0.02034 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.3135246338. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0711984853 a.u. W(abef) AB contribution = 0.0785423845 a.u. W(mbej) AB contribution = -0.2060368362 a.u. After 16 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000001 0.0000000095 9 25 T2 AA 0.0000000000-0.0000000008 5 4 25 24 T2 AB 0.0000000000-0.0000000030 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433881 a.u. The AB contribution to the correlation energy is: -0.3181514 a.u. The total correlation energy is -0.404927536197 a.u. Convergence information after 16 iterations: Largest element of residual vector : 0.94833761E-08. Largest element of DIIS residual : 0.67424667E-08. W(mnij) AB contribution = 0.0711984869 a.u. W(abef) AB contribution = 0.0785423865 a.u. W(mbej) AB contribution = -0.2060368422 a.u. After 17 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000001 0.0000000062 9 25 T2 AA 0.0000000000-0.0000000004 5 3 27 25 T2 AB 0.0000000000-0.0000000015 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433881 a.u. The AB contribution to the correlation energy is: -0.3181514 a.u. The total correlation energy is -0.404927536561 a.u. Convergence information after 17 iterations: Largest element of residual vector : 0.62478161E-08. Largest element of DIIS residual : 0.38640831E-08. W(mnij) AB contribution = 0.0711984877 a.u. W(abef) AB contribution = 0.0785423874 a.u. W(mbej) AB contribution = -0.2060368452 a.u. After 18 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000023 9 25 T2 AA 0.0000000000 0.0000000001 9 5 25 12 T2 AB 0.0000000000-0.0000000012 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433881 a.u. The AB contribution to the correlation energy is: -0.3181514 a.u. The total correlation energy is -0.404927537035 a.u. Convergence information after 18 iterations: Largest element of residual vector : 0.23199073E-08. Largest element of DIIS residual : 0.14345617E-08. W(mnij) AB contribution = 0.0711984880 a.u. W(abef) AB contribution = 0.0785423879 a.u. W(mbej) AB contribution = -0.2060368466 a.u. After 19 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000013 9 25 T2 AA 0.0000000000 0.0000000000 9 5 25 12 T2 AB 0.0000000000-0.0000000003 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433880 a.u. The AB contribution to the correlation energy is: -0.3181514 a.u. The total correlation energy is -0.404927537115 a.u. Convergence information after 19 iterations: Largest element of residual vector : 0.12795898E-08. Largest element of DIIS residual : 0.70431399E-09. W(mnij) AB contribution = 0.0711984881 a.u. W(abef) AB contribution = 0.0785423879 a.u. W(mbej) AB contribution = -0.2060368468 a.u. After 20 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000005 9 25 T2 AA 0.0000000000 0.0000000000 9 4 25 12 T2 AB 0.0000000000 0.0000000001 5 5 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433880 a.u. The AB contribution to the correlation energy is: -0.3181514 a.u. The total correlation energy is -0.404927537147 a.u. Convergence information after 20 iterations: Largest element of residual vector : 0.46989458E-09. Largest element of DIIS residual : -0.32242415E-09. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01520 [ 4 14 ] 0.01034 [ 4 17 ]-0.00800 [ 3 13 ]-0.00760 [ 3 18 ] 0.00730 [ 4 12 ]-0.00729 [ 5 14 ] 0.00642 [ 9 24 ]-0.00615 [ 3 10 ] 0.00612 [ 5 11 ] 0.00586 [ 3 14 ] 0.00567 [ 2 10 ]-0.00514 [ 8 27 ] 0.00513 [ 7 25 ]-0.00497 [ 9 26 ] 0.00493 ----------------------------------------------------------------------------- Norm of T1AA vector ( 130 symmetry allowed elements): 0.0355090333. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05924 [ 3 3 25 25]-0.03867 [ 4 3 25 25]-0.03503 [ 3 4 25 25]-0.03503 [ 4 4 25 24] 0.03257 [ 4 4 24 25] 0.03257 [ 5 5 25 25]-0.03002 [ 5 5 27 27]-0.02438 [ 5 4 25 25]-0.02414 [ 4 5 25 25]-0.02414 [ 5 5 24 24]-0.02208 [ 4 4 24 24]-0.02199 [ 9 9 12 12]-0.02173 [ 5 4 24 25] 0.02034 [ 4 5 25 24] 0.02034 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.3135246411. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0711984880 a.u. W(abef) AB contribution = 0.0785423879 a.u. W(mbej) AB contribution = -0.2060368467 a.u. After 21 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000002 9 25 T2 AA 0.0000000000 0.0000000000 4 3 25 24 T2 AB 0.0000000000 0.0000000001 5 5 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433880 a.u. The AB contribution to the correlation energy is: -0.3181514 a.u. The total correlation energy is -0.404927537132 a.u. Convergence information after 21 iterations: Largest element of residual vector : 0.20058532E-09. Largest element of DIIS residual : -0.75446618E-10. W(mnij) AB contribution = 0.0711984880 a.u. W(abef) AB contribution = 0.0785423878 a.u. W(mbej) AB contribution = -0.2060368465 a.u. After 22 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000-0.0000000001 9 24 T2 AA 0.0000000000 0.0000000000 4 3 25 24 T2 AB 0.0000000000 0.0000000000 5 5 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433880 a.u. The AB contribution to the correlation energy is: -0.3181514 a.u. The total correlation energy is -0.404927537118 a.u. Convergence information after 22 iterations: Largest element of residual vector : -0.51783544E-10. Largest element of DIIS residual : -0.24023114E-10. Amplitude equations converged in 22iterations. The AA contribution to the correlation energy is: -0.0433880 a.u. The AB contribution to the correlation energy is: -0.3181514 a.u. The total correlation energy is -0.404927537112 a.u. The CC iterations have converged. Summary of iterative solution of CC equations ----------------------------------------------------------- Correlation Total Iteration Energy Energy ----------------------------------------------------------- 0 -0.391310292263 -151.174906078042 DIIS 1 -0.392899974061 -151.176495759840 DIIS 2 -0.402325053526 -151.185920839305 DIIS 3 -0.403575886799 -151.187171672578 DIIS 4 -0.404848225114 -151.188444010892 DIIS 5 -0.404916991202 -151.188512776981 DIIS 6 -0.404928771197 -151.188524556976 DIIS 7 -0.404926579189 -151.188522364968 DIIS 8 -0.404926934359 -151.188522720138 DIIS 9 -0.404927413835 -151.188523199614 DIIS 10 -0.404927453803 -151.188523239582 DIIS 11 -0.404927576102 -151.188523361880 DIIS 12 -0.404927547046 -151.188523332825 DIIS 13 -0.404927541384 -151.188523327163 DIIS 14 -0.404927535800 -151.188523321579 DIIS 15 -0.404927535200 -151.188523320978 DIIS 16 -0.404927536197 -151.188523321976 DIIS 17 -0.404927536561 -151.188523322340 DIIS 18 -0.404927537035 -151.188523322814 DIIS 19 -0.404927537115 -151.188523322894 DIIS 20 -0.404927537147 -151.188523322925 DIIS 21 -0.404927537132 -151.188523322910 DIIS 22 -0.404927537112 -151.188523322891 DIIS ----------------------------------------------------------- A miracle has come to pass. The CC iterations have converged. @CHECKOUT-I, Total execution time : 2.8100 seconds. in runit xvcc 0 GETMEM: Allocated 152 MB of memory in. @SYMCOR-I, Full point group is dangerous! Abelian subgroup will be used. there are 1 more gradients @CHECKOUT-I, Total execution time : 0.0100 seconds. in runit xsymcor 0 1 O 8 15.99491 2 O 8 15.99491 3 H 1 1.00783 4 H 1 1.00783 Rotational constants (in cm-1): 0.8512627701 0.8840083373 9.9898495187 Rotational constants (in MHz): 25520.2193992975 26501.9069474926 299488.1961840988 ******************************************************************************** The full molecular point group is C2 . The largest Abelian subgroup of the full molecular point group is C2 . The computational point group is C2 . ******************************************************************************** There are 38 basis functions. @GEOPT-W, Archive file not created for single-point calculation. in runit xjoda 0 One- and two-electron integrals over symmetry-adapted AOs are calculated. Spherical harmonics are used. Integrals less than 0.10E-13 are neglected. Nuclear repulsion energy : 36.7828349081 a.u. required memory for a1 array 4027556 words required memory for a2 array 2092120 words GETMEM: Allocated 30 MB of memory in. @MOLECU-I, One electron integrals required 0.01000 seconds. @TWOEL-I, 31002 integrals of symmetry type I I I I @TWOEL-I, 55925 integrals of symmetry type I J I J @TWOEL-I, 30812 integrals of symmetry type I I J J @TWOEL-I, Total number of 2-e integrals 117739. @MOLECU-I, Two electron integrals required 0.34000 seconds. @CHECKOUT-I, Total execution time : 0.3600 seconds. in runit xvmol 0 GETMEM: Allocated 152 MB of memory in. @CHECKOUT-I, Total execution time : 0.0100 seconds. in runit xvmol2ja 0 There are 38 functions in the AO basis. There are 2 irreducible representations. Irrep # of functions 1 19 2 19 Parameters for SCF calculation: SCF reference function: RHF Maximum number of iterations: 150 Full symmetry point group: C2 Computational point group: C2 Initial density matrix: MOREAD SCF convergence tolerance: 10**(-10) DIIS convergence acceleration: ON Latest start for DIIS: 8 DIIS order: 6 Memory information: 122531 words required. Fock matrices are constructed from AO integral file. GETMEM: Allocated 0 MB of memory in. Initialization and symmetry analysis required 0.000 seconds. @INITGES-I, Occupancies from core Hamiltonian: Alpha population by irrep: 5 4 Beta population by irrep: 5 4 -------------------------------------------------------------------- Iteration Total Energy Largest Density Difference -------------------------------------------------------------------- processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 0 36.7828349081 0.0000000000D+00 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 1 -139.4535063707 0.4618985320D+01 largest error matrix element: 0.1880043376D+01 norm of error vector: 0.7744450705D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 2 -142.7171292890 0.4337365775D+01 largest error matrix element: 0.1474133795D+01 norm of error vector: 0.6997426136D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 3 -148.1485351039 0.4219359495D+01 largest error matrix element: -0.1128246346D+01 norm of error vector: 0.4957329196D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 4 -149.9642786346 0.1628270758D+01 largest error matrix element: 0.7128083514D+00 norm of error vector: 0.2946745443D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 5 -150.5856973696 0.6889660069D+00 largest error matrix element: 0.3540447192D+00 norm of error vector: 0.1491700769D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 6 -150.7371613549 0.4264279826D+00 largest error matrix element: 0.1905612896D+00 norm of error vector: 0.7216243319D+00 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 7 -150.7731364526 0.1775949980D+00 largest error matrix element: -0.8501969157D-01 norm of error vector: 0.3450158961D+00 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 8 -150.7835819067 0.6632280997D-01 largest error matrix element: 0.8030608264D-03 norm of error vector: 0.4294217304D-02 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 9 -150.7835890283 0.1006698477D-02 largest error matrix element: -0.4563090679D-03 norm of error vector: 0.1467182069D-02 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 10 -150.7835900867 0.6639625918D-03 largest error matrix element: 0.1885366738D-03 norm of error vector: 0.4254954287D-03 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 11 -150.7835901879 0.2923488024D-03 largest error matrix element: -0.7478964380D-04 norm of error vector: 0.1601764830D-03 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 12 -150.7835902061 0.1568004447D-03 largest error matrix element: -0.1542776174D-04 norm of error vector: 0.4342029864D-04 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 13 -150.7835902073 0.3381148870D-04 largest error matrix element: 0.2732312511D-05 norm of error vector: 0.8585853466D-05 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 14 -150.7835902073 0.6709882599D-05 largest error matrix element: -0.4245910356D-06 norm of error vector: 0.1910832800D-05 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 15 -150.7835902073 0.4825167875D-06 largest error matrix element: 0.8988154943D-07 norm of error vector: 0.5361044210D-06 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 16 -150.7835902073 0.1841471877D-06 largest error matrix element: -0.1991247655D-07 norm of error vector: 0.8720630620D-07 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 17 -150.7835902073 0.2131208063D-07 largest error matrix element: 0.6064348611D-08 norm of error vector: 0.2966050008D-07 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 18 -150.7835902073 0.6409372588D-08 largest error matrix element: 0.2307739315D-08 norm of error vector: 0.9411884924D-08 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 19 -150.7835902073 0.3397430212D-08 largest error matrix element: 0.8442336798D-09 norm of error vector: 0.2214951414D-08 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 20 -150.7835902073 0.1293732871D-08 largest error matrix element: 0.3215029999D-09 norm of error vector: 0.7088082837D-09 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 21 -150.7835902073 0.4734198866D-09 largest error matrix element: 0.1375267174D-09 norm of error vector: 0.3091140189D-09 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 22 -150.7835902073 0.2663062201D-09 largest error matrix element: -0.3485053938D-10 norm of error vector: 0.9813521535D-10 current occupation vector 5 4 5 4 SCF has converged. processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. E(SCF)= -150.7835902073 0.7800481788D-10 Eigenvector printing suppressed. @PUTMOS-I, Writing converged MOs to NEWMOS. @PUTMOS-I, Symmetry 1 Full 4 Partial 3 @PUTMOS-I, Symmetry 2 Full 4 Partial 3 @PUTMOS-I, NEWMOS already exists and will be deleted. @PRJDEN-I, Analyzing reference function density. Trace of projected alpha density matrix = 1.000000000 Alpha part of wavefunction is symmetric. ORBITAL EIGENVALUES (ALPHA) (1H = 27.2116089 eV) MO # E(hartree) E(eV) FULLSYM COMPSYM ---- -------------------- -------------------- ------- --------- 1 1 -20.6243152286 -561.2207995561 A A (1) 2 20 -20.6240275914 -561.2129724868 B B (2) 3 2 -1.4677715899 -39.9404264396 A A (1) 4 21 -1.2067194533 -32.8367777991 B B (2) 5 22 -0.7035962601 -19.1459862439 B B (2) 6 3 -0.6994292565 -19.0325953707 A A (1) 7 4 -0.5988957175 -16.2969160274 A A (1) 8 5 -0.5120595822 -13.9339650763 A A (1) 9 23 -0.4749784496 -12.9249278013 B B (2) +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 10 6 0.1873839150 5.0990178057 A A (1) 11 24 0.1919161221 5.2223464532 B B (2) 12 25 0.3029443204 8.2436023600 B B (2) 13 26 0.8175613644 22.2471600880 B B (2) 14 7 0.8194753851 22.2992436706 A A (1) 15 27 1.1182846679 30.4303250058 B B (2) 16 8 1.1399008420 31.0185358824 A A (1) 17 9 1.1532094913 31.3806856427 A A (1) 18 28 1.2141519149 33.0390270372 B B (2) 19 29 1.2814020835 34.8690123215 B B (2) 20 10 1.3428215946 36.5403360371 A A (1) 21 30 1.4626386117 39.8007498436 B B (2) 22 11 1.5112281390 41.1229490560 A A (1) 23 31 1.6416335269 44.6714894681 B B (2) 24 12 1.6763346659 45.6157632919 A A (1) 25 13 1.9513887352 53.1004270491 A A (1) 26 32 2.0073692407 54.6237466684 B B (2) 27 14 2.4179935468 65.7974946849 A A (1) 28 33 2.4250949883 65.9907363341 B B (2) 29 15 2.7415711886 74.6025629188 A A (1) 30 16 2.7658684189 75.2637296473 A A (1) 31 34 2.8973976455 78.8428515196 B B (2) 32 17 3.2463090051 88.3372909734 A A (1) 33 35 3.2852264197 89.3962964359 B B (2) 34 36 3.4329918403 93.4172312692 B B (2) 35 18 3.5348375370 96.1886165363 A A (1) 36 37 3.8922193702 105.9135512039 B B (2) 37 19 3.9352517553 107.0845316372 A A (1) 38 38 4.2341951385 115.2192620596 B B (2) VSCF finished. @CHECKOUT-I, Total execution time : 0.1600 seconds. in runit xvscf 0 GETMEM: Allocated 152 MB of memory in. Full RHF integral transformation Transformation of IIII integrals : 1 pass through the AO integral file was required. 31002 AO integrals were read. 36290 MO integrals were written to HF2. Transformation of IIJJ integrals : 1 pass through the AO integral file was required. 30812 AO integrals were read. 36100 MO integrals were written to HF2. Transformation of IJIJ integrals : 1 pass through the AO integral file was required. 55925 AO integrals were read. 65341 MO integrals were written to HF2. Summary of active molecular orbitals: ------------------------------------------------------------------------ Index Eigenvalue Symmetry Index Eigenvalue Symmetry ------------------------------------------------------------------------ 1 -20.6243152 1 20 2.7658684 1 2 -1.4677716 1 21 3.2463090 1 3 -0.6994293 1 22 3.5348375 1 4 -0.5988957 1 23 3.9352518 1 5 -0.5120596 1 24 0.1919161 2 6 -20.6240276 2 25 0.3029443 2 7 -1.2067195 2 26 0.8175614 2 8 -0.7035963 2 27 1.1182847 2 9 -0.4749784 2 28 1.2141519 2 10 0.1873839 1 29 1.2814021 2 11 0.8194754 1 30 1.4626386 2 12 1.1399008 1 31 1.6416335 2 13 1.1532095 1 32 2.0073692 2 14 1.3428216 1 33 2.4250950 2 15 1.5112281 1 34 2.8973976 2 16 1.6763347 1 35 3.2852264 2 17 1.9513887 1 36 3.4329918 2 18 2.4179935 1 37 3.8922194 2 19 2.7415712 1 38 4.2341951 2 ------------------------------------------------------------------------ @CHECKOUT-I, Total execution time : 0.1300 seconds. in runit xvtran 0 GETMEM: Allocated 152 MB of memory in. Processing integrals for CCSD calculation. @GMOIAA-I, Processing MO integrals for spin case AA. @GMOIAA-I, Generation of integral list completed. TYPE NUMBER ---- -------- PPPP 47580 PPPH 56760 PPHH 17161 PHPH 9825 PHHH 5870 HHHH 535 TOTAL 137731 compressed abcd list will be used compressed abcd list will be used @FORMT2-I, Second-order MBPT correlation energies: ---------------------------------------------- E(SCF) = -150.783590207324 a.u. E2(AA) = -0.050040605728 a.u. E2(AB) = -0.291234807372 a.u. E2(TOT) = -0.391316018829 a.u. Total MBPT(2) energy = -151.174906226153 a.u. ---------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.04725 [ 3 3 25 25]-0.03410 [ 4 3 25 25]-0.02886 [ 3 4 25 25]-0.02886 [ 4 4 25 24] 0.02517 [ 4 4 24 25] 0.02517 [ 5 5 27 27]-0.02329 [ 9 9 12 12]-0.02120 [ 5 5 25 25]-0.02096 [ 5 4 27 25] 0.02074 [ 4 5 25 27] 0.02074 [ 9 4 12 25] 0.01877 [ 4 9 25 12] 0.01877 [ 9 3 12 25] 0.01767 [ 3 9 25 12] 0.01767 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.2794140530. ----------------------------------------------------------------------------- @CHECKOUT-I, Total execution time : 0.0600 seconds. in runit xintprc 0 GETMEM: Allocated 152 MB of memory in. CCSD energy will be calculated. Correlation energies computed from initial T amplitudes: Initial T amplitudes: Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.04725 [ 3 3 25 25]-0.03410 [ 4 3 25 25]-0.02886 [ 3 4 25 25]-0.02886 [ 4 4 25 24] 0.02517 [ 4 4 24 25] 0.02517 [ 5 5 27 27]-0.02329 [ 9 9 12 12]-0.02120 [ 5 5 25 25]-0.02096 [ 5 4 27 25] 0.02074 [ 4 5 25 27] 0.02074 [ 9 4 12 25] 0.01877 [ 4 9 25 12] 0.01877 [ 9 3 12 25] 0.01767 [ 3 9 25 12] 0.01767 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.2794140530. ----------------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0500406 a.u. The AB contribution to the correlation energy is: -0.2912348 a.u. The total correlation energy is -0.391316018829 a.u. W(mnij) AB contribution = 0.0557076086 a.u. W(abef) AB contribution = 0.0618856825 a.u. W(mbej) AB contribution = -0.1462946163 a.u. After 1 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0002053789 0.0093872608 8 24 T2 AA 0.0000026634 0.0040770124 9 4 25 12 T2 AB 0.0000010827-0.0042147670 5 5 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0446867 a.u. The AB contribution to the correlation energy is: -0.3035304 a.u. The total correlation energy is -0.392903783269 a.u. Convergence information after 1 iterations: Largest element of residual vector : 0.93872608E-02. Largest element of DIIS residual : 0.93872608E-02. W(mnij) AB contribution = 0.0623302054 a.u. W(abef) AB contribution = 0.0685813107 a.u. W(mbej) AB contribution = -0.1748626964 a.u. After 2 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000322166 0.0016149584 8 24 T2 AA 0.0000003379-0.0003135220 3 2 26 25 T2 AB 0.0000005303-0.0049368233 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0442897 a.u. The AB contribution to the correlation energy is: -0.3137510 a.u. The total correlation energy is -0.402330357688 a.u. Convergence information after 2 iterations: Largest element of residual vector : -0.49368233E-02. Largest element of DIIS residual : -0.49829694E-02. W(mnij) AB contribution = 0.0683804105 a.u. W(abef) AB contribution = 0.0753528762 a.u. W(mbej) AB contribution = -0.1951795067 a.u. After 3 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000263081 0.0019469805 8 24 T2 AA 0.0000002783 0.0004777125 9 4 25 12 T2 AB 0.0000001703-0.0012726790 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0437024 a.u. The AB contribution to the correlation energy is: -0.3161763 a.u. The total correlation energy is -0.403581055268 a.u. Convergence information after 3 iterations: Largest element of residual vector : 0.19469805E-02. Largest element of DIIS residual : 0.13794435E-02. W(mnij) AB contribution = 0.0709108588 a.u. W(abef) AB contribution = 0.0781424006 a.u. W(mbej) AB contribution = -0.2047807603 a.u. After 4 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000061057 0.0004494010 8 24 T2 AA 0.0000000460 0.0000694468 5 3 25 24 T2 AB 0.0000000460-0.0003132515 5 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0434394 a.u. The AB contribution to the correlation energy is: -0.3179749 a.u. The total correlation energy is -0.404853774905 a.u. Convergence information after 4 iterations: Largest element of residual vector : 0.44940099E-03. Largest element of DIIS residual : -0.25063203E-03. W(mnij) AB contribution = 0.0711783217 a.u. W(abef) AB contribution = 0.0784992367 a.u. W(mbej) AB contribution = -0.2059207112 a.u. After 5 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000035644-0.0002524085 8 25 T2 AA 0.0000000110 0.0000257011 5 4 25 24 T2 AB 0.0000000121 0.0000904172 5 4 25 24 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433899 a.u. The AB contribution to the correlation energy is: -0.3181427 a.u. The total correlation energy is -0.404922560629 a.u. Convergence information after 5 iterations: Largest element of residual vector : -0.25240852E-03. Largest element of DIIS residual : -0.19701451E-03. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01503 [ 4 14 ] 0.01035 [ 4 17 ]-0.00801 [ 3 13 ]-0.00761 [ 3 18 ] 0.00730 [ 4 12 ]-0.00729 [ 5 14 ] 0.00642 [ 3 10 ] 0.00611 [ 5 11 ] 0.00585 [ 9 24 ]-0.00584 [ 3 14 ] 0.00567 [ 2 10 ]-0.00517 [ 8 27 ] 0.00510 [ 7 25 ]-0.00495 [ 9 26 ] 0.00490 ----------------------------------------------------------------------------- Norm of T1AA vector ( 130 symmetry allowed elements): 0.0353452090. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05924 [ 3 3 25 25]-0.03875 [ 4 3 25 25]-0.03506 [ 3 4 25 25]-0.03506 [ 4 4 25 24] 0.03259 [ 4 4 24 25] 0.03259 [ 5 5 25 25]-0.03000 [ 5 5 27 27]-0.02439 [ 5 4 25 25]-0.02409 [ 4 5 25 25]-0.02409 [ 5 5 24 24]-0.02209 [ 4 4 24 24]-0.02201 [ 9 9 12 12]-0.02175 [ 5 4 24 25] 0.02031 [ 4 5 25 24] 0.02031 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.3135799137. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0712243779 a.u. W(abef) AB contribution = 0.0785691669 a.u. W(mbej) AB contribution = -0.2061288717 a.u. After 6 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000013167-0.0000945949 8 25 T2 AA 0.0000000044-0.0000071469 4 3 25 24 T2 AB 0.0000000046 0.0000358153 3 3 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433827 a.u. The AB contribution to the correlation energy is: -0.3181690 a.u. The total correlation energy is -0.404934344984 a.u. Convergence information after 6 iterations: Largest element of residual vector : -0.94594895E-04. Largest element of DIIS residual : -0.56199200E-04. W(mnij) AB contribution = 0.0712013746 a.u. W(abef) AB contribution = 0.0785472278 a.u. W(mbej) AB contribution = -0.2060536722 a.u. After 7 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000006283-0.0000486378 9 24 T2 AA 0.0000000022-0.0000045111 4 3 25 24 T2 AB 0.0000000016 0.0000126787 3 3 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433865 a.u. The AB contribution to the correlation energy is: -0.3181591 a.u. The total correlation energy is -0.404932152431 a.u. Convergence information after 7 iterations: Largest element of residual vector : -0.48637811E-04. Largest element of DIIS residual : 0.30502211E-04. W(mnij) AB contribution = 0.0712034951 a.u. W(abef) AB contribution = 0.0785495780 a.u. W(mbej) AB contribution = -0.2060566694 a.u. After 8 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000002530 0.0000238888 9 25 T2 AA 0.0000000007-0.0000018094 4 3 25 24 T2 AB 0.0000000007 0.0000047446 4 3 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433874 a.u. The AB contribution to the correlation energy is: -0.3181577 a.u. The total correlation energy is -0.404932508330 a.u. Convergence information after 8 iterations: Largest element of residual vector : 0.23888766E-04. Largest element of DIIS residual : 0.18502612E-04. W(mnij) AB contribution = 0.0712015850 a.u. W(abef) AB contribution = 0.0785467359 a.u. W(mbej) AB contribution = -0.2060482079 a.u. After 9 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000001366 0.0000127781 9 25 T2 AA 0.0000000003-0.0000004734 4 3 25 24 T2 AB 0.0000000003-0.0000034376 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433880 a.u. The AB contribution to the correlation energy is: -0.3181570 a.u. The total correlation energy is -0.404932988139 a.u. Convergence information after 9 iterations: Largest element of residual vector : 0.12778066E-04. Largest element of DIIS residual : 0.83935614E-05. W(mnij) AB contribution = 0.0712026099 a.u. W(abef) AB contribution = 0.0785478616 a.u. W(mbej) AB contribution = -0.2060514558 a.u. After 10 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000727 0.0000071287 9 25 T2 AA 0.0000000002 0.0000003640 5 3 25 24 T2 AB 0.0000000002-0.0000016197 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433879 a.u. The AB contribution to the correlation energy is: -0.3181573 a.u. The total correlation energy is -0.404933028011 a.u. Convergence information after 10 iterations: Largest element of residual vector : 0.71286956E-05. Largest element of DIIS residual : 0.28550404E-05. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01521 [ 4 14 ] 0.01034 [ 4 17 ]-0.00800 [ 3 13 ]-0.00760 [ 3 18 ] 0.00730 [ 4 12 ]-0.00729 [ 5 14 ] 0.00642 [ 9 24 ]-0.00614 [ 3 10 ] 0.00612 [ 5 11 ] 0.00586 [ 3 14 ] 0.00567 [ 2 10 ]-0.00515 [ 8 27 ] 0.00513 [ 7 25 ]-0.00498 [ 9 26 ] 0.00493 ----------------------------------------------------------------------------- Norm of T1AA vector ( 130 symmetry allowed elements): 0.0355139961. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05924 [ 3 3 25 25]-0.03866 [ 4 3 25 25]-0.03503 [ 3 4 25 25]-0.03503 [ 4 4 25 24] 0.03259 [ 4 4 24 25] 0.03259 [ 5 5 25 25]-0.03002 [ 5 5 27 27]-0.02439 [ 5 4 25 25]-0.02415 [ 4 5 25 25]-0.02415 [ 5 5 24 24]-0.02210 [ 4 4 24 24]-0.02201 [ 9 9 12 12]-0.02174 [ 5 4 24 25] 0.02035 [ 4 5 25 24] 0.02035 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.3135373143. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0712024913 a.u. W(abef) AB contribution = 0.0785477008 a.u. W(mbej) AB contribution = -0.2060510896 a.u. After 11 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000237 0.0000017470 9 25 T2 AA 0.0000000001 0.0000002205 5 3 25 24 T2 AB 0.0000000001-0.0000008985 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433879 a.u. The AB contribution to the correlation energy is: -0.3181574 a.u. The total correlation energy is -0.404933150300 a.u. Convergence information after 11 iterations: Largest element of residual vector : 0.17470468E-05. Largest element of DIIS residual : 0.80139937E-06. W(mnij) AB contribution = 0.0712025850 a.u. W(abef) AB contribution = 0.0785479023 a.u. W(mbej) AB contribution = -0.2060516866 a.u. After 12 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000070 0.0000005651 9 25 T2 AA 0.0000000000 0.0000000739 5 3 25 24 T2 AB 0.0000000000 0.0000001636 5 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433878 a.u. The AB contribution to the correlation energy is: -0.3181575 a.u. The total correlation energy is -0.404933121218 a.u. Convergence information after 12 iterations: Largest element of residual vector : 0.56506316E-06. Largest element of DIIS residual : -0.29260519E-06. W(mnij) AB contribution = 0.0712025433 a.u. W(abef) AB contribution = 0.0785478577 a.u. W(mbej) AB contribution = -0.2060515554 a.u. After 13 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000019-0.0000001292 4 10 T2 AA 0.0000000000-0.0000000210 9 4 25 12 T2 AB 0.0000000000-0.0000000942 5 5 24 24 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433878 a.u. The AB contribution to the correlation energy is: -0.3181575 a.u. The total correlation energy is -0.404933115539 a.u. Convergence information after 13 iterations: Largest element of residual vector : -0.12917259E-06. Largest element of DIIS residual : -0.83957361E-07. W(mnij) AB contribution = 0.0712025234 a.u. W(abef) AB contribution = 0.0785478356 a.u. W(mbej) AB contribution = -0.2060514804 a.u. After 14 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000010 0.0000000652 9 25 T2 AA 0.0000000000-0.0000000087 9 4 25 12 T2 AB 0.0000000000 0.0000000288 5 5 25 24 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433878 a.u. The AB contribution to the correlation energy is: -0.3181575 a.u. The total correlation energy is -0.404933109950 a.u. Convergence information after 14 iterations: Largest element of residual vector : 0.65233367E-07. Largest element of DIIS residual : 0.24597553E-07. W(mnij) AB contribution = 0.0712025144 a.u. W(abef) AB contribution = 0.0785478226 a.u. W(mbej) AB contribution = -0.2060514388 a.u. After 15 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000003 0.0000000214 9 25 T2 AA 0.0000000000 0.0000000016 8 4 25 10 T2 AB 0.0000000000-0.0000000081 5 5 24 24 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433878 a.u. The AB contribution to the correlation energy is: -0.3181575 a.u. The total correlation energy is -0.404933109348 a.u. Convergence information after 15 iterations: Largest element of residual vector : 0.21395152E-07. Largest element of DIIS residual : 0.16334425E-07. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01521 [ 4 14 ] 0.01034 [ 4 17 ]-0.00800 [ 3 13 ]-0.00760 [ 3 18 ] 0.00730 [ 4 12 ]-0.00729 [ 5 14 ] 0.00642 [ 9 24 ]-0.00615 [ 3 10 ] 0.00612 [ 5 11 ] 0.00586 [ 3 14 ] 0.00567 [ 2 10 ]-0.00515 [ 8 27 ] 0.00513 [ 7 25 ]-0.00498 [ 9 26 ] 0.00493 ----------------------------------------------------------------------------- Norm of T1AA vector ( 130 symmetry allowed elements): 0.0355138218. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05924 [ 3 3 25 25]-0.03866 [ 4 3 25 25]-0.03503 [ 3 4 25 25]-0.03503 [ 4 4 25 24] 0.03259 [ 4 4 24 25] 0.03259 [ 5 5 25 25]-0.03002 [ 5 5 27 27]-0.02439 [ 5 4 25 25]-0.02414 [ 4 5 25 25]-0.02414 [ 5 5 24 24]-0.02210 [ 4 4 24 24]-0.02202 [ 9 9 12 12]-0.02174 [ 5 4 24 25] 0.02035 [ 4 5 25 24] 0.02035 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.3135376463. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0712025141 a.u. W(abef) AB contribution = 0.0785478214 a.u. W(mbej) AB contribution = -0.2060514352 a.u. After 16 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000001 0.0000000095 9 25 T2 AA 0.0000000000-0.0000000008 5 4 25 24 T2 AB 0.0000000000-0.0000000030 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433878 a.u. The AB contribution to the correlation energy is: -0.3181575 a.u. The total correlation energy is -0.404933110345 a.u. Convergence information after 16 iterations: Largest element of residual vector : 0.94825773E-08. Largest element of DIIS residual : 0.67391110E-08. W(mnij) AB contribution = 0.0712025157 a.u. W(abef) AB contribution = 0.0785478235 a.u. W(mbej) AB contribution = -0.2060514412 a.u. After 17 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000001 0.0000000062 9 25 T2 AA 0.0000000000-0.0000000004 5 3 27 25 T2 AB 0.0000000000-0.0000000015 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433878 a.u. The AB contribution to the correlation energy is: -0.3181575 a.u. The total correlation energy is -0.404933110710 a.u. Convergence information after 17 iterations: Largest element of residual vector : 0.62462493E-08. Largest element of DIIS residual : 0.38648581E-08. W(mnij) AB contribution = 0.0712025165 a.u. W(abef) AB contribution = 0.0785478244 a.u. W(mbej) AB contribution = -0.2060514442 a.u. After 18 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000023 9 25 T2 AA 0.0000000000 0.0000000001 9 5 25 12 T2 AB 0.0000000000-0.0000000012 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433878 a.u. The AB contribution to the correlation energy is: -0.3181575 a.u. The total correlation energy is -0.404933111183 a.u. Convergence information after 18 iterations: Largest element of residual vector : 0.23205380E-08. Largest element of DIIS residual : 0.14345128E-08. W(mnij) AB contribution = 0.0712025168 a.u. W(abef) AB contribution = 0.0785478248 a.u. W(mbej) AB contribution = -0.2060514457 a.u. After 19 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000013 9 25 T2 AA 0.0000000000 0.0000000000 9 5 25 12 T2 AB 0.0000000000-0.0000000003 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433878 a.u. The AB contribution to the correlation energy is: -0.3181575 a.u. The total correlation energy is -0.404933111264 a.u. Convergence information after 19 iterations: Largest element of residual vector : 0.12806654E-08. Largest element of DIIS residual : 0.70554076E-09. W(mnij) AB contribution = 0.0712025169 a.u. W(abef) AB contribution = 0.0785478249 a.u. W(mbej) AB contribution = -0.2060514459 a.u. After 20 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000005 9 25 T2 AA 0.0000000000 0.0000000000 9 4 25 12 T2 AB 0.0000000000 0.0000000001 5 5 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433878 a.u. The AB contribution to the correlation energy is: -0.3181575 a.u. The total correlation energy is -0.404933111295 a.u. Convergence information after 20 iterations: Largest element of residual vector : 0.47034158E-09. Largest element of DIIS residual : -0.32285982E-09. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01521 [ 4 14 ] 0.01034 [ 4 17 ]-0.00800 [ 3 13 ]-0.00760 [ 3 18 ] 0.00730 [ 4 12 ]-0.00729 [ 5 14 ] 0.00642 [ 9 24 ]-0.00615 [ 3 10 ] 0.00612 [ 5 11 ] 0.00586 [ 3 14 ] 0.00567 [ 2 10 ]-0.00515 [ 8 27 ] 0.00513 [ 7 25 ]-0.00498 [ 9 26 ] 0.00493 ----------------------------------------------------------------------------- Norm of T1AA vector ( 130 symmetry allowed elements): 0.0355138344. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05924 [ 3 3 25 25]-0.03866 [ 4 3 25 25]-0.03503 [ 3 4 25 25]-0.03503 [ 4 4 25 24] 0.03259 [ 4 4 24 25] 0.03259 [ 5 5 25 25]-0.03002 [ 5 5 27 27]-0.02439 [ 5 4 25 25]-0.02414 [ 4 5 25 25]-0.02414 [ 5 5 24 24]-0.02210 [ 4 4 24 24]-0.02202 [ 9 9 12 12]-0.02174 [ 5 4 24 25] 0.02035 [ 4 5 25 24] 0.02035 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.3135376536. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0712025168 a.u. W(abef) AB contribution = 0.0785478249 a.u. W(mbej) AB contribution = -0.2060514458 a.u. After 21 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000002 9 25 T2 AA 0.0000000000 0.0000000000 4 3 25 24 T2 AB 0.0000000000 0.0000000001 5 5 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433878 a.u. The AB contribution to the correlation energy is: -0.3181575 a.u. The total correlation energy is -0.404933111280 a.u. Convergence information after 21 iterations: Largest element of residual vector : 0.20095559E-09. Largest element of DIIS residual : -0.75327600E-10. W(mnij) AB contribution = 0.0712025168 a.u. W(abef) AB contribution = 0.0785478248 a.u. W(mbej) AB contribution = -0.2060514456 a.u. After 22 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000-0.0000000001 9 24 T2 AA 0.0000000000 0.0000000000 4 3 25 24 T2 AB 0.0000000000 0.0000000000 5 5 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433878 a.u. The AB contribution to the correlation energy is: -0.3181575 a.u. The total correlation energy is -0.404933111266 a.u. Convergence information after 22 iterations: Largest element of residual vector : -0.51801053E-10. Largest element of DIIS residual : -0.24021318E-10. Amplitude equations converged in 22iterations. The AA contribution to the correlation energy is: -0.0433878 a.u. The AB contribution to the correlation energy is: -0.3181575 a.u. The total correlation energy is -0.404933111261 a.u. The CC iterations have converged. Summary of iterative solution of CC equations ----------------------------------------------------------- Correlation Total Iteration Energy Energy ----------------------------------------------------------- 0 -0.391316018829 -151.174906226153 DIIS 1 -0.392903783269 -151.176493990593 DIIS 2 -0.402330357688 -151.185920565011 DIIS 3 -0.403581055268 -151.187171262592 DIIS 4 -0.404853774905 -151.188443982228 DIIS 5 -0.404922560629 -151.188512767952 DIIS 6 -0.404934344984 -151.188524552308 DIIS 7 -0.404932152431 -151.188522359755 DIIS 8 -0.404932508330 -151.188522715653 DIIS 9 -0.404932988139 -151.188523195462 DIIS 10 -0.404933028011 -151.188523235334 DIIS 11 -0.404933150300 -151.188523357624 DIIS 12 -0.404933121218 -151.188523328541 DIIS 13 -0.404933115539 -151.188523322862 DIIS 14 -0.404933109950 -151.188523317273 DIIS 15 -0.404933109348 -151.188523316671 DIIS 16 -0.404933110345 -151.188523317669 DIIS 17 -0.404933110710 -151.188523318033 DIIS 18 -0.404933111183 -151.188523318507 DIIS 19 -0.404933111264 -151.188523318587 DIIS 20 -0.404933111295 -151.188523318619 DIIS 21 -0.404933111280 -151.188523318604 DIIS 22 -0.404933111261 -151.188523318585 DIIS ----------------------------------------------------------- A miracle has come to pass. The CC iterations have converged. @CHECKOUT-I, Total execution time : 3.1400 seconds. in runit xvcc 0 GETMEM: Allocated 152 MB of memory in. there are 1 more gradients @CHECKOUT-I, Total execution time : 0.0000 seconds. in runit xsymcor 0 1 O 8 15.99491 2 O 8 15.99491 3 H 1 1.00783 4 H 1 1.00783 Rotational constants (in cm-1): 0.8514496394 0.8842098615 9.9898495187 Rotational constants (in MHz): 25525.8216017804 26507.9484910515 299488.1961841389 ******************************************************************************** The full molecular point group is C2 . The largest Abelian subgroup of the full molecular point group is C2 . The computational point group is C2 . ******************************************************************************** There are 38 basis functions. @GEOPT-W, Archive file not created for single-point calculation. in runit xjoda 0 One- and two-electron integrals over symmetry-adapted AOs are calculated. Spherical harmonics are used. Integrals less than 0.10E-13 are neglected. Nuclear repulsion energy : 36.7858380137 a.u. required memory for a1 array 4027556 words required memory for a2 array 2092120 words GETMEM: Allocated 30 MB of memory in. @MOLECU-I, One electron integrals required 0.02000 seconds. @TWOEL-I, 31002 integrals of symmetry type I I I I @TWOEL-I, 55925 integrals of symmetry type I J I J @TWOEL-I, 30812 integrals of symmetry type I I J J @TWOEL-I, Total number of 2-e integrals 117739. @MOLECU-I, Two electron integrals required 0.34000 seconds. @CHECKOUT-I, Total execution time : 0.3600 seconds. in runit xvmol 0 GETMEM: Allocated 152 MB of memory in. @CHECKOUT-I, Total execution time : 0.0000 seconds. in runit xvmol2ja 0 There are 38 functions in the AO basis. There are 2 irreducible representations. Irrep # of functions 1 19 2 19 Parameters for SCF calculation: SCF reference function: RHF Maximum number of iterations: 150 Full symmetry point group: C2 Computational point group: C2 Initial density matrix: MOREAD SCF convergence tolerance: 10**(-10) DIIS convergence acceleration: ON Latest start for DIIS: 8 DIIS order: 6 Memory information: 122531 words required. Fock matrices are constructed from AO integral file. GETMEM: Allocated 0 MB of memory in. Initialization and symmetry analysis required 0.000 seconds. @INITGES-I, Occupancies from core Hamiltonian: Alpha population by irrep: 5 4 Beta population by irrep: 5 4 -------------------------------------------------------------------- Iteration Total Energy Largest Density Difference -------------------------------------------------------------------- processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 0 36.7858380137 0.0000000000D+00 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 1 -139.4530125900 0.4618922847D+01 largest error matrix element: 0.1880016924D+01 norm of error vector: 0.7744533699D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 2 -142.7158675671 0.4337313010D+01 largest error matrix element: -0.1474226226D+01 norm of error vector: 0.6998115706D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 3 -148.1480102797 0.4219459173D+01 largest error matrix element: -0.1128174010D+01 norm of error vector: 0.4957774839D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 4 -149.9638038986 0.1628530179D+01 largest error matrix element: -0.7129252153D+00 norm of error vector: 0.2947539382D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 5 -150.5855495823 0.6891239767D+00 largest error matrix element: -0.3541390119D+00 norm of error vector: 0.1492285170D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 6 -150.7371268545 0.4266093580D+00 largest error matrix element: -0.1906458066D+00 norm of error vector: 0.7219756874D+00 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 7 -150.7731357630 0.1776714933D+00 largest error matrix element: 0.8505911397D-01 norm of error vector: 0.3452101590D+00 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 8 -150.7835930190 0.6636075798D-01 largest error matrix element: -0.8065797859D-03 norm of error vector: 0.4301082598D-02 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 9 -150.7836001693 0.1008814127D-02 largest error matrix element: 0.4581582425D-03 norm of error vector: 0.1470826735D-02 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 10 -150.7836012336 0.6669950260D-03 largest error matrix element: 0.1891342247D-03 norm of error vector: 0.4266638794D-03 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 11 -150.7836013354 0.2934013255D-03 largest error matrix element: 0.7494453221D-04 norm of error vector: 0.1605538016D-03 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 12 -150.7836013537 0.1571858187D-03 largest error matrix element: -0.1541504637D-04 norm of error vector: 0.4345637737D-04 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 13 -150.7836013548 0.3377242845D-04 largest error matrix element: -0.2729747018D-05 norm of error vector: 0.8587433163D-05 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 14 -150.7836013549 0.6702046865D-05 largest error matrix element: -0.4245231573D-06 norm of error vector: 0.1910739175D-05 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 15 -150.7836013549 0.4825701988D-06 largest error matrix element: 0.9002917101D-07 norm of error vector: 0.5365909599D-06 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 16 -150.7836013549 0.1844376844D-06 largest error matrix element: 0.1994051193D-07 norm of error vector: 0.8740661634D-07 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 17 -150.7836013549 0.2134050682D-07 largest error matrix element: -0.6053932405D-08 norm of error vector: 0.2971188736D-07 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 18 -150.7836013549 0.6419024645D-08 largest error matrix element: -0.2324985689D-08 norm of error vector: 0.9444015733D-08 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 19 -150.7836013549 0.3427988768D-08 largest error matrix element: -0.8491924702D-09 norm of error vector: 0.2226584301D-08 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 20 -150.7836013549 0.1304545798D-08 largest error matrix element: 0.3222785536D-09 norm of error vector: 0.7108587331D-09 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 21 -150.7836013549 0.4750689078D-09 largest error matrix element: 0.1377098196D-09 norm of error vector: 0.3097848025D-09 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 22 -150.7836013549 0.2666104976D-09 largest error matrix element: 0.3490698622D-10 norm of error vector: 0.9835957385D-10 current occupation vector 5 4 5 4 SCF has converged. processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. E(SCF)= -150.7836013549 0.7813919650D-10 Eigenvector printing suppressed. @PUTMOS-I, Writing converged MOs to NEWMOS. @PUTMOS-I, Symmetry 1 Full 4 Partial 3 @PUTMOS-I, Symmetry 2 Full 4 Partial 3 @PUTMOS-I, NEWMOS already exists and will be deleted. @PRJDEN-I, Analyzing reference function density. Trace of projected alpha density matrix = 1.000000000 Alpha part of wavefunction is symmetric. ORBITAL EIGENVALUES (ALPHA) (1H = 27.2116089 eV) MO # E(hartree) E(eV) FULLSYM COMPSYM ---- -------------------- -------------------- ------- --------- 1 1 -20.6242966945 -561.2202952138 A A (1) 2 20 -20.6240089157 -561.2124642908 B B (2) 3 2 -1.4678427077 -39.9423616689 A A (1) 4 21 -1.2066730545 -32.8355152144 B B (2) 5 22 -0.7036116385 -19.1464047163 B B (2) 6 3 -0.6994637672 -19.0335344633 A A (1) 7 4 -0.5989408081 -16.2981430158 A A (1) 8 5 -0.5120358807 -13.9333201227 A A (1) 9 23 -0.4749425834 -12.9239518229 B B (2) +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 10 6 0.1873836376 5.0990102570 A A (1) 11 24 0.1919437211 5.2230974673 B B (2) 12 25 0.3030590564 8.2467245124 B B (2) 13 26 0.8175443430 22.2466969081 B B (2) 14 7 0.8194629119 22.2989042566 A A (1) 15 27 1.1182917238 30.4305170080 B B (2) 16 8 1.1399263149 31.0192290403 A A (1) 17 9 1.1531842362 31.3799984092 A A (1) 18 28 1.2141534676 33.0390692875 B B (2) 19 29 1.2814116414 34.8692724078 B B (2) 20 10 1.3427860597 36.5393690747 A A (1) 21 30 1.4626310180 39.8005432063 B B (2) 22 11 1.5112208810 41.1227515544 A A (1) 23 31 1.6416526270 44.6720092130 B B (2) 24 12 1.6763529638 45.6162612083 A A (1) 25 13 1.9514191731 53.1012553133 A A (1) 26 32 2.0073970913 54.6245045295 B B (2) 27 14 2.4179991797 65.7976479652 A A (1) 28 33 2.4250608874 65.9898083932 B B (2) 29 15 2.7415291228 74.6014182400 A A (1) 30 16 2.7659494645 75.2659350293 A A (1) 31 34 2.8972722689 78.8394398189 B B (2) 32 17 3.2462546918 88.3358130193 A A (1) 33 35 3.2852269489 89.3963108388 B B (2) 34 36 3.4332117295 93.4232148095 B B (2) 35 18 3.5350257845 96.1937390532 A A (1) 36 37 3.8922707880 105.9149503635 B B (2) 37 19 3.9352149948 107.0835313231 A A (1) 38 38 4.2343544842 115.2235981112 B B (2) VSCF finished. @CHECKOUT-I, Total execution time : 0.1700 seconds. in runit xvscf 0 GETMEM: Allocated 152 MB of memory in. Full RHF integral transformation Transformation of IIII integrals : 1 pass through the AO integral file was required. 31002 AO integrals were read. 36290 MO integrals were written to HF2. Transformation of IIJJ integrals : 1 pass through the AO integral file was required. 30812 AO integrals were read. 36100 MO integrals were written to HF2. Transformation of IJIJ integrals : 1 pass through the AO integral file was required. 55925 AO integrals were read. 65341 MO integrals were written to HF2. Summary of active molecular orbitals: ------------------------------------------------------------------------ Index Eigenvalue Symmetry Index Eigenvalue Symmetry ------------------------------------------------------------------------ 1 -20.6242967 1 20 2.7659495 1 2 -1.4678427 1 21 3.2462547 1 3 -0.6994638 1 22 3.5350258 1 4 -0.5989408 1 23 3.9352150 1 5 -0.5120359 1 24 0.1919437 2 6 -20.6240089 2 25 0.3030591 2 7 -1.2066731 2 26 0.8175443 2 8 -0.7036116 2 27 1.1182917 2 9 -0.4749426 2 28 1.2141535 2 10 0.1873836 1 29 1.2814116 2 11 0.8194629 1 30 1.4626310 2 12 1.1399263 1 31 1.6416526 2 13 1.1531842 1 32 2.0073971 2 14 1.3427861 1 33 2.4250609 2 15 1.5112209 1 34 2.8972723 2 16 1.6763530 1 35 3.2852269 2 17 1.9514192 1 36 3.4332117 2 18 2.4179992 1 37 3.8922708 2 19 2.7415291 1 38 4.2343545 2 ------------------------------------------------------------------------ @CHECKOUT-I, Total execution time : 0.1300 seconds. in runit xvtran 0 GETMEM: Allocated 152 MB of memory in. Processing integrals for CCSD calculation. @GMOIAA-I, Processing MO integrals for spin case AA. @GMOIAA-I, Generation of integral list completed. TYPE NUMBER ---- -------- PPPP 47580 PPPH 56760 PPHH 17161 PHPH 9825 PHHH 5870 HHHH 535 TOTAL 137731 compressed abcd list will be used compressed abcd list will be used @FORMT2-I, Second-order MBPT correlation energies: ---------------------------------------------- E(SCF) = -150.783601354886 a.u. E2(AA) = -0.050039953908 a.u. E2(AB) = -0.291224658425 a.u. E2(TOT) = -0.391304566242 a.u. Total MBPT(2) energy = -151.174905921128 a.u. ---------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.04726 [ 3 3 25 25]-0.03411 [ 4 3 25 25]-0.02887 [ 3 4 25 25]-0.02887 [ 4 4 25 24] 0.02514 [ 4 4 24 25] 0.02514 [ 5 5 27 27]-0.02329 [ 9 9 12 12]-0.02118 [ 5 5 25 25]-0.02096 [ 5 4 27 25] 0.02074 [ 4 5 25 27] 0.02074 [ 9 4 12 25] 0.01876 [ 4 9 25 12] 0.01876 [ 9 3 12 25] 0.01766 [ 3 9 25 12] 0.01766 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.2793956867. ----------------------------------------------------------------------------- @CHECKOUT-I, Total execution time : 0.0600 seconds. in runit xintprc 0 GETMEM: Allocated 152 MB of memory in. CCSD energy will be calculated. Correlation energies computed from initial T amplitudes: Initial T amplitudes: Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.04726 [ 3 3 25 25]-0.03411 [ 4 3 25 25]-0.02887 [ 3 4 25 25]-0.02887 [ 4 4 25 24] 0.02514 [ 4 4 24 25] 0.02514 [ 5 5 27 27]-0.02329 [ 9 9 12 12]-0.02118 [ 5 5 25 25]-0.02096 [ 5 4 27 25] 0.02074 [ 4 5 25 27] 0.02074 [ 9 4 12 25] 0.01876 [ 4 9 25 12] 0.01876 [ 9 3 12 25] 0.01766 [ 3 9 25 12] 0.01766 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.2793956867. ----------------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0500400 a.u. The AB contribution to the correlation energy is: -0.2912247 a.u. The total correlation energy is -0.391304566242 a.u. W(mnij) AB contribution = 0.0557026892 a.u. W(abef) AB contribution = 0.0618785537 a.u. W(mbej) AB contribution = -0.1462798432 a.u. After 1 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0002053226 0.0093842280 8 24 T2 AA 0.0000026628 0.0040736920 9 4 25 12 T2 AB 0.0000010825-0.0042156127 5 5 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0446870 a.u. The AB contribution to the correlation energy is: -0.3035221 a.u. The total correlation energy is -0.392896165127 a.u. Convergence information after 1 iterations: Largest element of residual vector : 0.93842280E-02. Largest element of DIIS residual : 0.93842280E-02. W(mnij) AB contribution = 0.0623253704 a.u. W(abef) AB contribution = 0.0685746939 a.u. W(mbej) AB contribution = -0.1748462521 a.u. After 2 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000322119 0.0016143058 8 24 T2 AA 0.0000003378-0.0003136535 3 2 26 25 T2 AB 0.0000005301-0.0049357529 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0442898 a.u. The AB contribution to the correlation energy is: -0.3137401 a.u. The total correlation energy is -0.402319750011 a.u. Convergence information after 2 iterations: Largest element of residual vector : -0.49357529E-02. Largest element of DIIS residual : -0.49818524E-02. W(mnij) AB contribution = 0.0683742844 a.u. W(abef) AB contribution = 0.0753444054 a.u. W(mbej) AB contribution = -0.1951582016 a.u. After 3 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000262983 0.0019456800 8 24 T2 AA 0.0000002782 0.0004773036 9 4 25 12 T2 AB 0.0000001702-0.0012720661 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0437027 a.u. The AB contribution to the correlation energy is: -0.3161653 a.u. The total correlation energy is -0.403570718934 a.u. Convergence information after 3 iterations: Largest element of residual vector : 0.19456800E-02. Largest element of DIIS residual : 0.13783509E-02. W(mnij) AB contribution = 0.0709030268 a.u. W(abef) AB contribution = 0.0781318897 a.u. W(mbej) AB contribution = -0.2047526899 a.u. After 4 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000061035 0.0004489548 8 24 T2 AA 0.0000000460 0.0000694208 5 3 25 24 T2 AB 0.0000000460-0.0003131652 5 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0434399 a.u. The AB contribution to the correlation energy is: -0.3179630 a.u. The total correlation energy is -0.404842676042 a.u. Convergence information after 4 iterations: Largest element of residual vector : 0.44895481E-03. Largest element of DIIS residual : -0.25048820E-03. W(mnij) AB contribution = 0.0711703010 a.u. W(abef) AB contribution = 0.0784884294 a.u. W(mbej) AB contribution = -0.2058917133 a.u. After 5 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000035627-0.0002522668 8 25 T2 AA 0.0000000110 0.0000256810 5 4 25 24 T2 AB 0.0000000121 0.0000903199 4 5 24 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433904 a.u. The AB contribution to the correlation energy is: -0.3181306 a.u. The total correlation energy is -0.404911422504 a.u. Convergence information after 5 iterations: Largest element of residual vector : -0.25226681E-03. Largest element of DIIS residual : -0.19686116E-03. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01502 [ 4 14 ] 0.01034 [ 4 17 ]-0.00800 [ 3 13 ]-0.00761 [ 3 18 ] 0.00730 [ 4 12 ]-0.00729 [ 5 14 ] 0.00642 [ 3 10 ] 0.00611 [ 5 11 ] 0.00586 [ 9 24 ]-0.00584 [ 3 14 ] 0.00567 [ 2 10 ]-0.00517 [ 8 27 ] 0.00510 [ 7 25 ]-0.00495 [ 9 26 ] 0.00490 ----------------------------------------------------------------------------- Norm of T1AA vector ( 130 symmetry allowed elements): 0.0353356979. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05925 [ 3 3 25 25]-0.03877 [ 4 3 25 25]-0.03507 [ 3 4 25 25]-0.03507 [ 4 4 25 24] 0.03255 [ 4 4 24 25] 0.03255 [ 5 5 25 25]-0.03001 [ 5 5 27 27]-0.02439 [ 5 4 25 25]-0.02408 [ 4 5 25 25]-0.02408 [ 5 5 24 24]-0.02205 [ 4 4 24 24]-0.02196 [ 9 9 12 12]-0.02172 [ 5 4 24 25] 0.02028 [ 4 5 25 24] 0.02028 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.3135538689. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0712163085 a.u. W(abef) AB contribution = 0.0785582803 a.u. W(mbej) AB contribution = -0.2060996310 a.u. After 6 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000013159-0.0000945157 8 25 T2 AA 0.0000000044-0.0000071571 4 3 25 24 T2 AB 0.0000000046 0.0000357928 3 3 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433831 a.u. The AB contribution to the correlation energy is: -0.3181569 a.u. The total correlation energy is -0.404923198141 a.u. Convergence information after 6 iterations: Largest element of residual vector : -0.94515750E-04. Largest element of DIIS residual : -0.56108923E-04. W(mnij) AB contribution = 0.0711933227 a.u. W(abef) AB contribution = 0.0785363585 a.u. W(mbej) AB contribution = -0.2060244876 a.u. After 7 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000006280-0.0000486573 9 24 T2 AA 0.0000000022-0.0000045050 4 3 25 24 T2 AB 0.0000000016 0.0000126740 3 3 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433870 a.u. The AB contribution to the correlation energy is: -0.3181471 a.u. The total correlation energy is -0.404921006678 a.u. Convergence information after 7 iterations: Largest element of residual vector : -0.48657287E-04. Largest element of DIIS residual : 0.30479127E-04. W(mnij) AB contribution = 0.0711954363 a.u. W(abef) AB contribution = 0.0785387021 a.u. W(mbej) AB contribution = -0.2060274662 a.u. After 8 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000002529 0.0000238903 9 25 T2 AA 0.0000000007-0.0000018110 4 3 25 24 T2 AB 0.0000000007 0.0000047403 4 3 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433879 a.u. The AB contribution to the correlation energy is: -0.3181456 a.u. The total correlation energy is -0.404921361120 a.u. Convergence information after 8 iterations: Largest element of residual vector : 0.23890339E-04. Largest element of DIIS residual : 0.18506799E-04. W(mnij) AB contribution = 0.0711935283 a.u. W(abef) AB contribution = 0.0785358634 a.u. W(mbej) AB contribution = -0.2060190139 a.u. After 9 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000001365 0.0000127707 9 25 T2 AA 0.0000000003-0.0000004725 4 3 25 24 T2 AB 0.0000000003-0.0000034390 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433884 a.u. The AB contribution to the correlation energy is: -0.3181450 a.u. The total correlation energy is -0.404921840264 a.u. Convergence information after 9 iterations: Largest element of residual vector : 0.12770743E-04. Largest element of DIIS residual : 0.83861774E-05. W(mnij) AB contribution = 0.0711945526 a.u. W(abef) AB contribution = 0.0785369882 a.u. W(mbej) AB contribution = -0.2060222593 a.u. After 10 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000726 0.0000071239 9 25 T2 AA 0.0000000002 0.0000003639 5 3 25 24 T2 AB 0.0000000002-0.0000016186 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433883 a.u. The AB contribution to the correlation energy is: -0.3181452 a.u. The total correlation energy is -0.404921880327 a.u. Convergence information after 10 iterations: Largest element of residual vector : 0.71238573E-05. Largest element of DIIS residual : 0.28525883E-05. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01520 [ 4 14 ] 0.01033 [ 4 17 ]-0.00799 [ 3 13 ]-0.00760 [ 3 18 ] 0.00730 [ 4 12 ]-0.00729 [ 5 14 ] 0.00641 [ 9 24 ]-0.00615 [ 3 10 ] 0.00611 [ 5 11 ] 0.00586 [ 3 14 ] 0.00566 [ 2 10 ]-0.00514 [ 8 27 ] 0.00513 [ 7 25 ]-0.00497 [ 9 26 ] 0.00493 ----------------------------------------------------------------------------- Norm of T1AA vector ( 130 symmetry allowed elements): 0.0355043956. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05924 [ 3 3 25 25]-0.03867 [ 4 3 25 25]-0.03504 [ 3 4 25 25]-0.03504 [ 4 4 25 24] 0.03255 [ 4 4 24 25] 0.03255 [ 5 5 25 25]-0.03002 [ 5 5 27 27]-0.02438 [ 5 4 25 25]-0.02414 [ 4 5 25 25]-0.02414 [ 5 5 24 24]-0.02207 [ 4 4 24 24]-0.02197 [ 9 9 12 12]-0.02172 [ 5 4 24 25] 0.02033 [ 4 5 25 24] 0.02033 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.3135112926. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0711944345 a.u. W(abef) AB contribution = 0.0785368281 a.u. W(mbej) AB contribution = -0.2060218953 a.u. After 11 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000236 0.0000017451 9 25 T2 AA 0.0000000001 0.0000002203 5 3 25 24 T2 AB 0.0000000001-0.0000008974 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433883 a.u. The AB contribution to the correlation energy is: -0.3181454 a.u. The total correlation energy is -0.404922002635 a.u. Convergence information after 11 iterations: Largest element of residual vector : 0.17451070E-05. Largest element of DIIS residual : 0.80029057E-06. W(mnij) AB contribution = 0.0711945283 a.u. W(abef) AB contribution = 0.0785370294 a.u. W(mbej) AB contribution = -0.2060224921 a.u. After 12 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000070 0.0000005645 9 25 T2 AA 0.0000000000 0.0000000739 5 3 25 24 T2 AB 0.0000000000 0.0000001633 5 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433883 a.u. The AB contribution to the correlation energy is: -0.3181454 a.u. The total correlation energy is -0.404921973606 a.u. Convergence information after 12 iterations: Largest element of residual vector : 0.56445649E-06. Largest element of DIIS residual : -0.29184846E-06. W(mnij) AB contribution = 0.0711944867 a.u. W(abef) AB contribution = 0.0785369849 a.u. W(mbej) AB contribution = -0.2060223613 a.u. After 13 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000019-0.0000001293 4 10 T2 AA 0.0000000000-0.0000000210 9 4 25 12 T2 AB 0.0000000000-0.0000000941 5 5 24 24 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433883 a.u. The AB contribution to the correlation energy is: -0.3181454 a.u. The total correlation energy is -0.404921967961 a.u. Convergence information after 13 iterations: Largest element of residual vector : -0.12926940E-06. Largest element of DIIS residual : -0.83854663E-07. W(mnij) AB contribution = 0.0711944668 a.u. W(abef) AB contribution = 0.0785369629 a.u. W(mbej) AB contribution = -0.2060222865 a.u. After 14 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000010 0.0000000653 9 25 T2 AA 0.0000000000-0.0000000087 9 4 25 12 T2 AB 0.0000000000 0.0000000288 5 5 25 24 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433883 a.u. The AB contribution to the correlation energy is: -0.3181454 a.u. The total correlation energy is -0.404921962383 a.u. Convergence information after 14 iterations: Largest element of residual vector : 0.65252326E-07. Largest element of DIIS residual : 0.24547329E-07. W(mnij) AB contribution = 0.0711944578 a.u. W(abef) AB contribution = 0.0785369500 a.u. W(mbej) AB contribution = -0.2060222450 a.u. After 15 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000003 0.0000000214 9 25 T2 AA 0.0000000000 0.0000000016 8 4 25 10 T2 AB 0.0000000000-0.0000000081 5 5 24 24 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433883 a.u. The AB contribution to the correlation energy is: -0.3181454 a.u. The total correlation energy is -0.404921961783 a.u. Convergence information after 15 iterations: Largest element of residual vector : 0.21429749E-07. Largest element of DIIS residual : 0.16360021E-07. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01520 [ 4 14 ] 0.01033 [ 4 17 ]-0.00799 [ 3 13 ]-0.00760 [ 3 18 ] 0.00730 [ 4 12 ]-0.00729 [ 5 14 ] 0.00641 [ 9 24 ]-0.00615 [ 3 10 ] 0.00611 [ 5 11 ] 0.00586 [ 3 14 ] 0.00566 [ 2 10 ]-0.00514 [ 8 27 ] 0.00513 [ 7 25 ]-0.00497 [ 9 26 ] 0.00493 ----------------------------------------------------------------------------- Norm of T1AA vector ( 130 symmetry allowed elements): 0.0355042209. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05924 [ 3 3 25 25]-0.03867 [ 4 3 25 25]-0.03504 [ 3 4 25 25]-0.03504 [ 4 4 25 24] 0.03255 [ 4 4 24 25] 0.03255 [ 5 5 25 25]-0.03002 [ 5 5 27 27]-0.02438 [ 5 4 25 25]-0.02414 [ 4 5 25 25]-0.02414 [ 5 5 24 24]-0.02207 [ 4 4 24 24]-0.02197 [ 9 9 12 12]-0.02172 [ 5 4 24 25] 0.02033 [ 4 5 25 24] 0.02033 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.3135116247. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0711944575 a.u. W(abef) AB contribution = 0.0785369488 a.u. W(mbej) AB contribution = -0.2060222414 a.u. After 16 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000001 0.0000000095 9 25 T2 AA 0.0000000000-0.0000000008 5 4 25 24 T2 AB 0.0000000000-0.0000000030 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433883 a.u. The AB contribution to the correlation energy is: -0.3181454 a.u. The total correlation energy is -0.404921962781 a.u. Convergence information after 16 iterations: Largest element of residual vector : 0.94841705E-08. Largest element of DIIS residual : 0.67458213E-08. W(mnij) AB contribution = 0.0711944591 a.u. W(abef) AB contribution = 0.0785369508 a.u. W(mbej) AB contribution = -0.2060222474 a.u. After 17 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000001 0.0000000062 9 25 T2 AA 0.0000000000-0.0000000004 5 3 27 25 T2 AB 0.0000000000-0.0000000015 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433883 a.u. The AB contribution to the correlation energy is: -0.3181454 a.u. The total correlation energy is -0.404921963145 a.u. Convergence information after 17 iterations: Largest element of residual vector : 0.62493652E-08. Largest element of DIIS residual : 0.38632940E-08. W(mnij) AB contribution = 0.0711944599 a.u. W(abef) AB contribution = 0.0785369517 a.u. W(mbej) AB contribution = -0.2060222504 a.u. After 18 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000023 9 25 T2 AA 0.0000000000 0.0000000001 9 5 25 12 T2 AB 0.0000000000-0.0000000012 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433883 a.u. The AB contribution to the correlation energy is: -0.3181454 a.u. The total correlation energy is -0.404921963618 a.u. Convergence information after 18 iterations: Largest element of residual vector : 0.23192720E-08. Largest element of DIIS residual : 0.14346076E-08. W(mnij) AB contribution = 0.0711944602 a.u. W(abef) AB contribution = 0.0785369522 a.u. W(mbej) AB contribution = -0.2060222519 a.u. After 19 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000013 9 25 T2 AA 0.0000000000 0.0000000000 9 5 25 12 T2 AB 0.0000000000-0.0000000003 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433883 a.u. The AB contribution to the correlation energy is: -0.3181454 a.u. The total correlation energy is -0.404921963698 a.u. Convergence information after 19 iterations: Largest element of residual vector : 0.12785117E-08. Largest element of DIIS residual : 0.70308954E-09. W(mnij) AB contribution = 0.0711944603 a.u. W(abef) AB contribution = 0.0785369523 a.u. W(mbej) AB contribution = -0.2060222521 a.u. After 20 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000005 9 25 T2 AA 0.0000000000 0.0000000000 9 4 25 12 T2 AB 0.0000000000 0.0000000001 5 5 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433883 a.u. The AB contribution to the correlation energy is: -0.3181454 a.u. The total correlation energy is -0.404921963730 a.u. Convergence information after 20 iterations: Largest element of residual vector : 0.46944893E-09. Largest element of DIIS residual : -0.32198924E-09. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01520 [ 4 14 ] 0.01033 [ 4 17 ]-0.00799 [ 3 13 ]-0.00760 [ 3 18 ] 0.00730 [ 4 12 ]-0.00729 [ 5 14 ] 0.00641 [ 9 24 ]-0.00615 [ 3 10 ] 0.00611 [ 5 11 ] 0.00586 [ 3 14 ] 0.00566 [ 2 10 ]-0.00514 [ 8 27 ] 0.00513 [ 7 25 ]-0.00497 [ 9 26 ] 0.00493 ----------------------------------------------------------------------------- Norm of T1AA vector ( 130 symmetry allowed elements): 0.0355042335. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05924 [ 3 3 25 25]-0.03867 [ 4 3 25 25]-0.03504 [ 3 4 25 25]-0.03504 [ 4 4 25 24] 0.03255 [ 4 4 24 25] 0.03255 [ 5 5 25 25]-0.03002 [ 5 5 27 27]-0.02438 [ 5 4 25 25]-0.02414 [ 4 5 25 25]-0.02414 [ 5 5 24 24]-0.02207 [ 4 4 24 24]-0.02197 [ 9 9 12 12]-0.02172 [ 5 4 24 25] 0.02033 [ 4 5 25 24] 0.02033 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.3135116321. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0711944602 a.u. W(abef) AB contribution = 0.0785369522 a.u. W(mbej) AB contribution = -0.2060222520 a.u. After 21 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000002 9 25 T2 AA 0.0000000000 0.0000000000 4 3 25 24 T2 AB 0.0000000000 0.0000000001 5 5 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433883 a.u. The AB contribution to the correlation energy is: -0.3181454 a.u. The total correlation energy is -0.404921963715 a.u. Convergence information after 21 iterations: Largest element of residual vector : 0.20021617E-09. Largest element of DIIS residual : -0.75566504E-10. W(mnij) AB contribution = 0.0711944602 a.u. W(abef) AB contribution = 0.0785369522 a.u. W(mbej) AB contribution = -0.2060222518 a.u. After 22 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000-0.0000000001 9 24 T2 AA 0.0000000000 0.0000000000 4 3 25 24 T2 AB 0.0000000000 0.0000000000 5 5 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433883 a.u. The AB contribution to the correlation energy is: -0.3181454 a.u. The total correlation energy is -0.404921963701 a.u. Convergence information after 22 iterations: Largest element of residual vector : -0.51767017E-10. Largest element of DIIS residual : -0.24025426E-10. Amplitude equations converged in 22iterations. The AA contribution to the correlation energy is: -0.0433883 a.u. The AB contribution to the correlation energy is: -0.3181454 a.u. The total correlation energy is -0.404921963696 a.u. The CC iterations have converged. Summary of iterative solution of CC equations ----------------------------------------------------------- Correlation Total Iteration Energy Energy ----------------------------------------------------------- 0 -0.391304566242 -151.174905921128 DIIS 1 -0.392896165127 -151.176497520013 DIIS 2 -0.402319750011 -151.185921104897 DIIS 3 -0.403570718934 -151.187172073820 DIIS 4 -0.404842676042 -151.188444030928 DIIS 5 -0.404911422504 -151.188512777390 DIIS 6 -0.404923198141 -151.188524553027 DIIS 7 -0.404921006678 -151.188522361564 DIIS 8 -0.404921361120 -151.188522716006 DIIS 9 -0.404921840264 -151.188523195150 DIIS 10 -0.404921880327 -151.188523235213 DIIS 11 -0.404922002635 -151.188523357521 DIIS 12 -0.404921973606 -151.188523328492 DIIS 13 -0.404921967961 -151.188523322847 DIIS 14 -0.404921962383 -151.188523317269 DIIS 15 -0.404921961783 -151.188523316669 DIIS 16 -0.404921962781 -151.188523317667 DIIS 17 -0.404921963145 -151.188523318031 DIIS 18 -0.404921963618 -151.188523318504 DIIS 19 -0.404921963698 -151.188523318584 DIIS 20 -0.404921963730 -151.188523318616 DIIS 21 -0.404921963715 -151.188523318601 DIIS 22 -0.404921963696 -151.188523318582 DIIS ----------------------------------------------------------- A miracle has come to pass. The CC iterations have converged. @CHECKOUT-I, Total execution time : 2.9500 seconds. in runit xvcc 0 GETMEM: Allocated 152 MB of memory in. there are 1 more gradients @CHECKOUT-I, Total execution time : 0.0000 seconds. in runit xsymcor 0 1 O 8 15.99491 2 O 8 15.99491 3 H 1 1.00783 4 H 1 1.00783 Rotational constants (in cm-1): 0.8512597448 0.8840270512 9.9870438954 Rotational constants (in MHz): 25520.1287057218 26502.4679740697 299404.0857015184 ******************************************************************************** The full molecular point group is C2 . The largest Abelian subgroup of the full molecular point group is C2 . The computational point group is C2 . ******************************************************************************** There are 38 basis functions. @GEOPT-W, Archive file not created for single-point calculation. in runit xjoda 0 One- and two-electron integrals over symmetry-adapted AOs are calculated. Spherical harmonics are used. Integrals less than 0.10E-13 are neglected. Nuclear repulsion energy : 36.7819906191 a.u. required memory for a1 array 4027556 words required memory for a2 array 2092120 words GETMEM: Allocated 30 MB of memory in. @MOLECU-I, One electron integrals required 0.01000 seconds. @TWOEL-I, 31002 integrals of symmetry type I I I I @TWOEL-I, 55925 integrals of symmetry type I J I J @TWOEL-I, 30812 integrals of symmetry type I I J J @TWOEL-I, Total number of 2-e integrals 117739. @MOLECU-I, Two electron integrals required 0.34000 seconds. @CHECKOUT-I, Total execution time : 0.3600 seconds. in runit xvmol 0 GETMEM: Allocated 152 MB of memory in. @CHECKOUT-I, Total execution time : 0.0000 seconds. in runit xvmol2ja 0 There are 38 functions in the AO basis. There are 2 irreducible representations. Irrep # of functions 1 19 2 19 Parameters for SCF calculation: SCF reference function: RHF Maximum number of iterations: 150 Full symmetry point group: C2 Computational point group: C2 Initial density matrix: MOREAD SCF convergence tolerance: 10**(-10) DIIS convergence acceleration: ON Latest start for DIIS: 8 DIIS order: 6 Memory information: 122531 words required. Fock matrices are constructed from AO integral file. GETMEM: Allocated 0 MB of memory in. Initialization and symmetry analysis required 0.000 seconds. @INITGES-I, Occupancies from core Hamiltonian: Alpha population by irrep: 5 4 Beta population by irrep: 5 4 -------------------------------------------------------------------- Iteration Total Energy Largest Density Difference -------------------------------------------------------------------- processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 0 36.7819906191 0.0000000000D+00 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 1 -139.4536456116 0.4618938001D+01 largest error matrix element: 0.1880091925D+01 norm of error vector: 0.7744155480D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 2 -142.7167616124 0.4337327550D+01 largest error matrix element: -0.1474170604D+01 norm of error vector: 0.6997544568D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 3 -148.1483132399 0.4219513330D+01 largest error matrix element: 0.1128303955D+01 norm of error vector: 0.4957419848D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 4 -149.9640208251 0.1628334551D+01 largest error matrix element: 0.7128839346D+00 norm of error vector: 0.2947104757D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 5 -150.5855999596 0.6890715548D+00 largest error matrix element: -0.3541249132D+00 norm of error vector: 0.1492004473D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 6 -150.7371249462 0.4265253141D+00 largest error matrix element: -0.1906182065D+00 norm of error vector: 0.7218181128D+00 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 7 -150.7731193385 0.1776484199D+00 largest error matrix element: 0.8504974070D-01 norm of error vector: 0.3451282904D+00 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 8 -150.7835718505 0.6634427781D-01 largest error matrix element: 0.8024291510D-03 norm of error vector: 0.4295134734D-02 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 9 -150.7835789754 0.1007230553D-02 largest error matrix element: -0.4560351356D-03 norm of error vector: 0.1467498081D-02 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 10 -150.7835800340 0.6635781776D-03 largest error matrix element: 0.1884530266D-03 norm of error vector: 0.4254286945D-03 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 11 -150.7835801352 0.2921433323D-03 largest error matrix element: 0.7479594148D-04 norm of error vector: 0.1601656456D-03 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 12 -150.7835801534 0.1567625002D-03 largest error matrix element: -0.1545033324D-04 norm of error vector: 0.4344948527D-04 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 13 -150.7835801546 0.3385593521D-04 largest error matrix element: 0.2737666211D-05 norm of error vector: 0.8595639152D-05 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 14 -150.7835801546 0.6722756666D-05 largest error matrix element: -0.4249464192D-06 norm of error vector: 0.1912495836D-05 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 15 -150.7835801546 0.4829980623D-06 largest error matrix element: 0.8997713897D-07 norm of error vector: 0.5366986308D-06 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 16 -150.7835801546 0.1843531914D-06 largest error matrix element: -0.1994115320D-07 norm of error vector: 0.8734412823D-07 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 17 -150.7835801546 0.2134286581D-07 largest error matrix element: 0.6067170671D-08 norm of error vector: 0.2970326552D-07 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 18 -150.7835801546 0.6420741605D-08 largest error matrix element: 0.2314538901D-08 norm of error vector: 0.9436944948D-08 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 19 -150.7835801546 0.3407844201D-08 largest error matrix element: 0.8464728717D-09 norm of error vector: 0.2221956927D-08 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 20 -150.7835801546 0.1297366908D-08 largest error matrix element: -0.3222981405D-09 norm of error vector: 0.7106128374D-09 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 21 -150.7835801546 0.4743850660D-09 largest error matrix element: 0.1379670984D-09 norm of error vector: 0.3100299101D-09 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 22 -150.7835801546 0.2669895208D-09 largest error matrix element: -0.3503633274D-10 norm of error vector: 0.9849917739D-10 current occupation vector 5 4 5 4 SCF has converged. processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. E(SCF)= -150.7835801546 0.7841492039D-10 Eigenvector printing suppressed. @PUTMOS-I, Writing converged MOs to NEWMOS. @PUTMOS-I, Symmetry 1 Full 4 Partial 3 @PUTMOS-I, Symmetry 2 Full 4 Partial 3 @PUTMOS-I, NEWMOS already exists and will be deleted. @PRJDEN-I, Analyzing reference function density. Trace of projected alpha density matrix = 1.000000000 Alpha part of wavefunction is symmetric. ORBITAL EIGENVALUES (ALPHA) (1H = 27.2116089 eV) MO # E(hartree) E(eV) FULLSYM COMPSYM ---- -------------------- -------------------- ------- --------- 1 1 -20.6243214398 -561.2209685737 A A (1) 2 20 -20.6240338029 -561.2131415119 B B (2) 3 2 -1.4677556100 -39.9399915997 A A (1) 4 21 -1.2066743524 -32.8355505308 B B (2) 5 22 -0.7035948453 -19.1459477439 B B (2) 6 3 -0.6993749256 -19.0311169418 A A (1) 7 4 -0.5988883205 -16.2967147436 A A (1) 8 5 -0.5120642217 -13.9340913252 A A (1) 9 23 -0.4749638697 -12.9245310581 B B (2) +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 10 6 0.1873654323 5.0985148622 A A (1) 11 24 0.1919160631 5.2223448470 B B (2) 12 25 0.3029262376 8.2431102996 B B (2) 13 26 0.8174893532 22.2452005474 B B (2) 14 7 0.8193827793 22.2967237178 A A (1) 15 27 1.1182841623 30.4303112490 B B (2) 16 8 1.1399005619 31.0185282603 A A (1) 17 9 1.1531778972 31.3798259156 A A (1) 18 28 1.2141311783 33.0384627617 B B (2) 19 29 1.2814205744 34.8695154886 B B (2) 20 10 1.3428307372 36.5405848225 A A (1) 21 30 1.4625761170 39.7990492641 B B (2) 22 11 1.5112227668 41.1228028705 A A (1) 23 31 1.6416101350 44.6708529383 B B (2) 24 12 1.6763319235 45.6156886675 A A (1) 25 13 1.9514210379 53.1013060554 A A (1) 26 32 2.0073744377 54.6238880876 B B (2) 27 14 2.4177698514 65.7914075747 A A (1) 28 33 2.4248605565 65.9843570686 B B (2) 29 15 2.7415278816 74.6013844649 A A (1) 30 16 2.7658750490 75.2639100628 A A (1) 31 34 2.8973962533 78.8428136355 B B (2) 32 17 3.2462340166 88.3352504157 A A (1) 33 35 3.2851129152 89.3932077968 B B (2) 34 36 3.4329312823 93.4155833884 B B (2) 35 18 3.5347702282 96.1867849548 A A (1) 36 37 3.8921400028 105.9113914897 B B (2) 37 19 3.9351115779 107.0807171824 A A (1) 38 38 4.2341825217 115.2189187359 B B (2) VSCF finished. @CHECKOUT-I, Total execution time : 0.1700 seconds. in runit xvscf 0 GETMEM: Allocated 152 MB of memory in. Full RHF integral transformation Transformation of IIII integrals : 1 pass through the AO integral file was required. 31002 AO integrals were read. 36290 MO integrals were written to HF2. Transformation of IIJJ integrals : 1 pass through the AO integral file was required. 30812 AO integrals were read. 36100 MO integrals were written to HF2. Transformation of IJIJ integrals : 1 pass through the AO integral file was required. 55925 AO integrals were read. 65341 MO integrals were written to HF2. Summary of active molecular orbitals: ------------------------------------------------------------------------ Index Eigenvalue Symmetry Index Eigenvalue Symmetry ------------------------------------------------------------------------ 1 -20.6243214 1 20 2.7658750 1 2 -1.4677556 1 21 3.2462340 1 3 -0.6993749 1 22 3.5347702 1 4 -0.5988883 1 23 3.9351116 1 5 -0.5120642 1 24 0.1919161 2 6 -20.6240338 2 25 0.3029262 2 7 -1.2066744 2 26 0.8174894 2 8 -0.7035948 2 27 1.1182842 2 9 -0.4749639 2 28 1.2141312 2 10 0.1873654 1 29 1.2814206 2 11 0.8193828 1 30 1.4625761 2 12 1.1399006 1 31 1.6416101 2 13 1.1531779 1 32 2.0073744 2 14 1.3428307 1 33 2.4248606 2 15 1.5112228 1 34 2.8973963 2 16 1.6763319 1 35 3.2851129 2 17 1.9514210 1 36 3.4329313 2 18 2.4177699 1 37 3.8921400 2 19 2.7415279 1 38 4.2341825 2 ------------------------------------------------------------------------ @CHECKOUT-I, Total execution time : 0.1300 seconds. in runit xvtran 0 GETMEM: Allocated 152 MB of memory in. Processing integrals for CCSD calculation. @GMOIAA-I, Processing MO integrals for spin case AA. @GMOIAA-I, Generation of integral list completed. TYPE NUMBER ---- -------- PPPP 47580 PPPH 56760 PPHH 17161 PHPH 9825 PHHH 5870 HHHH 535 TOTAL 137731 compressed abcd list will be used compressed abcd list will be used @FORMT2-I, Second-order MBPT correlation energies: ---------------------------------------------- E(SCF) = -150.783580154589 a.u. E2(AA) = -0.050041891012 a.u. E2(AB) = -0.291243474143 a.u. E2(TOT) = -0.391327256166 a.u. Total MBPT(2) energy = -151.174907410755 a.u. ---------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.04727 [ 3 3 25 25]-0.03409 [ 4 3 25 25]-0.02887 [ 3 4 25 25]-0.02887 [ 4 4 25 24] 0.02517 [ 4 4 24 25] 0.02517 [ 5 5 27 27]-0.02329 [ 9 9 12 12]-0.02119 [ 5 5 25 25]-0.02096 [ 5 4 27 25] 0.02074 [ 4 5 25 27] 0.02074 [ 9 4 12 25] 0.01877 [ 4 9 25 12] 0.01877 [ 9 3 12 25] 0.01766 [ 3 9 25 12] 0.01766 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.2794250062. ----------------------------------------------------------------------------- @CHECKOUT-I, Total execution time : 0.0500 seconds. in runit xintprc 0 GETMEM: Allocated 152 MB of memory in. CCSD energy will be calculated. Correlation energies computed from initial T amplitudes: Initial T amplitudes: Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.04727 [ 3 3 25 25]-0.03409 [ 4 3 25 25]-0.02887 [ 3 4 25 25]-0.02887 [ 4 4 25 24] 0.02517 [ 4 4 24 25] 0.02517 [ 5 5 27 27]-0.02329 [ 9 9 12 12]-0.02119 [ 5 5 25 25]-0.02096 [ 5 4 27 25] 0.02074 [ 4 5 25 27] 0.02074 [ 9 4 12 25] 0.01877 [ 4 9 25 12] 0.01877 [ 9 3 12 25] 0.01766 [ 3 9 25 12] 0.01766 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.2794250062. ----------------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0500419 a.u. The AB contribution to the correlation energy is: -0.2912435 a.u. The total correlation energy is -0.391327256166 a.u. W(mnij) AB contribution = 0.0557107346 a.u. W(abef) AB contribution = 0.0618901184 a.u. W(mbej) AB contribution = -0.1463028688 a.u. After 1 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0002054013 0.0093885988 8 24 T2 AA 0.0000026638 0.0040773374 9 4 25 12 T2 AB 0.0000010828-0.0042148481 5 5 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0446871 a.u. The AB contribution to the correlation energy is: -0.3035378 a.u. The total correlation energy is -0.392912087623 a.u. Convergence information after 1 iterations: Largest element of residual vector : 0.93885988E-02. Largest element of DIIS residual : 0.93885988E-02. W(mnij) AB contribution = 0.0623331491 a.u. W(abef) AB contribution = 0.0685855628 a.u. W(mbej) AB contribution = -0.1748718157 a.u. After 2 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000322204 0.0016150535 8 24 T2 AA 0.0000003379-0.0003135359 3 2 26 25 T2 AB 0.0000005303-0.0049393387 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0442902 a.u. The AB contribution to the correlation energy is: -0.3137598 a.u. The total correlation energy is -0.402340107764 a.u. Convergence information after 2 iterations: Largest element of residual vector : -0.49393387E-02. Largest element of DIIS residual : -0.49855388E-02. W(mnij) AB contribution = 0.0683840314 a.u. W(abef) AB contribution = 0.0753579796 a.u. W(mbej) AB contribution = -0.1951908456 a.u. After 3 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000263120 0.0019470806 8 24 T2 AA 0.0000002784 0.0004777362 9 4 25 12 T2 AB 0.0000001703-0.0012734718 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0437028 a.u. The AB contribution to the correlation energy is: -0.3161851 a.u. The total correlation energy is -0.403590760864 a.u. Convergence information after 3 iterations: Largest element of residual vector : 0.19470806E-02. Largest element of DIIS residual : 0.13793564E-02. W(mnij) AB contribution = 0.0709151364 a.u. W(abef) AB contribution = 0.0781482522 a.u. W(mbej) AB contribution = -0.2047945733 a.u. After 4 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000061059 0.0004493007 8 24 T2 AA 0.0000000460 0.0000694721 5 3 25 24 T2 AB 0.0000000460-0.0003132777 5 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0434398 a.u. The AB contribution to the correlation energy is: -0.3179842 a.u. The total correlation energy is -0.404863790595 a.u. Convergence information after 4 iterations: Largest element of residual vector : 0.44930069E-03. Largest element of DIIS residual : -0.25056762E-03. W(mnij) AB contribution = 0.0711826528 a.u. W(abef) AB contribution = 0.0785051501 a.u. W(mbej) AB contribution = -0.2059347273 a.u. After 5 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000035645-0.0002523636 8 25 T2 AA 0.0000000110 0.0000257242 5 4 25 24 T2 AB 0.0000000121 0.0000904225 5 4 25 24 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433903 a.u. The AB contribution to the correlation energy is: -0.3181520 a.u. The total correlation energy is -0.404932590011 a.u. Convergence information after 5 iterations: Largest element of residual vector : -0.25236361E-03. Largest element of DIIS residual : -0.19699103E-03. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01503 [ 4 14 ] 0.01035 [ 4 17 ]-0.00801 [ 3 13 ]-0.00761 [ 3 18 ] 0.00730 [ 4 12 ]-0.00729 [ 5 14 ] 0.00642 [ 3 10 ] 0.00612 [ 5 11 ] 0.00585 [ 9 24 ]-0.00584 [ 3 14 ] 0.00567 [ 2 10 ]-0.00517 [ 8 27 ] 0.00509 [ 7 25 ]-0.00495 [ 9 26 ] 0.00490 ----------------------------------------------------------------------------- Norm of T1AA vector ( 130 symmetry allowed elements): 0.0353491146. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05927 [ 3 3 25 25]-0.03875 [ 4 3 25 25]-0.03506 [ 3 4 25 25]-0.03506 [ 4 4 25 24] 0.03259 [ 4 4 24 25] 0.03259 [ 5 5 25 25]-0.03000 [ 5 5 27 27]-0.02439 [ 5 4 25 25]-0.02409 [ 4 5 25 25]-0.02409 [ 5 5 24 24]-0.02208 [ 4 4 24 24]-0.02200 [ 9 9 12 12]-0.02174 [ 5 4 24 25] 0.02031 [ 4 5 25 24] 0.02031 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.3135928396. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0712287222 a.u. W(abef) AB contribution = 0.0785750939 a.u. W(mbej) AB contribution = -0.2061429343 a.u. After 6 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000013168-0.0000945802 8 25 T2 AA 0.0000000044-0.0000071441 4 3 25 24 T2 AB 0.0000000046 0.0000358153 3 3 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433830 a.u. The AB contribution to the correlation energy is: -0.3181783 a.u. The total correlation energy is -0.404944376797 a.u. Convergence information after 6 iterations: Largest element of residual vector : -0.94580166E-04. Largest element of DIIS residual : -0.56242525E-04. W(mnij) AB contribution = 0.0712057189 a.u. W(abef) AB contribution = 0.0785531546 a.u. W(mbej) AB contribution = -0.2060677359 a.u. After 7 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000006284-0.0000486474 9 24 T2 AA 0.0000000022-0.0000045134 4 3 25 24 T2 AB 0.0000000016 0.0000126790 3 3 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433869 a.u. The AB contribution to the correlation energy is: -0.3181685 a.u. The total correlation energy is -0.404942184517 a.u. Convergence information after 7 iterations: Largest element of residual vector : -0.48647352E-04. Largest element of DIIS residual : 0.30523707E-04. W(mnij) AB contribution = 0.0712078397 a.u. W(abef) AB contribution = 0.0785555049 a.u. W(mbej) AB contribution = -0.2060707333 a.u. After 8 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000002531 0.0000239000 9 25 T2 AA 0.0000000007-0.0000018097 4 3 25 24 T2 AB 0.0000000007 0.0000047464 4 3 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433878 a.u. The AB contribution to the correlation energy is: -0.3181670 a.u. The total correlation energy is -0.404942540388 a.u. Convergence information after 8 iterations: Largest element of residual vector : 0.23900030E-04. Largest element of DIIS residual : 0.18508139E-04. W(mnij) AB contribution = 0.0712059289 a.u. W(abef) AB contribution = 0.0785526621 a.u. W(mbej) AB contribution = -0.2060622696 a.u. After 9 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000001366 0.0000127846 9 25 T2 AA 0.0000000003-0.0000004738 4 3 25 24 T2 AB 0.0000000003-0.0000034391 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433883 a.u. The AB contribution to the correlation energy is: -0.3181664 a.u. The total correlation energy is -0.404943020423 a.u. Convergence information after 9 iterations: Largest element of residual vector : 0.12784616E-04. Largest element of DIIS residual : 0.83961804E-05. W(mnij) AB contribution = 0.0712069541 a.u. W(abef) AB contribution = 0.0785537882 a.u. W(mbej) AB contribution = -0.2060655182 a.u. After 10 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000727 0.0000071307 9 25 T2 AA 0.0000000002 0.0000003642 5 3 25 24 T2 AB 0.0000000002-0.0000016204 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433882 a.u. The AB contribution to the correlation energy is: -0.3181666 a.u. The total correlation energy is -0.404943060122 a.u. Convergence information after 10 iterations: Largest element of residual vector : 0.71306654E-05. Largest element of DIIS residual : 0.28554022E-05. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01521 [ 4 14 ] 0.01034 [ 4 17 ]-0.00800 [ 3 13 ]-0.00760 [ 3 18 ] 0.00730 [ 4 12 ]-0.00729 [ 5 14 ] 0.00642 [ 9 24 ]-0.00614 [ 3 10 ] 0.00612 [ 5 11 ] 0.00586 [ 3 14 ] 0.00567 [ 2 10 ]-0.00514 [ 8 27 ] 0.00513 [ 7 25 ]-0.00498 [ 9 26 ] 0.00493 ----------------------------------------------------------------------------- Norm of T1AA vector ( 130 symmetry allowed elements): 0.0355179106. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05926 [ 3 3 25 25]-0.03865 [ 4 3 25 25]-0.03503 [ 3 4 25 25]-0.03503 [ 4 4 25 24] 0.03259 [ 4 4 24 25] 0.03259 [ 5 5 25 25]-0.03002 [ 5 5 27 27]-0.02438 [ 5 4 25 25]-0.02415 [ 4 5 25 25]-0.02415 [ 5 5 24 24]-0.02210 [ 4 4 24 24]-0.02201 [ 9 9 12 12]-0.02173 [ 5 4 24 25] 0.02036 [ 4 5 25 24] 0.02036 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.3135502426. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0712068351 a.u. W(abef) AB contribution = 0.0785536270 a.u. W(mbej) AB contribution = -0.2060651511 a.u. After 11 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000237 0.0000017473 9 25 T2 AA 0.0000000001 0.0000002205 5 3 25 24 T2 AB 0.0000000001-0.0000008991 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433882 a.u. The AB contribution to the correlation energy is: -0.3181667 a.u. The total correlation energy is -0.404943182392 a.u. Convergence information after 11 iterations: Largest element of residual vector : 0.17472665E-05. Largest element of DIIS residual : 0.80170305E-06. W(mnij) AB contribution = 0.0712069289 a.u. W(abef) AB contribution = 0.0785538285 a.u. W(mbej) AB contribution = -0.2060657484 a.u. After 12 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000070 0.0000005653 9 25 T2 AA 0.0000000000 0.0000000739 5 3 25 24 T2 AB 0.0000000000 0.0000001637 5 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433882 a.u. The AB contribution to the correlation energy is: -0.3181668 a.u. The total correlation energy is -0.404943153300 a.u. Convergence information after 12 iterations: Largest element of residual vector : 0.56529893E-06. Largest element of DIIS residual : -0.29290863E-06. W(mnij) AB contribution = 0.0712068872 a.u. W(abef) AB contribution = 0.0785537839 a.u. W(mbej) AB contribution = -0.2060656172 a.u. After 13 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000019-0.0000001292 4 10 T2 AA 0.0000000000-0.0000000210 9 4 25 12 T2 AB 0.0000000000-0.0000000942 5 5 24 24 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433882 a.u. The AB contribution to the correlation energy is: -0.3181668 a.u. The total correlation energy is -0.404943147627 a.u. Convergence information after 13 iterations: Largest element of residual vector : -0.12919720E-06. Largest element of DIIS residual : -0.83951385E-07. W(mnij) AB contribution = 0.0712068673 a.u. W(abef) AB contribution = 0.0785537618 a.u. W(mbej) AB contribution = -0.2060655423 a.u. After 14 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000010 0.0000000653 9 25 T2 AA 0.0000000000-0.0000000087 9 4 25 12 T2 AB 0.0000000000 0.0000000288 5 5 25 24 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433882 a.u. The AB contribution to the correlation energy is: -0.3181668 a.u. The total correlation energy is -0.404943142043 a.u. Convergence information after 14 iterations: Largest element of residual vector : 0.65308136E-07. Largest element of DIIS residual : 0.24608239E-07. W(mnij) AB contribution = 0.0712068583 a.u. W(abef) AB contribution = 0.0785537489 a.u. W(mbej) AB contribution = -0.2060655006 a.u. After 15 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000003 0.0000000214 9 25 T2 AA 0.0000000000 0.0000000016 8 4 25 10 T2 AB 0.0000000000-0.0000000081 5 5 24 24 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433882 a.u. The AB contribution to the correlation energy is: -0.3181668 a.u. The total correlation energy is -0.404943141443 a.u. Convergence information after 15 iterations: Largest element of residual vector : 0.21422960E-07. Largest element of DIIS residual : 0.16350389E-07. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01521 [ 4 14 ] 0.01034 [ 4 17 ]-0.00800 [ 3 13 ]-0.00760 [ 3 18 ] 0.00730 [ 4 12 ]-0.00729 [ 5 14 ] 0.00642 [ 9 24 ]-0.00615 [ 3 10 ] 0.00612 [ 5 11 ] 0.00586 [ 3 14 ] 0.00567 [ 2 10 ]-0.00514 [ 8 27 ] 0.00513 [ 7 25 ]-0.00498 [ 9 26 ] 0.00493 ----------------------------------------------------------------------------- Norm of T1AA vector ( 130 symmetry allowed elements): 0.0355177361. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05926 [ 3 3 25 25]-0.03865 [ 4 3 25 25]-0.03504 [ 3 4 25 25]-0.03504 [ 4 4 25 24] 0.03259 [ 4 4 24 25] 0.03259 [ 5 5 25 25]-0.03002 [ 5 5 27 27]-0.02438 [ 5 4 25 25]-0.02415 [ 4 5 25 25]-0.02415 [ 5 5 24 24]-0.02210 [ 4 4 24 24]-0.02201 [ 9 9 12 12]-0.02173 [ 5 4 24 25] 0.02035 [ 4 5 25 24] 0.02035 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.3135505748. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0712068580 a.u. W(abef) AB contribution = 0.0785537477 a.u. W(mbej) AB contribution = -0.2060654971 a.u. After 16 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000001 0.0000000095 9 25 T2 AA 0.0000000000-0.0000000008 5 4 25 24 T2 AB 0.0000000000-0.0000000030 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433882 a.u. The AB contribution to the correlation energy is: -0.3181668 a.u. The total correlation energy is -0.404943142440 a.u. Convergence information after 16 iterations: Largest element of residual vector : 0.94973441E-08. Largest element of DIIS residual : 0.67503622E-08. W(mnij) AB contribution = 0.0712068596 a.u. W(abef) AB contribution = 0.0785537497 a.u. W(mbej) AB contribution = -0.2060655031 a.u. After 17 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000001 0.0000000063 9 25 T2 AA 0.0000000000-0.0000000004 5 3 27 25 T2 AB 0.0000000000-0.0000000015 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433882 a.u. The AB contribution to the correlation energy is: -0.3181668 a.u. The total correlation energy is -0.404943142804 a.u. Convergence information after 17 iterations: Largest element of residual vector : 0.62540478E-08. Largest element of DIIS residual : 0.38679379E-08. W(mnij) AB contribution = 0.0712068604 a.u. W(abef) AB contribution = 0.0785537506 a.u. W(mbej) AB contribution = -0.2060655060 a.u. After 18 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000023 9 25 T2 AA 0.0000000000 0.0000000001 9 5 25 12 T2 AB 0.0000000000-0.0000000012 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433882 a.u. The AB contribution to the correlation energy is: -0.3181668 a.u. The total correlation energy is -0.404943143278 a.u. Convergence information after 18 iterations: Largest element of residual vector : 0.23225308E-08. Largest element of DIIS residual : 0.14352876E-08. W(mnij) AB contribution = 0.0712068607 a.u. W(abef) AB contribution = 0.0785537511 a.u. W(mbej) AB contribution = -0.2060655075 a.u. After 19 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000013 9 25 T2 AA 0.0000000000 0.0000000000 9 5 25 12 T2 AB 0.0000000000-0.0000000003 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433882 a.u. The AB contribution to the correlation energy is: -0.3181668 a.u. The total correlation energy is -0.404943143359 a.u. Convergence information after 19 iterations: Largest element of residual vector : 0.12817534E-08. Largest element of DIIS residual : 0.70597392E-09. W(mnij) AB contribution = 0.0712068608 a.u. W(abef) AB contribution = 0.0785537512 a.u. W(mbej) AB contribution = -0.2060655077 a.u. After 20 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000005 9 25 T2 AA 0.0000000000 0.0000000000 9 4 25 12 T2 AB 0.0000000000 0.0000000001 5 5 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433882 a.u. The AB contribution to the correlation energy is: -0.3181668 a.u. The total correlation energy is -0.404943143390 a.u. Convergence information after 20 iterations: Largest element of residual vector : 0.47043788E-09. Largest element of DIIS residual : -0.32329205E-09. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01521 [ 4 14 ] 0.01034 [ 4 17 ]-0.00800 [ 3 13 ]-0.00760 [ 3 18 ] 0.00730 [ 4 12 ]-0.00729 [ 5 14 ] 0.00642 [ 9 24 ]-0.00615 [ 3 10 ] 0.00612 [ 5 11 ] 0.00586 [ 3 14 ] 0.00567 [ 2 10 ]-0.00514 [ 8 27 ] 0.00513 [ 7 25 ]-0.00498 [ 9 26 ] 0.00493 ----------------------------------------------------------------------------- Norm of T1AA vector ( 130 symmetry allowed elements): 0.0355177487. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05926 [ 3 3 25 25]-0.03865 [ 4 3 25 25]-0.03504 [ 3 4 25 25]-0.03504 [ 4 4 25 24] 0.03259 [ 4 4 24 25] 0.03259 [ 5 5 25 25]-0.03002 [ 5 5 27 27]-0.02438 [ 5 4 25 25]-0.02415 [ 4 5 25 25]-0.02415 [ 5 5 24 24]-0.02210 [ 4 4 24 24]-0.02201 [ 9 9 12 12]-0.02173 [ 5 4 24 25] 0.02035 [ 4 5 25 24] 0.02035 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.3135505821. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0712068607 a.u. W(abef) AB contribution = 0.0785537511 a.u. W(mbej) AB contribution = -0.2060655076 a.u. After 21 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000002 9 25 T2 AA 0.0000000000 0.0000000000 4 3 25 24 T2 AB 0.0000000000 0.0000000001 5 5 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433882 a.u. The AB contribution to the correlation energy is: -0.3181668 a.u. The total correlation energy is -0.404943143375 a.u. Convergence information after 21 iterations: Largest element of residual vector : 0.20107307E-09. Largest element of DIIS residual : -0.75501580E-10. W(mnij) AB contribution = 0.0712068607 a.u. W(abef) AB contribution = 0.0785537511 a.u. W(mbej) AB contribution = -0.2060655074 a.u. After 22 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000-0.0000000001 9 24 T2 AA 0.0000000000 0.0000000000 4 3 25 24 T2 AB 0.0000000000 0.0000000000 5 5 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433882 a.u. The AB contribution to the correlation energy is: -0.3181668 a.u. The total correlation energy is -0.404943143361 a.u. Convergence information after 22 iterations: Largest element of residual vector : -0.51970079E-10. Largest element of DIIS residual : -0.24130890E-10. Amplitude equations converged in 22iterations. The AA contribution to the correlation energy is: -0.0433882 a.u. The AB contribution to the correlation energy is: -0.3181668 a.u. The total correlation energy is -0.404943143356 a.u. The CC iterations have converged. Summary of iterative solution of CC equations ----------------------------------------------------------- Correlation Total Iteration Energy Energy ----------------------------------------------------------- 0 -0.391327256166 -151.174907410755 DIIS 1 -0.392912087623 -151.176492242212 DIIS 2 -0.402340107764 -151.185920262353 DIIS 3 -0.403590760864 -151.187170915453 DIIS 4 -0.404863790595 -151.188443945183 DIIS 5 -0.404932590011 -151.188512744600 DIIS 6 -0.404944376797 -151.188524531386 DIIS 7 -0.404942184517 -151.188522339105 DIIS 8 -0.404942540388 -151.188522694977 DIIS 9 -0.404943020423 -151.188523175012 DIIS 10 -0.404943060122 -151.188523214711 DIIS 11 -0.404943182392 -151.188523336981 DIIS 12 -0.404943153300 -151.188523307889 DIIS 13 -0.404943147627 -151.188523302216 DIIS 14 -0.404943142043 -151.188523296632 DIIS 15 -0.404943141443 -151.188523296031 DIIS 16 -0.404943142440 -151.188523297029 DIIS 17 -0.404943142804 -151.188523297393 DIIS 18 -0.404943143278 -151.188523297867 DIIS 19 -0.404943143359 -151.188523297947 DIIS 20 -0.404943143390 -151.188523297979 DIIS 21 -0.404943143375 -151.188523297964 DIIS 22 -0.404943143356 -151.188523297945 DIIS ----------------------------------------------------------- A miracle has come to pass. The CC iterations have converged. @CHECKOUT-I, Total execution time : 2.9200 seconds. in runit xvcc 0 GETMEM: Allocated 152 MB of memory in. there are 1 more gradients @CHECKOUT-I, Total execution time : 0.0000 seconds. in runit xsymcor 0 1 O 8 15.99491 2 O 8 15.99491 3 H 1 1.00783 4 H 1 1.00783 Rotational constants (in cm-1): 0.8514526599 0.8841911369 9.9926562759 Rotational constants (in MHz): 25525.9121553070 26507.3871417066 299572.3406606736 ******************************************************************************** The full molecular point group is C2 . The largest Abelian subgroup of the full molecular point group is C2 . The computational point group is C2 . ******************************************************************************** There are 38 basis functions. @GEOPT-W, Archive file not created for single-point calculation. in runit xjoda 0 One- and two-electron integrals over symmetry-adapted AOs are calculated. Spherical harmonics are used. Integrals less than 0.10E-13 are neglected. Nuclear repulsion energy : 36.7866820969 a.u. required memory for a1 array 4027556 words required memory for a2 array 2092120 words GETMEM: Allocated 30 MB of memory in. @MOLECU-I, One electron integrals required 0.02000 seconds. @TWOEL-I, 31002 integrals of symmetry type I I I I @TWOEL-I, 55925 integrals of symmetry type I J I J @TWOEL-I, 30812 integrals of symmetry type I I J J @TWOEL-I, Total number of 2-e integrals 117739. @MOLECU-I, Two electron integrals required 0.33000 seconds. @CHECKOUT-I, Total execution time : 0.3500 seconds. in runit xvmol 0 GETMEM: Allocated 152 MB of memory in. @CHECKOUT-I, Total execution time : 0.0100 seconds. in runit xvmol2ja 0 There are 38 functions in the AO basis. There are 2 irreducible representations. Irrep # of functions 1 19 2 19 Parameters for SCF calculation: SCF reference function: RHF Maximum number of iterations: 150 Full symmetry point group: C2 Computational point group: C2 Initial density matrix: MOREAD SCF convergence tolerance: 10**(-10) DIIS convergence acceleration: ON Latest start for DIIS: 8 DIIS order: 6 Memory information: 122531 words required. Fock matrices are constructed from AO integral file. GETMEM: Allocated 0 MB of memory in. Initialization and symmetry analysis required 0.010 seconds. @INITGES-I, Occupancies from core Hamiltonian: Alpha population by irrep: 5 4 Beta population by irrep: 5 4 -------------------------------------------------------------------- Iteration Total Energy Largest Density Difference -------------------------------------------------------------------- processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 0 36.7866820969 0.0000000000D+00 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 1 -139.4528733718 0.4618970202D+01 largest error matrix element: 0.1879968381D+01 norm of error vector: 0.7744828840D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 2 -142.7162352827 0.4337351273D+01 largest error matrix element: -0.1474189409D+01 norm of error vector: 0.6997997290D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 3 -148.1482320741 0.4219305324D+01 largest error matrix element: 0.1128116421D+01 norm of error vector: 0.4957684178D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 4 -149.9640617037 0.1628466388D+01 largest error matrix element: 0.7128496458D+00 norm of error vector: 0.2947180073D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 5 -150.5856469631 0.6890184297D+00 largest error matrix element: -0.3540588282D+00 norm of error vector: 0.1491981462D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 6 -150.7371632222 0.4265120234D+00 largest error matrix element: 0.1905888906D+00 norm of error vector: 0.7217819065D+00 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 7 -150.7731528324 0.1776180733D+00 largest error matrix element: 0.8502906879D-01 norm of error vector: 0.3450977671D+00 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 8 -150.7836030291 0.6633929095D-01 largest error matrix element: -0.8072119398D-03 norm of error vector: 0.4300166437D-02 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 9 -150.7836101762 0.1008281826D-02 largest error matrix element: -0.4584321052D-03 norm of error vector: 0.1470511612D-02 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 10 -150.7836112402 0.6673798651D-03 largest error matrix element: 0.1892175158D-03 norm of error vector: 0.4267306052D-03 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 11 -150.7836113421 0.2936068031D-03 largest error matrix element: -0.7493784068D-04 norm of error vector: 0.1605640970D-03 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 12 -150.7836113604 0.1572228260D-03 largest error matrix element: -0.1539244448D-04 norm of error vector: 0.4342707915D-04 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 13 -150.7836113615 0.3372788114D-04 largest error matrix element: -0.2724411595D-05 norm of error vector: 0.8577662015D-05 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 14 -150.7836113616 0.6689219491D-05 largest error matrix element: -0.4241683344D-06 norm of error vector: 0.1909077472D-05 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 15 -150.7836113616 0.4820896826D-06 largest error matrix element: -0.8993359127D-07 norm of error vector: 0.5359979155D-06 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 16 -150.7836113616 0.1842318078D-06 largest error matrix element: -0.1991184752D-07 norm of error vector: 0.8726878283D-07 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 17 -150.7836113616 0.2130968524D-07 largest error matrix element: -0.6051103145D-08 norm of error vector: 0.2966905955D-07 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 18 -150.7836113616 0.6407237851D-08 largest error matrix element: -0.2318168633D-08 norm of error vector: 0.9418915931D-08 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 19 -150.7836113616 0.3417513494D-08 largest error matrix element: 0.8469680852D-09 norm of error vector: 0.2219591372D-08 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 20 -150.7836113616 0.1300908263D-08 largest error matrix element: 0.3215073188D-09 norm of error vector: 0.7090538225D-09 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 21 -150.7836113616 0.4740273243D-09 largest error matrix element: -0.1373170065D-09 norm of error vector: 0.3089633467D-09 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 22 -150.7836113616 0.2659843804D-09 largest error matrix element: -0.3474704491D-10 norm of error vector: 0.9799866049D-10 current occupation vector 5 4 5 4 SCF has converged. processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. E(SCF)= -150.7836113616 0.7782322703D-10 Eigenvector printing suppressed. @PUTMOS-I, Writing converged MOs to NEWMOS. @PUTMOS-I, Symmetry 1 Full 4 Partial 3 @PUTMOS-I, Symmetry 2 Full 4 Partial 3 @PUTMOS-I, NEWMOS already exists and will be deleted. @PRJDEN-I, Analyzing reference function density. Trace of projected alpha density matrix = 1.000000000 Alpha part of wavefunction is symmetric. ORBITAL EIGENVALUES (ALPHA) (1H = 27.2116089 eV) MO # E(hartree) E(eV) FULLSYM COMPSYM ---- -------------------- -------------------- ------- --------- 1 1 -20.6242904830 -561.2201261890 A A (1) 2 20 -20.6240027040 -561.2122952588 B B (2) 3 2 -1.4678586753 -39.9427961733 A A (1) 4 21 -1.2067181565 -32.8367425113 B B (2) 5 22 -0.7036130314 -19.1464426174 B B (2) 6 3 -0.6995181108 -19.0350132406 A A (1) 7 4 -0.5989481911 -16.2983439202 A A (1) 8 5 -0.5120312300 -13.9331935696 A A (1) 9 23 -0.4749571651 -12.9243486138 B B (2) +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 10 6 0.1874021065 5.0995128259 A A (1) 11 24 0.1919437884 5.2230992977 B B (2) 12 25 0.3030771191 8.2472160266 B B (2) 13 26 0.8176163328 22.2486558666 B B (2) 14 7 0.8195554969 22.3014236436 A A (1) 15 27 1.1182922438 30.4305311589 B B (2) 16 8 1.1399266056 31.0192369514 A A (1) 17 9 1.1532158430 31.3808584830 A A (1) 18 28 1.2141742100 33.0396337222 B B (2) 19 29 1.2813931551 34.8687693672 B B (2) 20 10 1.3427769048 36.5391199549 A A (1) 21 30 1.4626935280 39.8022442057 B B (2) 22 11 1.5112262735 41.1228982940 A A (1) 23 31 1.6416760318 44.6726460964 B B (2) 24 12 1.6763557001 45.6163356666 A A (1) 25 13 1.9513868753 53.1003764374 A A (1) 26 32 2.0073919601 54.6243649018 B B (2) 27 14 2.4182228593 65.8037346496 A A (1) 28 33 2.4252952419 65.9961855574 B B (2) 29 15 2.7415725181 74.6025990965 A A (1) 30 16 2.7659427871 75.2657533261 A A (1) 31 34 2.8972736623 78.8394777363 B B (2) 32 17 3.2463296010 88.3378514197 A A (1) 33 35 3.2853403972 89.3993979478 B B (2) 34 36 3.4332722921 93.4248628151 B B (2) 35 18 3.5350929354 96.1955663362 A A (1) 36 37 3.8923502210 105.9171118627 B B (2) 37 19 3.9353552569 107.0873480822 A A (1) 38 38 4.2343669493 115.2239373085 B B (2) VSCF finished. @CHECKOUT-I, Total execution time : 0.1600 seconds. in runit xvscf 0 GETMEM: Allocated 152 MB of memory in. Full RHF integral transformation Transformation of IIII integrals : 1 pass through the AO integral file was required. 31002 AO integrals were read. 36290 MO integrals were written to HF2. Transformation of IIJJ integrals : 1 pass through the AO integral file was required. 30812 AO integrals were read. 36100 MO integrals were written to HF2. Transformation of IJIJ integrals : 1 pass through the AO integral file was required. 55925 AO integrals were read. 65341 MO integrals were written to HF2. Summary of active molecular orbitals: ------------------------------------------------------------------------ Index Eigenvalue Symmetry Index Eigenvalue Symmetry ------------------------------------------------------------------------ 1 -20.6242905 1 20 2.7659428 1 2 -1.4678587 1 21 3.2463296 1 3 -0.6995181 1 22 3.5350929 1 4 -0.5989482 1 23 3.9353553 1 5 -0.5120312 1 24 0.1919438 2 6 -20.6240027 2 25 0.3030771 2 7 -1.2067182 2 26 0.8176163 2 8 -0.7036130 2 27 1.1182922 2 9 -0.4749572 2 28 1.2141742 2 10 0.1874021 1 29 1.2813932 2 11 0.8195555 1 30 1.4626935 2 12 1.1399266 1 31 1.6416760 2 13 1.1532158 1 32 2.0073920 2 14 1.3427769 1 33 2.4252952 2 15 1.5112263 1 34 2.8972737 2 16 1.6763557 1 35 3.2853404 2 17 1.9513869 1 36 3.4332723 2 18 2.4182229 1 37 3.8923502 2 19 2.7415725 1 38 4.2343669 2 ------------------------------------------------------------------------ @CHECKOUT-I, Total execution time : 0.1300 seconds. in runit xvtran 0 GETMEM: Allocated 152 MB of memory in. Processing integrals for CCSD calculation. @GMOIAA-I, Processing MO integrals for spin case AA. @GMOIAA-I, Generation of integral list completed. TYPE NUMBER ---- -------- PPPP 47580 PPPH 56760 PPHH 17161 PHPH 9825 PHHH 5870 HHHH 535 TOTAL 137731 compressed abcd list will be used compressed abcd list will be used @FORMT2-I, Second-order MBPT correlation energies: ---------------------------------------------- E(SCF) = -150.783611361576 a.u. E2(AA) = -0.050038669498 a.u. E2(AB) = -0.291215996112 a.u. E2(TOT) = -0.391293335107 a.u. Total MBPT(2) energy = -151.174904696683 a.u. ---------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.04724 [ 3 3 25 25]-0.03411 [ 4 3 25 25]-0.02886 [ 3 4 25 25]-0.02886 [ 4 4 25 24] 0.02514 [ 4 4 24 25] 0.02514 [ 5 5 27 27]-0.02329 [ 9 9 12 12]-0.02119 [ 5 5 25 25]-0.02096 [ 5 4 27 25] 0.02073 [ 4 5 25 27] 0.02073 [ 9 4 12 25] 0.01876 [ 4 9 25 12] 0.01876 [ 9 3 12 25] 0.01767 [ 3 9 25 12] 0.01767 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.2793847395. ----------------------------------------------------------------------------- @CHECKOUT-I, Total execution time : 0.0500 seconds. in runit xintprc 0 GETMEM: Allocated 152 MB of memory in. CCSD energy will be calculated. Correlation energies computed from initial T amplitudes: Initial T amplitudes: Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.04724 [ 3 3 25 25]-0.03411 [ 4 3 25 25]-0.02886 [ 3 4 25 25]-0.02886 [ 4 4 25 24] 0.02514 [ 4 4 24 25] 0.02514 [ 5 5 27 27]-0.02329 [ 9 9 12 12]-0.02119 [ 5 5 25 25]-0.02096 [ 5 4 27 25] 0.02073 [ 4 5 25 27] 0.02073 [ 9 4 12 25] 0.01876 [ 4 9 25 12] 0.01876 [ 9 3 12 25] 0.01767 [ 3 9 25 12] 0.01767 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.2793847395. ----------------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0500387 a.u. The AB contribution to the correlation energy is: -0.2912160 a.u. The total correlation energy is -0.391293335107 a.u. W(mnij) AB contribution = 0.0556995651 a.u. W(abef) AB contribution = 0.0618741204 a.u. W(mbej) AB contribution = -0.1462715952 a.u. After 1 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0002053002 0.0093828902 8 24 T2 AA 0.0000026624 0.0040733772 9 4 25 12 T2 AB 0.0000010825-0.0042155325 5 5 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0446866 a.u. The AB contribution to the correlation energy is: -0.3035147 a.u. The total correlation energy is -0.392887864153 a.u. Convergence information after 1 iterations: Largest element of residual vector : 0.93828902E-02. Largest element of DIIS residual : 0.93828902E-02. W(mnij) AB contribution = 0.0623224281 a.u. W(abef) AB contribution = 0.0685704435 a.u. W(mbej) AB contribution = -0.1748371365 a.u. After 2 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000322081 0.0016142103 8 24 T2 AA 0.0000003378-0.0003136396 3 2 26 25 T2 AB 0.0000005300-0.0049332419 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0442893 a.u. The AB contribution to the correlation energy is: -0.3137314 a.u. The total correlation energy is -0.402310004654 a.u. Convergence information after 2 iterations: Largest element of residual vector : -0.49332419E-02. Largest element of DIIS residual : -0.49792870E-02. W(mnij) AB contribution = 0.0683706652 a.u. W(abef) AB contribution = 0.0753393042 a.u. W(mbej) AB contribution = -0.1951468674 a.u. After 3 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000262945 0.0019455797 8 24 T2 AA 0.0000002782 0.0004772809 9 4 25 12 T2 AB 0.0000001702-0.0012712748 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0437023 a.u. The AB contribution to the correlation energy is: -0.3161565 a.u. The total correlation energy is -0.403561017802 a.u. Convergence information after 3 iterations: Largest element of residual vector : 0.19455797E-02. Largest element of DIIS residual : 0.13784377E-02. W(mnij) AB contribution = 0.0708987516 a.u. W(abef) AB contribution = 0.0781260412 a.u. W(mbej) AB contribution = -0.2047388843 a.u. After 4 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000061032 0.0004490549 8 24 T2 AA 0.0000000460 0.0000693955 5 3 25 24 T2 AB 0.0000000460-0.0003131390 5 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0434395 a.u. The AB contribution to the correlation energy is: -0.3179537 a.u. The total correlation energy is -0.404832665107 a.u. Convergence information after 4 iterations: Largest element of residual vector : 0.44905487E-03. Largest element of DIIS residual : -0.25055262E-03. W(mnij) AB contribution = 0.0711659724 a.u. W(abef) AB contribution = 0.0784825190 a.u. W(mbej) AB contribution = -0.2058777047 a.u. After 5 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000035627-0.0002523117 8 25 T2 AA 0.0000000110 0.0000256579 5 4 25 24 T2 AB 0.0000000121 0.0000903146 5 4 25 24 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433900 a.u. The AB contribution to the correlation energy is: -0.3181213 a.u. The total correlation energy is -0.404901397886 a.u. Convergence information after 5 iterations: Largest element of residual vector : -0.25231167E-03. Largest element of DIIS residual : -0.19688461E-03. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01502 [ 4 14 ] 0.01034 [ 4 17 ]-0.00800 [ 3 13 ]-0.00761 [ 3 18 ] 0.00730 [ 4 12 ]-0.00729 [ 5 14 ] 0.00642 [ 3 10 ] 0.00611 [ 5 11 ] 0.00586 [ 9 24 ]-0.00584 [ 3 14 ] 0.00567 [ 2 10 ]-0.00517 [ 8 27 ] 0.00510 [ 7 25 ]-0.00495 [ 9 26 ] 0.00490 ----------------------------------------------------------------------------- Norm of T1AA vector ( 130 symmetry allowed elements): 0.0353317940. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05922 [ 3 3 25 25]-0.03877 [ 4 3 25 25]-0.03506 [ 3 4 25 25]-0.03506 [ 4 4 25 24] 0.03255 [ 4 4 24 25] 0.03255 [ 5 5 25 25]-0.03001 [ 5 5 27 27]-0.02439 [ 5 4 25 25]-0.02408 [ 4 5 25 25]-0.02408 [ 5 5 24 24]-0.02206 [ 4 4 24 24]-0.02197 [ 9 9 12 12]-0.02173 [ 5 4 24 25] 0.02028 [ 4 5 25 24] 0.02028 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.3135409493. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0712119667 a.u. W(abef) AB contribution = 0.0785523564 a.u. W(mbej) AB contribution = -0.2060855761 a.u. After 6 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000013157-0.0000945305 8 25 T2 AA 0.0000000044-0.0000071598 4 3 25 24 T2 AB 0.0000000046 0.0000357928 3 3 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433828 a.u. The AB contribution to the correlation energy is: -0.3181476 a.u. The total correlation energy is -0.404913171095 a.u. Convergence information after 6 iterations: Largest element of residual vector : -0.94530495E-04. Largest element of DIIS residual : -0.56065685E-04. W(mnij) AB contribution = 0.0711889809 a.u. W(abef) AB contribution = 0.0785304349 a.u. W(mbej) AB contribution = -0.2060104316 a.u. After 7 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000006279-0.0000486477 9 24 T2 AA 0.0000000022-0.0000045026 4 3 25 24 T2 AB 0.0000000016 0.0000126736 3 3 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433866 a.u. The AB contribution to the correlation energy is: -0.3181378 a.u. The total correlation energy is -0.404910979362 a.u. Convergence information after 7 iterations: Largest element of residual vector : -0.48647745E-04. Largest element of DIIS residual : 0.30457694E-04. W(mnij) AB contribution = 0.0711910942 a.u. W(abef) AB contribution = 0.0785327783 a.u. W(mbej) AB contribution = -0.2060134101 a.u. After 8 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000002528 0.0000238791 9 25 T2 AA 0.0000000007-0.0000018107 4 3 25 24 T2 AB 0.0000000007 0.0000047384 4 3 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433875 a.u. The AB contribution to the correlation energy is: -0.3181363 a.u. The total correlation energy is -0.404911333829 a.u. Convergence information after 8 iterations: Largest element of residual vector : 0.23879094E-04. Largest element of DIIS residual : 0.18501269E-04. W(mnij) AB contribution = 0.0711891869 a.u. W(abef) AB contribution = 0.0785299403 a.u. W(mbej) AB contribution = -0.2060049600 a.u. After 9 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000001364 0.0000127642 9 25 T2 AA 0.0000000003-0.0000004721 4 3 25 24 T2 AB 0.0000000003-0.0000034375 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433881 a.u. The AB contribution to the correlation energy is: -0.3181357 a.u. The total correlation energy is -0.404911812747 a.u. Convergence information after 9 iterations: Largest element of residual vector : 0.12764213E-04. Largest element of DIIS residual : 0.83835768E-05. W(mnij) AB contribution = 0.0711902109 a.u. W(abef) AB contribution = 0.0785310648 a.u. W(mbej) AB contribution = -0.2060082046 a.u. After 10 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000726 0.0000071219 9 25 T2 AA 0.0000000002 0.0000003636 5 3 25 24 T2 AB 0.0000000002-0.0000016179 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433880 a.u. The AB contribution to the correlation energy is: -0.3181359 a.u. The total correlation energy is -0.404911852984 a.u. Convergence information after 10 iterations: Largest element of residual vector : 0.71218901E-05. Largest element of DIIS residual : 0.28522220E-05. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01520 [ 4 14 ] 0.01033 [ 4 17 ]-0.00800 [ 3 13 ]-0.00760 [ 3 18 ] 0.00730 [ 4 12 ]-0.00729 [ 5 14 ] 0.00641 [ 9 24 ]-0.00615 [ 3 10 ] 0.00611 [ 5 11 ] 0.00586 [ 3 14 ] 0.00567 [ 2 10 ]-0.00515 [ 8 27 ] 0.00513 [ 7 25 ]-0.00497 [ 9 26 ] 0.00493 ----------------------------------------------------------------------------- Norm of T1AA vector ( 130 symmetry allowed elements): 0.0355004827. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05921 [ 3 3 25 25]-0.03868 [ 4 3 25 25]-0.03503 [ 3 4 25 25]-0.03503 [ 4 4 25 24] 0.03255 [ 4 4 24 25] 0.03255 [ 5 5 25 25]-0.03002 [ 5 5 27 27]-0.02439 [ 5 4 25 25]-0.02414 [ 4 5 25 25]-0.02414 [ 5 5 24 24]-0.02207 [ 4 4 24 24]-0.02197 [ 9 9 12 12]-0.02173 [ 5 4 24 25] 0.02033 [ 4 5 25 24] 0.02033 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.3134983705. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0711900931 a.u. W(abef) AB contribution = 0.0785309050 a.u. W(mbej) AB contribution = -0.2060078415 a.u. After 11 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000236 0.0000017449 9 25 T2 AA 0.0000000001 0.0000002203 5 3 25 24 T2 AB 0.0000000001-0.0000008969 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433880 a.u. The AB contribution to the correlation energy is: -0.3181360 a.u. The total correlation energy is -0.404911975311 a.u. Convergence information after 11 iterations: Largest element of residual vector : 0.17448883E-05. Largest element of DIIS residual : 0.79998782E-06. W(mnij) AB contribution = 0.0711901869 a.u. W(abef) AB contribution = 0.0785311063 a.u. W(mbej) AB contribution = -0.2060084381 a.u. After 12 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000070 0.0000005642 9 25 T2 AA 0.0000000000 0.0000000738 5 3 25 24 T2 AB 0.0000000000 0.0000001631 5 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433879 a.u. The AB contribution to the correlation energy is: -0.3181361 a.u. The total correlation energy is -0.404911946292 a.u. Convergence information after 12 iterations: Largest element of residual vector : 0.56422060E-06. Largest element of DIIS residual : -0.29154538E-06. W(mnij) AB contribution = 0.0711901453 a.u. W(abef) AB contribution = 0.0785310618 a.u. W(mbej) AB contribution = -0.2060083072 a.u. After 13 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000019-0.0000001292 4 10 T2 AA 0.0000000000-0.0000000209 9 4 25 12 T2 AB 0.0000000000-0.0000000941 5 5 24 24 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433879 a.u. The AB contribution to the correlation energy is: -0.3181361 a.u. The total correlation energy is -0.404911940641 a.u. Convergence information after 13 iterations: Largest element of residual vector : -0.12924469E-06. Largest element of DIIS residual : -0.83860531E-07. W(mnij) AB contribution = 0.0711901254 a.u. W(abef) AB contribution = 0.0785310398 a.u. W(mbej) AB contribution = -0.2060082325 a.u. After 14 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000010 0.0000000652 9 25 T2 AA 0.0000000000-0.0000000087 9 4 25 12 T2 AB 0.0000000000 0.0000000288 5 5 25 24 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433879 a.u. The AB contribution to the correlation energy is: -0.3181361 a.u. The total correlation energy is -0.404911935058 a.u. Convergence information after 14 iterations: Largest element of residual vector : 0.65177505E-07. Largest element of DIIS residual : 0.24536720E-07. W(mnij) AB contribution = 0.0711901164 a.u. W(abef) AB contribution = 0.0785310269 a.u. W(mbej) AB contribution = -0.2060081909 a.u. After 15 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000003 0.0000000214 9 25 T2 AA 0.0000000000 0.0000000016 8 4 25 10 T2 AB 0.0000000000-0.0000000081 5 5 24 24 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433879 a.u. The AB contribution to the correlation energy is: -0.3181361 a.u. The total correlation energy is -0.404911934456 a.u. Convergence information after 15 iterations: Largest element of residual vector : 0.21401876E-07. Largest element of DIIS residual : 0.16343976E-07. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01520 [ 4 14 ] 0.01033 [ 4 17 ]-0.00800 [ 3 13 ]-0.00760 [ 3 18 ] 0.00730 [ 4 12 ]-0.00729 [ 5 14 ] 0.00641 [ 9 24 ]-0.00615 [ 3 10 ] 0.00611 [ 5 11 ] 0.00586 [ 3 14 ] 0.00567 [ 2 10 ]-0.00515 [ 8 27 ] 0.00513 [ 7 25 ]-0.00497 [ 9 26 ] 0.00493 ----------------------------------------------------------------------------- Norm of T1AA vector ( 130 symmetry allowed elements): 0.0355003083. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05922 [ 3 3 25 25]-0.03868 [ 4 3 25 25]-0.03503 [ 3 4 25 25]-0.03503 [ 4 4 25 24] 0.03255 [ 4 4 24 25] 0.03255 [ 5 5 25 25]-0.03002 [ 5 5 27 27]-0.02439 [ 5 4 25 25]-0.02414 [ 4 5 25 25]-0.02414 [ 5 5 24 24]-0.02207 [ 4 4 24 24]-0.02197 [ 9 9 12 12]-0.02173 [ 5 4 24 25] 0.02032 [ 4 5 25 24] 0.02032 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.3134987025. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0711901161 a.u. W(abef) AB contribution = 0.0785310257 a.u. W(mbej) AB contribution = -0.2060081874 a.u. After 16 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000001 0.0000000095 9 25 T2 AA 0.0000000000-0.0000000008 5 4 25 24 T2 AB 0.0000000000-0.0000000030 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433879 a.u. The AB contribution to the correlation energy is: -0.3181361 a.u. The total correlation energy is -0.404911935454 a.u. Convergence information after 16 iterations: Largest element of residual vector : 0.94694081E-08. Largest element of DIIS residual : 0.67345768E-08. W(mnij) AB contribution = 0.0711901177 a.u. W(abef) AB contribution = 0.0785310277 a.u. W(mbej) AB contribution = -0.2060081934 a.u. After 17 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000001 0.0000000062 9 25 T2 AA 0.0000000000-0.0000000004 5 3 27 25 T2 AB 0.0000000000-0.0000000015 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433879 a.u. The AB contribution to the correlation energy is: -0.3181361 a.u. The total correlation energy is -0.404911935818 a.u. Convergence information after 17 iterations: Largest element of residual vector : 0.62415456E-08. Largest element of DIIS residual : 0.38601957E-08. W(mnij) AB contribution = 0.0711901185 a.u. W(abef) AB contribution = 0.0785310286 a.u. W(mbej) AB contribution = -0.2060081963 a.u. After 18 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000023 9 25 T2 AA 0.0000000000 0.0000000001 9 5 25 12 T2 AB 0.0000000000-0.0000000012 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433879 a.u. The AB contribution to the correlation energy is: -0.3181361 a.u. The total correlation energy is -0.404911936291 a.u. Convergence information after 18 iterations: Largest element of residual vector : 0.23172746E-08. Largest element of DIIS residual : 0.14338284E-08. W(mnij) AB contribution = 0.0711901188 a.u. W(abef) AB contribution = 0.0785310291 a.u. W(mbej) AB contribution = -0.2060081978 a.u. After 19 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000013 9 25 T2 AA 0.0000000000 0.0000000000 9 5 25 12 T2 AB 0.0000000000-0.0000000003 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433879 a.u. The AB contribution to the correlation energy is: -0.3181361 a.u. The total correlation energy is -0.404911936372 a.u. Convergence information after 19 iterations: Largest element of residual vector : 0.12774189E-08. Largest element of DIIS residual : 0.70265306E-09. W(mnij) AB contribution = 0.0711901189 a.u. W(abef) AB contribution = 0.0785310291 a.u. W(mbej) AB contribution = -0.2060081980 a.u. After 20 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000005 9 25 T2 AA 0.0000000000 0.0000000000 9 4 25 12 T2 AB 0.0000000000 0.0000000001 5 5 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433879 a.u. The AB contribution to the correlation energy is: -0.3181361 a.u. The total correlation energy is -0.404911936403 a.u. Convergence information after 20 iterations: Largest element of residual vector : 0.46935001E-09. Largest element of DIIS residual : -0.32155573E-09. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01520 [ 4 14 ] 0.01033 [ 4 17 ]-0.00800 [ 3 13 ]-0.00760 [ 3 18 ] 0.00730 [ 4 12 ]-0.00729 [ 5 14 ] 0.00641 [ 9 24 ]-0.00615 [ 3 10 ] 0.00611 [ 5 11 ] 0.00586 [ 3 14 ] 0.00567 [ 2 10 ]-0.00515 [ 8 27 ] 0.00513 [ 7 25 ]-0.00497 [ 9 26 ] 0.00493 ----------------------------------------------------------------------------- Norm of T1AA vector ( 130 symmetry allowed elements): 0.0355003208. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05922 [ 3 3 25 25]-0.03868 [ 4 3 25 25]-0.03503 [ 3 4 25 25]-0.03503 [ 4 4 25 24] 0.03255 [ 4 4 24 25] 0.03255 [ 5 5 25 25]-0.03002 [ 5 5 27 27]-0.02439 [ 5 4 25 25]-0.02414 [ 4 5 25 25]-0.02414 [ 5 5 24 24]-0.02207 [ 4 4 24 24]-0.02197 [ 9 9 12 12]-0.02173 [ 5 4 24 25] 0.02032 [ 4 5 25 24] 0.02032 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.3134987098. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0711901188 a.u. W(abef) AB contribution = 0.0785310291 a.u. W(mbej) AB contribution = -0.2060081979 a.u. After 21 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000002 9 25 T2 AA 0.0000000000 0.0000000000 4 3 25 24 T2 AB 0.0000000000 0.0000000001 5 5 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433879 a.u. The AB contribution to the correlation energy is: -0.3181361 a.u. The total correlation energy is -0.404911936388 a.u. Convergence information after 21 iterations: Largest element of residual vector : 0.20009810E-09. Largest element of DIIS residual : -0.75391777E-10. W(mnij) AB contribution = 0.0711901188 a.u. W(abef) AB contribution = 0.0785310290 a.u. W(mbej) AB contribution = -0.2060081977 a.u. After 22 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000-0.0000000001 9 24 T2 AA 0.0000000000 0.0000000000 4 3 25 24 T2 AB 0.0000000000 0.0000000000 5 5 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433879 a.u. The AB contribution to the correlation energy is: -0.3181361 a.u. The total correlation energy is -0.404911936374 a.u. Convergence information after 22 iterations: Largest element of residual vector : -0.51598241E-10. Largest element of DIIS residual : -0.23916159E-10. Amplitude equations converged in 22iterations. The AA contribution to the correlation energy is: -0.0433879 a.u. The AB contribution to the correlation energy is: -0.3181361 a.u. The total correlation energy is -0.404911936369 a.u. The CC iterations have converged. Summary of iterative solution of CC equations ----------------------------------------------------------- Correlation Total Iteration Energy Energy ----------------------------------------------------------- 0 -0.391293335107 -151.174904696683 DIIS 1 -0.392887864153 -151.176499225729 DIIS 2 -0.402310004654 -151.185921366230 DIIS 3 -0.403561017802 -151.187172379378 DIIS 4 -0.404832665107 -151.188444026683 DIIS 5 -0.404901397886 -151.188512759463 DIIS 6 -0.404913171095 -151.188524532672 DIIS 7 -0.404910979362 -151.188522340938 DIIS 8 -0.404911333829 -151.188522695405 DIIS 9 -0.404911812747 -151.188523174324 DIIS 10 -0.404911852984 -151.188523214560 DIIS 11 -0.404911975311 -151.188523336887 DIIS 12 -0.404911946292 -151.188523307868 DIIS 13 -0.404911940641 -151.188523302217 DIIS 14 -0.404911935058 -151.188523296634 DIIS 15 -0.404911934456 -151.188523296033 DIIS 16 -0.404911935454 -151.188523297030 DIIS 17 -0.404911935818 -151.188523297394 DIIS 18 -0.404911936291 -151.188523297868 DIIS 19 -0.404911936372 -151.188523297948 DIIS 20 -0.404911936403 -151.188523297979 DIIS 21 -0.404911936388 -151.188523297964 DIIS 22 -0.404911936369 -151.188523297945 DIIS ----------------------------------------------------------- A miracle has come to pass. The CC iterations have converged. @CHECKOUT-I, Total execution time : 2.8800 seconds. in runit xvcc 0 GETMEM: Allocated 152 MB of memory in. there are 1 more gradients @CHECKOUT-I, Total execution time : 0.0000 seconds. in runit xsymcor 0 1 O 8 15.99491 2 O 8 15.99491 3 H 1 1.00783 4 H 1 1.00783 Rotational constants (in cm-1): 0.8513531716 0.8841278096 9.9870438597 Rotational constants (in MHz): 25522.9295698772 26505.4886351666 299404.0846313281 ******************************************************************************** The full molecular point group is C2 . The largest Abelian subgroup of the full molecular point group is C2 . The computational point group is C2 . ******************************************************************************** There are 38 basis functions. @GEOPT-W, Archive file not created for single-point calculation. in runit xjoda 0 One- and two-electron integrals over symmetry-adapted AOs are calculated. Spherical harmonics are used. Integrals less than 0.10E-13 are neglected. Nuclear repulsion energy : 36.7834921464 a.u. required memory for a1 array 4027556 words required memory for a2 array 2092120 words GETMEM: Allocated 30 MB of memory in. @MOLECU-I, One electron integrals required 0.01000 seconds. @TWOEL-I, 31002 integrals of symmetry type I I I I @TWOEL-I, 55925 integrals of symmetry type I J I J @TWOEL-I, 30812 integrals of symmetry type I I J J @TWOEL-I, Total number of 2-e integrals 117739. @MOLECU-I, Two electron integrals required 0.33000 seconds. @CHECKOUT-I, Total execution time : 0.3500 seconds. in runit xvmol 0 GETMEM: Allocated 152 MB of memory in. @CHECKOUT-I, Total execution time : 0.0100 seconds. in runit xvmol2ja 0 There are 38 functions in the AO basis. There are 2 irreducible representations. Irrep # of functions 1 19 2 19 Parameters for SCF calculation: SCF reference function: RHF Maximum number of iterations: 150 Full symmetry point group: C2 Computational point group: C2 Initial density matrix: MOREAD SCF convergence tolerance: 10**(-10) DIIS convergence acceleration: ON Latest start for DIIS: 8 DIIS order: 6 Memory information: 122531 words required. Fock matrices are constructed from AO integral file. GETMEM: Allocated 0 MB of memory in. Initialization and symmetry analysis required 0.000 seconds. @INITGES-I, Occupancies from core Hamiltonian: Alpha population by irrep: 5 4 Beta population by irrep: 5 4 -------------------------------------------------------------------- Iteration Total Energy Largest Density Difference -------------------------------------------------------------------- processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 0 36.7834921464 0.0000000000D+00 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 1 -139.4533987718 0.4618906776D+01 largest error matrix element: -0.1880078706D+01 norm of error vector: 0.7744196999D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 2 -142.7161308030 0.4337301178D+01 largest error matrix element: -0.1474216812D+01 norm of error vector: 0.6997889304D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 3 -148.1480508634 0.4219563171D+01 largest error matrix element: -0.1128267786D+01 norm of error vector: 0.4957642639D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 4 -149.9637834452 0.1628464249D+01 largest error matrix element: -0.7129423578D+00 norm of error vector: 0.2947501703D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 5 -150.5855260559 0.6891505404D+00 largest error matrix element: -0.3541720614D+00 norm of error vector: 0.1492296672D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 6 -150.7371076915 0.4266160043D+00 largest error matrix element: -0.1906604690D+00 norm of error vector: 0.7219937970D+00 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 7 -150.7731189923 0.1776866713D+00 largest error matrix element: -0.8506945401D-01 norm of error vector: 0.3452254279D+00 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 8 -150.7835774068 0.6636325323D-01 largest error matrix element: -0.8041893882D-03 norm of error vector: 0.4298566787D-02 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 9 -150.7835845460 0.1008288217D-02 largest error matrix element: -0.4569604023D-03 norm of error vector: 0.1469320581D-02 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 10 -150.7835856076 0.6650950573D-03 largest error matrix element: -0.1887523853D-03 norm of error vector: 0.4260136456D-03 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 11 -150.7835857091 0.2926704478D-03 largest error matrix element: 0.7487369299D-04 norm of error vector: 0.1603548248D-03 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 12 -150.7835857273 0.1569560213D-03 largest error matrix element: -0.1544398142D-04 norm of error vector: 0.4346759546D-04 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 13 -150.7835857285 0.3383643645D-04 largest error matrix element: 0.2736372512D-05 norm of error vector: 0.8596422661D-05 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 14 -150.7835857285 0.6718811954D-05 largest error matrix element: -0.4249124349D-06 norm of error vector: 0.1912449289D-05 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 15 -150.7835857285 0.4830244897D-06 largest error matrix element: -0.9005100124D-07 norm of error vector: 0.5369419374D-06 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 16 -150.7835857285 0.1844985757D-06 largest error matrix element: 0.1995517960D-07 norm of error vector: 0.8744421476D-07 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 17 -150.7835857285 0.2135708417D-07 largest error matrix element: 0.6061890035D-08 norm of error vector: 0.2972887805D-07 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 18 -150.7835857285 0.6425575627D-08 largest error matrix element: -0.2323145915D-08 norm of error vector: 0.9453041927D-08 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 19 -150.7835857285 0.3423093996D-08 largest error matrix element: 0.8489700476D-09 norm of error vector: 0.2227798849D-08 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 20 -150.7835857285 0.1302771981D-08 largest error matrix element: 0.3227032399D-09 norm of error vector: 0.7116724395D-09 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 21 -150.7835857285 0.4752441982D-09 largest error matrix element: 0.1380560633D-09 norm of error vector: 0.3103334392D-09 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 22 -150.7835857285 0.2671799379D-09 largest error matrix element: 0.3504882658D-10 norm of error vector: 0.9860098368D-10 current occupation vector 5 4 5 4 SCF has converged. processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. E(SCF)= -150.7835857285 0.7844882383D-10 Eigenvector printing suppressed. @PUTMOS-I, Writing converged MOs to NEWMOS. @PUTMOS-I, Symmetry 1 Full 4 Partial 3 @PUTMOS-I, Symmetry 2 Full 4 Partial 3 @PUTMOS-I, NEWMOS already exists and will be deleted. @PRJDEN-I, Analyzing reference function density. Trace of projected alpha density matrix = 1.000000000 Alpha part of wavefunction is symmetric. ORBITAL EIGENVALUES (ALPHA) (1H = 27.2116089 eV) MO # E(hartree) E(eV) FULLSYM COMPSYM ---- -------------------- -------------------- ------- --------- 1 1 -20.6243121731 -561.2207164128 A A (1) 2 20 -20.6240244655 -561.2128874245 B B (2) 3 2 -1.4677911688 -39.9409592140 A A (1) 4 21 -1.2066511561 -32.8349193218 B B (2) 5 22 -0.7036025371 -19.1461570507 B B (2) 6 3 -0.6993921771 -19.0315863830 A A (1) 7 4 -0.5989108671 -16.2973282746 A A (1) 8 5 -0.5120523740 -13.9337689303 A A (1) 9 23 -0.4749459388 -12.9240431277 B B (2) +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 10 6 0.1873652941 5.0985111025 A A (1) 11 24 0.1919298630 5.2227203661 B B (2) 12 25 0.3029835961 8.2446711156 B B (2) 13 26 0.8174808515 22.2449692032 B B (2) 14 7 0.8193765489 22.2965541798 A A (1) 15 27 1.1182876845 30.4304070927 B B (2) 16 8 1.1399132892 31.0188745898 A A (1) 17 9 1.1531652801 31.3794825842 A A (1) 18 28 1.2141319559 33.0384839220 B B (2) 19 29 1.2814253531 34.8696455274 B B (2) 20 10 1.3428129720 36.5401014016 A A (1) 21 30 1.4625723183 39.7989458937 B B (2) 22 11 1.5112191407 41.1227042001 A A (1) 23 31 1.6416196839 44.6711127782 B B (2) 24 12 1.6763410828 45.6159379065 A A (1) 25 13 1.9514362493 53.1017199829 A A (1) 26 32 2.0073883567 54.6242668455 B B (2) 27 14 2.4177726859 65.7914847070 A A (1) 28 33 2.4248435325 65.9838938192 B B (2) 29 15 2.7415069902 74.6008159763 A A (1) 30 16 2.7659153889 75.2650077778 A A (1) 31 34 2.8973335534 78.8411074697 B B (2) 32 17 3.2462068872 88.3345121812 A A (1) 33 35 3.2851131918 89.3932153246 B B (2) 34 36 3.4330412249 93.4185751039 B B (2) 35 18 3.5348643813 96.1893470109 A A (1) 36 37 3.8921657032 105.9120908374 B B (2) 37 19 3.9350931664 107.0802161767 A A (1) 38 38 4.2342622490 115.2210882432 B B (2) VSCF finished. @CHECKOUT-I, Total execution time : 0.1700 seconds. in runit xvscf 0 GETMEM: Allocated 152 MB of memory in. Full RHF integral transformation Transformation of IIII integrals : 1 pass through the AO integral file was required. 31002 AO integrals were read. 36290 MO integrals were written to HF2. Transformation of IIJJ integrals : 1 pass through the AO integral file was required. 30812 AO integrals were read. 36100 MO integrals were written to HF2. Transformation of IJIJ integrals : 1 pass through the AO integral file was required. 55925 AO integrals were read. 65341 MO integrals were written to HF2. Summary of active molecular orbitals: ------------------------------------------------------------------------ Index Eigenvalue Symmetry Index Eigenvalue Symmetry ------------------------------------------------------------------------ 1 -20.6243122 1 20 2.7659154 1 2 -1.4677912 1 21 3.2462069 1 3 -0.6993922 1 22 3.5348644 1 4 -0.5989109 1 23 3.9350932 1 5 -0.5120524 1 24 0.1919299 2 6 -20.6240245 2 25 0.3029836 2 7 -1.2066512 2 26 0.8174809 2 8 -0.7036025 2 27 1.1182877 2 9 -0.4749459 2 28 1.2141320 2 10 0.1873653 1 29 1.2814254 2 11 0.8193765 1 30 1.4625723 2 12 1.1399133 1 31 1.6416197 2 13 1.1531653 1 32 2.0073884 2 14 1.3428130 1 33 2.4248435 2 15 1.5112191 1 34 2.8973336 2 16 1.6763411 1 35 3.2851132 2 17 1.9514362 1 36 3.4330412 2 18 2.4177727 1 37 3.8921657 2 19 2.7415070 1 38 4.2342622 2 ------------------------------------------------------------------------ @CHECKOUT-I, Total execution time : 0.1200 seconds. in runit xvtran 0 GETMEM: Allocated 152 MB of memory in. Processing integrals for CCSD calculation. @GMOIAA-I, Processing MO integrals for spin case AA. @GMOIAA-I, Generation of integral list completed. TYPE NUMBER ---- -------- PPPP 47580 PPPH 56760 PPHH 17161 PHPH 9825 PHHH 5870 HHHH 535 TOTAL 137731 compressed abcd list will be used compressed abcd list will be used @FORMT2-I, Second-order MBPT correlation energies: ---------------------------------------------- E(SCF) = -150.783585728509 a.u. E2(AA) = -0.050041564893 a.u. E2(AB) = -0.291238398644 a.u. E2(TOT) = -0.391321528431 a.u. Total MBPT(2) energy = -151.174907256940 a.u. ---------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.04728 [ 3 3 25 25]-0.03410 [ 4 3 25 25]-0.02887 [ 3 4 25 25]-0.02887 [ 4 4 25 24] 0.02516 [ 4 4 24 25] 0.02516 [ 5 5 27 27]-0.02329 [ 9 9 12 12]-0.02118 [ 5 5 25 25]-0.02096 [ 5 4 27 25] 0.02074 [ 4 5 25 27] 0.02074 [ 9 4 12 25] 0.01876 [ 4 9 25 12] 0.01876 [ 9 3 12 25] 0.01766 [ 3 9 25 12] 0.01766 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.2794158215. ----------------------------------------------------------------------------- @CHECKOUT-I, Total execution time : 0.0500 seconds. in runit xintprc 0 GETMEM: Allocated 152 MB of memory in. CCSD energy will be calculated. Correlation energies computed from initial T amplitudes: Initial T amplitudes: Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.04728 [ 3 3 25 25]-0.03410 [ 4 3 25 25]-0.02887 [ 3 4 25 25]-0.02887 [ 4 4 25 24] 0.02516 [ 4 4 24 25] 0.02516 [ 5 5 27 27]-0.02329 [ 9 9 12 12]-0.02118 [ 5 5 25 25]-0.02096 [ 5 4 27 25] 0.02074 [ 4 5 25 27] 0.02074 [ 9 4 12 25] 0.01876 [ 4 9 25 12] 0.01876 [ 9 3 12 25] 0.01766 [ 3 9 25 12] 0.01766 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.2794158215. ----------------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0500416 a.u. The AB contribution to the correlation energy is: -0.2912384 a.u. The total correlation energy is -0.391321528431 a.u. W(mnij) AB contribution = 0.0557082744 a.u. W(abef) AB contribution = 0.0618865534 a.u. W(mbej) AB contribution = -0.1462954811 a.u. After 1 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0002053732 0.0093870830 8 24 T2 AA 0.0000026635 0.0040756733 9 4 25 12 T2 AB 0.0000010827-0.0042152712 5 5 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0446873 a.u. The AB contribution to the correlation energy is: -0.3035336 a.u. The total correlation energy is -0.392908277976 a.u. Convergence information after 1 iterations: Largest element of residual vector : 0.93870830E-02. Largest element of DIIS residual : 0.93870830E-02. W(mnij) AB contribution = 0.0623307314 a.u. W(abef) AB contribution = 0.0685822541 a.u. W(mbej) AB contribution = -0.1748635928 a.u. After 2 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000322180 0.0016147275 8 24 T2 AA 0.0000003379-0.0003136017 3 2 26 25 T2 AB 0.0000005302-0.0049388038 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0442903 a.u. The AB contribution to the correlation energy is: -0.3137543 a.u. The total correlation energy is -0.402334802887 a.u. Convergence information after 2 iterations: Largest element of residual vector : -0.49388038E-02. Largest element of DIIS residual : -0.49849810E-02. W(mnij) AB contribution = 0.0683809681 a.u. W(abef) AB contribution = 0.0753537439 a.u. W(mbej) AB contribution = -0.1951801922 a.u. After 3 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000263071 0.0019464305 8 24 T2 AA 0.0000002783 0.0004775314 9 4 25 12 T2 AB 0.0000001703-0.0012731654 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0437030 a.u. The AB contribution to the correlation energy is: -0.3161796 a.u. The total correlation energy is -0.403585591799 a.u. Convergence information after 3 iterations: Largest element of residual vector : 0.19464305E-02. Largest element of DIIS residual : 0.13788102E-02. W(mnij) AB contribution = 0.0709112198 a.u. W(abef) AB contribution = 0.0781429960 a.u. W(mbej) AB contribution = -0.2047805361 a.u. After 4 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000061049 0.0004490777 8 24 T2 AA 0.0000000460 0.0000694590 5 3 25 24 T2 AB 0.0000000460-0.0003132346 5 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0434400 a.u. The AB contribution to the correlation energy is: -0.3179782 a.u. The total correlation energy is -0.404858240167 a.u. Convergence information after 4 iterations: Largest element of residual vector : 0.44907766E-03. Largest element of DIIS residual : -0.25049573E-03. W(mnij) AB contribution = 0.0711786419 a.u. W(abef) AB contribution = 0.0784997457 a.u. W(mbej) AB contribution = -0.2059202264 a.u. After 5 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000035636-0.0002522928 8 25 T2 AA 0.0000000110 0.0000257142 5 4 25 24 T2 AB 0.0000000121 0.0000903738 5 4 25 24 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433905 a.u. The AB contribution to the correlation energy is: -0.3181459 a.u. The total correlation energy is -0.404927019949 a.u. Convergence information after 5 iterations: Largest element of residual vector : -0.25229281E-03. Largest element of DIIS residual : -0.19691438E-03. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01503 [ 4 14 ] 0.01035 [ 4 17 ]-0.00800 [ 3 13 ]-0.00761 [ 3 18 ] 0.00730 [ 4 12 ]-0.00730 [ 5 14 ] 0.00642 [ 3 10 ] 0.00612 [ 5 11 ] 0.00585 [ 9 24 ]-0.00584 [ 3 14 ] 0.00567 [ 2 10 ]-0.00517 [ 8 27 ] 0.00509 [ 7 25 ]-0.00495 [ 9 26 ] 0.00490 ----------------------------------------------------------------------------- Norm of T1AA vector ( 130 symmetry allowed elements): 0.0353443589. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05927 [ 3 3 25 25]-0.03876 [ 4 3 25 25]-0.03507 [ 3 4 25 25]-0.03507 [ 4 4 25 24] 0.03257 [ 4 4 24 25] 0.03257 [ 5 5 25 25]-0.03001 [ 5 5 27 27]-0.02439 [ 5 4 25 25]-0.02409 [ 4 5 25 25]-0.02409 [ 5 5 24 24]-0.02207 [ 4 4 24 24]-0.02198 [ 9 9 12 12]-0.02172 [ 5 4 24 25] 0.02029 [ 4 5 25 24] 0.02029 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.3135798156. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0712246869 a.u. W(abef) AB contribution = 0.0785696498 a.u. W(mbej) AB contribution = -0.2061283119 a.u. After 6 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000013164-0.0000945406 8 25 T2 AA 0.0000000044-0.0000071492 4 3 25 24 T2 AB 0.0000000046 0.0000358040 3 3 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433833 a.u. The AB contribution to the correlation energy is: -0.3181723 a.u. The total correlation energy is -0.404938802374 a.u. Convergence information after 6 iterations: Largest element of residual vector : -0.94540586E-04. Largest element of DIIS residual : -0.56197326E-04. W(mnij) AB contribution = 0.0712016924 a.u. W(abef) AB contribution = 0.0785477191 a.u. W(mbej) AB contribution = -0.2060531414 a.u. After 7 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000006283-0.0000486571 9 24 T2 AA 0.0000000022-0.0000045104 4 3 25 24 T2 AB 0.0000000016 0.0000126767 3 3 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433871 a.u. The AB contribution to the correlation energy is: -0.3181624 a.u. The total correlation energy is -0.404936610638 a.u. Convergence information after 7 iterations: Largest element of residual vector : -0.48657068E-04. Largest element of DIIS residual : 0.30512136E-04. W(mnij) AB contribution = 0.0712038097 a.u. W(abef) AB contribution = 0.0785500662 a.u. W(mbej) AB contribution = -0.2060561296 a.u. After 8 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000002530 0.0000239008 9 25 T2 AA 0.0000000007-0.0000018105 4 3 25 24 T2 AB 0.0000000007 0.0000047443 4 3 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433880 a.u. The AB contribution to the correlation energy is: -0.3181609 a.u. The total correlation energy is -0.404936965782 a.u. Convergence information after 8 iterations: Largest element of residual vector : 0.23900817E-04. Largest element of DIIS residual : 0.18510242E-04. W(mnij) AB contribution = 0.0712019000 a.u. W(abef) AB contribution = 0.0785472251 a.u. W(mbej) AB contribution = -0.2060476705 a.u. After 9 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000001366 0.0000127809 9 25 T2 AA 0.0000000003-0.0000004733 4 3 25 24 T2 AB 0.0000000003-0.0000034398 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433886 a.u. The AB contribution to the correlation energy is: -0.3181603 a.u. The total correlation energy is -0.404937445484 a.u. Convergence information after 9 iterations: Largest element of residual vector : 0.12780945E-04. Largest element of DIIS residual : 0.83924773E-05. W(mnij) AB contribution = 0.0712029248 a.u. W(abef) AB contribution = 0.0785483507 a.u. W(mbej) AB contribution = -0.2060509178 a.u. After 10 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000727 0.0000071282 9 25 T2 AA 0.0000000002 0.0000003642 5 3 25 24 T2 AB 0.0000000002-0.0000016199 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433884 a.u. The AB contribution to the correlation energy is: -0.3181606 a.u. The total correlation energy is -0.404937485279 a.u. Convergence information after 10 iterations: Largest element of residual vector : 0.71282462E-05. Largest element of DIIS residual : 0.28541793E-05. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01521 [ 4 14 ] 0.01034 [ 4 17 ]-0.00800 [ 3 13 ]-0.00760 [ 3 18 ] 0.00730 [ 4 12 ]-0.00729 [ 5 14 ] 0.00642 [ 9 24 ]-0.00615 [ 3 10 ] 0.00612 [ 5 11 ] 0.00586 [ 3 14 ] 0.00566 [ 2 10 ]-0.00514 [ 8 27 ] 0.00513 [ 7 25 ]-0.00498 [ 9 26 ] 0.00493 ----------------------------------------------------------------------------- Norm of T1AA vector ( 130 symmetry allowed elements): 0.0355131102. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05926 [ 3 3 25 25]-0.03866 [ 4 3 25 25]-0.03504 [ 3 4 25 25]-0.03504 [ 4 4 25 24] 0.03257 [ 4 4 24 25] 0.03257 [ 5 5 25 25]-0.03002 [ 5 5 27 27]-0.02438 [ 5 4 25 25]-0.02415 [ 4 5 25 25]-0.02415 [ 5 5 24 24]-0.02208 [ 4 4 24 24]-0.02199 [ 9 9 12 12]-0.02172 [ 5 4 24 25] 0.02034 [ 4 5 25 24] 0.02034 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.3135372302. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0712028061 a.u. W(abef) AB contribution = 0.0785481899 a.u. W(mbej) AB contribution = -0.2060505518 a.u. After 11 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000237 0.0000017463 9 25 T2 AA 0.0000000001 0.0000002204 5 3 25 24 T2 AB 0.0000000001-0.0000008986 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433885 a.u. The AB contribution to the correlation energy is: -0.3181607 a.u. The total correlation energy is -0.404937607558 a.u. Convergence information after 11 iterations: Largest element of residual vector : 0.17462955E-05. Largest element of DIIS residual : 0.80114847E-06. W(mnij) AB contribution = 0.0712029000 a.u. W(abef) AB contribution = 0.0785483913 a.u. W(mbej) AB contribution = -0.2060511490 a.u. After 12 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000070 0.0000005650 9 25 T2 AA 0.0000000000 0.0000000739 5 3 25 24 T2 AB 0.0000000000 0.0000001636 5 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433884 a.u. The AB contribution to the correlation energy is: -0.3181608 a.u. The total correlation energy is -0.404937578492 a.u. Convergence information after 12 iterations: Largest element of residual vector : 0.56499553E-06. Largest element of DIIS residual : -0.29253009E-06. W(mnij) AB contribution = 0.0712028583 a.u. W(abef) AB contribution = 0.0785483468 a.u. W(mbej) AB contribution = -0.2060510180 a.u. After 13 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000019-0.0000001292 4 10 T2 AA 0.0000000000-0.0000000210 9 4 25 12 T2 AB 0.0000000000-0.0000000941 5 5 24 24 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433884 a.u. The AB contribution to the correlation energy is: -0.3181608 a.u. The total correlation energy is -0.404937572837 a.u. Convergence information after 13 iterations: Largest element of residual vector : -0.12924567E-06. Largest element of DIIS residual : -0.83900085E-07. W(mnij) AB contribution = 0.0712028384 a.u. W(abef) AB contribution = 0.0785483247 a.u. W(mbej) AB contribution = -0.2060509432 a.u. After 14 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000010 0.0000000653 9 25 T2 AA 0.0000000000-0.0000000087 9 4 25 12 T2 AB 0.0000000000 0.0000000288 5 5 25 24 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433884 a.u. The AB contribution to the correlation energy is: -0.3181608 a.u. The total correlation energy is -0.404937567258 a.u. Convergence information after 14 iterations: Largest element of residual vector : 0.65317637E-07. Largest element of DIIS residual : 0.24583080E-07. W(mnij) AB contribution = 0.0712028294 a.u. W(abef) AB contribution = 0.0785483118 a.u. W(mbej) AB contribution = -0.2060509016 a.u. After 15 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000003 0.0000000214 9 25 T2 AA 0.0000000000 0.0000000016 8 4 25 10 T2 AB 0.0000000000-0.0000000081 5 5 24 24 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433884 a.u. The AB contribution to the correlation energy is: -0.3181607 a.u. The total correlation energy is -0.404937566659 a.u. Convergence information after 15 iterations: Largest element of residual vector : 0.21440316E-07. Largest element of DIIS residual : 0.16363257E-07. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01520 [ 4 14 ] 0.01034 [ 4 17 ]-0.00800 [ 3 13 ]-0.00760 [ 3 18 ] 0.00730 [ 4 12 ]-0.00729 [ 5 14 ] 0.00642 [ 9 24 ]-0.00615 [ 3 10 ] 0.00612 [ 5 11 ] 0.00586 [ 3 14 ] 0.00566 [ 2 10 ]-0.00514 [ 8 27 ] 0.00513 [ 7 25 ]-0.00498 [ 9 26 ] 0.00493 ----------------------------------------------------------------------------- Norm of T1AA vector ( 130 symmetry allowed elements): 0.0355129355. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05927 [ 3 3 25 25]-0.03866 [ 4 3 25 25]-0.03504 [ 3 4 25 25]-0.03504 [ 4 4 25 24] 0.03257 [ 4 4 24 25] 0.03257 [ 5 5 25 25]-0.03002 [ 5 5 27 27]-0.02438 [ 5 4 25 25]-0.02414 [ 4 5 25 25]-0.02414 [ 5 5 24 24]-0.02208 [ 4 4 24 24]-0.02199 [ 9 9 12 12]-0.02172 [ 5 4 24 25] 0.02034 [ 4 5 25 24] 0.02034 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.3135375624. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0712028292 a.u. W(abef) AB contribution = 0.0785483106 a.u. W(mbej) AB contribution = -0.2060508980 a.u. After 16 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000001 0.0000000095 9 25 T2 AA 0.0000000000-0.0000000008 5 4 25 24 T2 AB 0.0000000000-0.0000000030 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433884 a.u. The AB contribution to the correlation energy is: -0.3181607 a.u. The total correlation energy is -0.404937567656 a.u. Convergence information after 16 iterations: Largest element of residual vector : 0.94981450E-08. Largest element of DIIS residual : 0.67537165E-08. W(mnij) AB contribution = 0.0712028307 a.u. W(abef) AB contribution = 0.0785483126 a.u. W(mbej) AB contribution = -0.2060509040 a.u. After 17 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000001 0.0000000063 9 25 T2 AA 0.0000000000-0.0000000004 5 3 27 25 T2 AB 0.0000000000-0.0000000015 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433884 a.u. The AB contribution to the correlation energy is: -0.3181607 a.u. The total correlation energy is -0.404937568020 a.u. Convergence information after 17 iterations: Largest element of residual vector : 0.62556247E-08. Largest element of DIIS residual : 0.38671690E-08. W(mnij) AB contribution = 0.0712028315 a.u. W(abef) AB contribution = 0.0785483135 a.u. W(mbej) AB contribution = -0.2060509070 a.u. After 18 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000023 9 25 T2 AA 0.0000000000 0.0000000001 9 5 25 12 T2 AB 0.0000000000-0.0000000012 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433884 a.u. The AB contribution to the correlation energy is: -0.3181607 a.u. The total correlation energy is -0.404937568494 a.u. Convergence information after 18 iterations: Largest element of residual vector : 0.23219009E-08. Largest element of DIIS residual : 0.14353382E-08. W(mnij) AB contribution = 0.0712028319 a.u. W(abef) AB contribution = 0.0785483140 a.u. W(mbej) AB contribution = -0.2060509085 a.u. After 19 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000013 9 25 T2 AA 0.0000000000 0.0000000000 9 5 25 12 T2 AB 0.0000000000-0.0000000003 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433884 a.u. The AB contribution to the correlation energy is: -0.3181607 a.u. The total correlation energy is -0.404937568574 a.u. Convergence information after 19 iterations: Largest element of residual vector : 0.12806796E-08. Largest element of DIIS residual : 0.70474872E-09. W(mnij) AB contribution = 0.0712028319 a.u. W(abef) AB contribution = 0.0785483141 a.u. W(mbej) AB contribution = -0.2060509087 a.u. After 20 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000005 9 25 T2 AA 0.0000000000 0.0000000000 9 4 25 12 T2 AB 0.0000000000 0.0000000001 5 5 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433884 a.u. The AB contribution to the correlation energy is: -0.3181607 a.u. The total correlation energy is -0.404937568606 a.u. Convergence information after 20 iterations: Largest element of residual vector : 0.46999214E-09. Largest element of DIIS residual : -0.32285722E-09. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01520 [ 4 14 ] 0.01034 [ 4 17 ]-0.00800 [ 3 13 ]-0.00760 [ 3 18 ] 0.00730 [ 4 12 ]-0.00729 [ 5 14 ] 0.00642 [ 9 24 ]-0.00615 [ 3 10 ] 0.00612 [ 5 11 ] 0.00586 [ 3 14 ] 0.00566 [ 2 10 ]-0.00514 [ 8 27 ] 0.00513 [ 7 25 ]-0.00498 [ 9 26 ] 0.00493 ----------------------------------------------------------------------------- Norm of T1AA vector ( 130 symmetry allowed elements): 0.0355129481. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05927 [ 3 3 25 25]-0.03866 [ 4 3 25 25]-0.03504 [ 3 4 25 25]-0.03504 [ 4 4 25 24] 0.03257 [ 4 4 24 25] 0.03257 [ 5 5 25 25]-0.03002 [ 5 5 27 27]-0.02438 [ 5 4 25 25]-0.02414 [ 4 5 25 25]-0.02414 [ 5 5 24 24]-0.02208 [ 4 4 24 24]-0.02199 [ 9 9 12 12]-0.02172 [ 5 4 24 25] 0.02034 [ 4 5 25 24] 0.02034 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.3135375698. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0712028319 a.u. W(abef) AB contribution = 0.0785483140 a.u. W(mbej) AB contribution = -0.2060509085 a.u. After 21 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000002 9 25 T2 AA 0.0000000000 0.0000000000 4 3 25 24 T2 AB 0.0000000000 0.0000000001 5 5 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433884 a.u. The AB contribution to the correlation energy is: -0.3181607 a.u. The total correlation energy is -0.404937568591 a.u. Convergence information after 21 iterations: Largest element of residual vector : 0.20070340E-09. Largest element of DIIS residual : -0.75621037E-10. W(mnij) AB contribution = 0.0712028318 a.u. W(abef) AB contribution = 0.0785483140 a.u. W(mbej) AB contribution = -0.2060509084 a.u. After 22 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000-0.0000000001 9 24 T2 AA 0.0000000000 0.0000000000 4 3 25 24 T2 AB 0.0000000000 0.0000000000 5 5 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433884 a.u. The AB contribution to the correlation energy is: -0.3181607 a.u. The total correlation energy is -0.404937568577 a.u. Convergence information after 22 iterations: Largest element of residual vector : -0.51952592E-10. Largest element of DIIS residual : -0.24132597E-10. Amplitude equations converged in 22iterations. The AA contribution to the correlation energy is: -0.0433884 a.u. The AB contribution to the correlation energy is: -0.3181607 a.u. The total correlation energy is -0.404937568572 a.u. The CC iterations have converged. Summary of iterative solution of CC equations ----------------------------------------------------------- Correlation Total Iteration Energy Energy ----------------------------------------------------------- 0 -0.391321528431 -151.174907256940 DIIS 1 -0.392908277976 -151.176494006485 DIIS 2 -0.402334802887 -151.185920531396 DIIS 3 -0.403585591799 -151.187171320308 DIIS 4 -0.404858240167 -151.188443968676 DIIS 5 -0.404927019949 -151.188512748458 DIIS 6 -0.404938802374 -151.188524530883 DIIS 7 -0.404936610638 -151.188522339147 DIIS 8 -0.404936965782 -151.188522694291 DIIS 9 -0.404937445484 -151.188523173993 DIIS 10 -0.404937485279 -151.188523213788 DIIS 11 -0.404937607558 -151.188523336067 DIIS 12 -0.404937578492 -151.188523307001 DIIS 13 -0.404937572837 -151.188523301346 DIIS 14 -0.404937567258 -151.188523295767 DIIS 15 -0.404937566659 -151.188523295168 DIIS 16 -0.404937567656 -151.188523296165 DIIS 17 -0.404937568020 -151.188523296529 DIIS 18 -0.404937568494 -151.188523297003 DIIS 19 -0.404937568574 -151.188523297083 DIIS 20 -0.404937568606 -151.188523297115 DIIS 21 -0.404937568591 -151.188523297100 DIIS 22 -0.404937568572 -151.188523297081 DIIS ----------------------------------------------------------- A miracle has come to pass. The CC iterations have converged. @CHECKOUT-I, Total execution time : 2.9300 seconds. in runit xvcc 0 GETMEM: Allocated 152 MB of memory in. there are 1 more gradients @CHECKOUT-I, Total execution time : 0.0000 seconds. in runit xsymcor 0 1 O 8 15.99491 2 O 8 15.99491 3 H 1 1.00783 4 H 1 1.00783 Rotational constants (in cm-1): 0.8513592174 0.8840903711 9.9926562402 Rotational constants (in MHz): 25523.1108170136 26504.3662592889 299572.3395896197 ******************************************************************************** The full molecular point group is C2 . The largest Abelian subgroup of the full molecular point group is C2 . The computational point group is C2 . ******************************************************************************** There are 38 basis functions. @GEOPT-W, Archive file not created for single-point calculation. in runit xjoda 0 One- and two-electron integrals over symmetry-adapted AOs are calculated. Spherical harmonics are used. Integrals less than 0.10E-13 are neglected. Nuclear repulsion energy : 36.7851805187 a.u. required memory for a1 array 4027556 words required memory for a2 array 2092120 words GETMEM: Allocated 30 MB of memory in. @MOLECU-I, One electron integrals required 0.01000 seconds. @TWOEL-I, 31002 integrals of symmetry type I I I I @TWOEL-I, 55925 integrals of symmetry type I J I J @TWOEL-I, 30812 integrals of symmetry type I I J J @TWOEL-I, Total number of 2-e integrals 117739. @MOLECU-I, Two electron integrals required 0.34000 seconds. @CHECKOUT-I, Total execution time : 0.3500 seconds. in runit xvmol 0 GETMEM: Allocated 152 MB of memory in. @CHECKOUT-I, Total execution time : 0.0100 seconds. in runit xvmol2ja 0 There are 38 functions in the AO basis. There are 2 irreducible representations. Irrep # of functions 1 19 2 19 Parameters for SCF calculation: SCF reference function: RHF Maximum number of iterations: 150 Full symmetry point group: C2 Computational point group: C2 Initial density matrix: MOREAD SCF convergence tolerance: 10**(-10) DIIS convergence acceleration: ON Latest start for DIIS: 8 DIIS order: 6 Memory information: 122531 words required. Fock matrices are constructed from AO integral file. GETMEM: Allocated 0 MB of memory in. Initialization and symmetry analysis required 0.000 seconds. @INITGES-I, Occupancies from core Hamiltonian: Alpha population by irrep: 5 4 Beta population by irrep: 5 4 -------------------------------------------------------------------- Iteration Total Energy Largest Density Difference -------------------------------------------------------------------- processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 0 36.7851805187 0.0000000000D+00 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 1 -139.4531203127 0.4619001450D+01 largest error matrix element: 0.1879981613D+01 norm of error vector: 0.7744787366D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 2 -142.7168661953 0.4337377666D+01 largest error matrix element: 0.1474143186D+01 norm of error vector: 0.6997652456D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 3 -148.1484945218 0.4219255487D+01 largest error matrix element: 0.1128152588D+01 norm of error vector: 0.4957461326D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 4 -149.9642990597 0.1628336666D+01 largest error matrix element: -0.7127912052D+00 norm of error vector: 0.2946783081D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 5 -150.5857208466 0.6889394455D+00 largest error matrix element: -0.3540116837D+00 norm of error vector: 0.1491689261D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 6 -150.7371804679 0.4264213382D+00 largest error matrix element: 0.1905466361D+00 norm of error vector: 0.7216062352D+00 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 7 -150.7731531758 0.1775798295D+00 largest error matrix element: -0.8500935971D-01 norm of error vector: 0.3450006417D+00 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 8 -150.7835974731 0.6632031837D-01 largest error matrix element: -0.8054532180D-03 norm of error vector: 0.4296733199D-02 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 9 -150.7836046059 0.1007223840D-02 largest error matrix element: -0.4575081978D-03 norm of error vector: 0.1468689448D-02 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 10 -150.7836056669 0.6658643111D-03 largest error matrix element: 0.1889193238D-03 norm of error vector: 0.4261471071D-03 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 11 -150.7836057685 0.2930813974D-03 largest error matrix element: -0.7486070329D-04 norm of error vector: 0.1603759572D-03 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 12 -150.7836057868 0.1570309725D-03 largest error matrix element: 0.1539880769D-04 norm of error vector: 0.4340910990D-04 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 13 -150.7836057879 0.3374744165D-04 largest error matrix element: -0.2725683378D-05 norm of error vector: 0.8576865673D-05 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 14 -150.7836057879 0.6693110580D-05 largest error matrix element: -0.4242021578D-06 norm of error vector: 0.1909124559D-05 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 15 -150.7836057879 0.4820626840D-06 largest error matrix element: -0.8985996918D-07 norm of error vector: 0.5357546826D-06 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 16 -150.7836057879 0.1840868752D-06 largest error matrix element: -0.1989782284D-07 norm of error vector: 0.8716860624D-07 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 17 -150.7836057879 0.2129547959D-07 largest error matrix element: -0.6056339305D-08 norm of error vector: 0.2964341029D-07 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 18 -150.7836057879 0.6402409047D-08 largest error matrix element: -0.2309555590D-08 norm of error vector: 0.9402999114D-08 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 19 -150.7836057879 0.3402251536D-08 largest error matrix element: -0.8444738424D-09 norm of error vector: 0.2213790024D-08 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 20 -150.7836057879 0.1295438451D-08 largest error matrix element: -0.3211384850D-09 norm of error vector: 0.7080233466D-09 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 21 -150.7836057879 0.4733356623D-09 largest error matrix element: -0.1371909225D-09 norm of error vector: 0.3085427181D-09 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 22 -150.7836057879 0.2658886930D-09 largest error matrix element: 0.3467270736D-10 norm of error vector: 0.9786400164D-10 current occupation vector 5 4 5 4 SCF has converged. processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. E(SCF)= -150.7836057879 0.7762695348D-10 Eigenvector printing suppressed. @PUTMOS-I, Writing converged MOs to NEWMOS. @PUTMOS-I, Symmetry 1 Full 4 Partial 3 @PUTMOS-I, Symmetry 2 Full 4 Partial 3 @PUTMOS-I, NEWMOS already exists and will be deleted. @PRJDEN-I, Analyzing reference function density. Trace of projected alpha density matrix = 1.000000000 Alpha part of wavefunction is symmetric. ORBITAL EIGENVALUES (ALPHA) (1H = 27.2116089 eV) MO # E(hartree) E(eV) FULLSYM COMPSYM ---- -------------------- -------------------- ------- --------- 1 1 -20.6242997504 -561.2203783703 A A (1) 2 20 -20.6240120422 -561.2125493673 B B (2) 3 2 -1.4678231164 -39.9418285584 A A (1) 4 21 -1.2067413589 -32.8373738871 B B (2) 5 22 -0.7036053447 -19.1462334517 B B (2) 6 3 -0.6995008516 -19.0345435894 A A (1) 7 4 -0.5989256472 -16.2977304627 A A (1) 8 5 -0.5120430838 -13.9335161283 A A (1) 9 23 -0.4749751004 -12.9248366619 B B (2) +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 10 6 0.1874022457 5.0995166149 A A (1) 11 24 0.1919299893 5.2227238028 B B (2) 12 25 0.3030197415 8.2456546900 B B (2) 13 26 0.8176248525 22.2488877022 B B (2) 14 7 0.8195617397 22.3015935198 A A (1) 15 27 1.1182887101 30.4304350005 B B (2) 16 8 1.1399138600 31.0188901226 A A (1) 17 9 1.1532284811 31.3812023856 A A (1) 18 28 1.2141734349 33.0396126323 B B (2) 19 29 1.2813883760 34.8686393197 B B (2) 20 10 1.3427946745 36.5396034963 A A (1) 21 30 1.4626973230 39.8023474726 B B (2) 22 11 1.5112299055 41.1229971251 A A (1) 23 31 1.6416664806 44.6723861914 B B (2) 24 12 1.6763465615 45.6160869891 A A (1) 25 13 1.9513716488 53.0999621011 A A (1) 26 32 2.0073780285 54.6239857986 B B (2) 27 14 2.4182200610 65.8036585016 A A (1) 28 33 2.4253123189 65.9966502494 B B (2) 29 15 2.7415936932 74.6031753063 A A (1) 30 16 2.7659020807 75.2646456392 A A (1) 31 34 2.8973363390 78.8411832710 B B (2) 32 17 3.2463567850 88.3385911397 A A (1) 33 35 3.2853401445 89.3993910725 B B (2) 34 36 3.4331623455 93.4218709908 B B (2) 35 18 3.5349988410 96.1930058762 A A (1) 36 37 3.8923245036 105.9164120509 B B (2) 37 19 3.9353736060 107.0878473898 A A (1) 38 38 4.2342873310 115.2217707641 B B (2) VSCF finished. @CHECKOUT-I, Total execution time : 0.1500 seconds. in runit xvscf 0 GETMEM: Allocated 152 MB of memory in. Full RHF integral transformation Transformation of IIII integrals : 1 pass through the AO integral file was required. 31002 AO integrals were read. 36290 MO integrals were written to HF2. Transformation of IIJJ integrals : 1 pass through the AO integral file was required. 30812 AO integrals were read. 36100 MO integrals were written to HF2. Transformation of IJIJ integrals : 1 pass through the AO integral file was required. 55925 AO integrals were read. 65341 MO integrals were written to HF2. Summary of active molecular orbitals: ------------------------------------------------------------------------ Index Eigenvalue Symmetry Index Eigenvalue Symmetry ------------------------------------------------------------------------ 1 -20.6242998 1 20 2.7659021 1 2 -1.4678231 1 21 3.2463568 1 3 -0.6995009 1 22 3.5349988 1 4 -0.5989256 1 23 3.9353736 1 5 -0.5120431 1 24 0.1919300 2 6 -20.6240120 2 25 0.3030197 2 7 -1.2067414 2 26 0.8176249 2 8 -0.7036053 2 27 1.1182887 2 9 -0.4749751 2 28 1.2141734 2 10 0.1874022 1 29 1.2813884 2 11 0.8195617 1 30 1.4626973 2 12 1.1399139 1 31 1.6416665 2 13 1.1532285 1 32 2.0073780 2 14 1.3427947 1 33 2.4253123 2 15 1.5112299 1 34 2.8973363 2 16 1.6763466 1 35 3.2853401 2 17 1.9513716 1 36 3.4331623 2 18 2.4182201 1 37 3.8923245 2 19 2.7415937 1 38 4.2342873 2 ------------------------------------------------------------------------ @CHECKOUT-I, Total execution time : 0.1300 seconds. in runit xvtran 0 GETMEM: Allocated 152 MB of memory in. Processing integrals for CCSD calculation. @GMOIAA-I, Processing MO integrals for spin case AA. @GMOIAA-I, Generation of integral list completed. TYPE NUMBER ---- -------- PPPP 47580 PPPH 56760 PPHH 17161 PHPH 9825 PHHH 5870 HHHH 535 TOTAL 137731 compressed abcd list will be used compressed abcd list will be used @FORMT2-I, Second-order MBPT correlation energies: ---------------------------------------------- E(SCF) = -150.783605787929 a.u. E2(AA) = -0.050038995199 a.u. E2(AB) = -0.291221069560 a.u. E2(TOT) = -0.391299059958 a.u. Total MBPT(2) energy = -151.174904847888 a.u. ---------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.04723 [ 3 3 25 25]-0.03410 [ 4 3 25 25]-0.02886 [ 3 4 25 25]-0.02886 [ 4 4 25 24] 0.02516 [ 4 4 24 25] 0.02516 [ 5 5 27 27]-0.02329 [ 9 9 12 12]-0.02120 [ 5 5 25 25]-0.02096 [ 5 4 27 25] 0.02073 [ 4 5 25 27] 0.02073 [ 9 4 12 25] 0.01876 [ 4 9 25 12] 0.01876 [ 9 3 12 25] 0.01767 [ 3 9 25 12] 0.01767 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.2793939212. ----------------------------------------------------------------------------- @CHECKOUT-I, Total execution time : 0.0500 seconds. in runit xintprc 0 GETMEM: Allocated 152 MB of memory in. CCSD energy will be calculated. Correlation energies computed from initial T amplitudes: Initial T amplitudes: Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.04723 [ 3 3 25 25]-0.03410 [ 4 3 25 25]-0.02886 [ 3 4 25 25]-0.02886 [ 4 4 25 24] 0.02516 [ 4 4 24 25] 0.02516 [ 5 5 27 27]-0.02329 [ 9 9 12 12]-0.02120 [ 5 5 25 25]-0.02096 [ 5 4 27 25] 0.02073 [ 4 5 25 27] 0.02073 [ 9 4 12 25] 0.01876 [ 4 9 25 12] 0.01876 [ 9 3 12 25] 0.01767 [ 3 9 25 12] 0.01767 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.2793939212. ----------------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0500390 a.u. The AB contribution to the correlation energy is: -0.2912211 a.u. The total correlation energy is -0.391299059958 a.u. W(mnij) AB contribution = 0.0557020243 a.u. W(abef) AB contribution = 0.0618776841 a.u. W(mbej) AB contribution = -0.1462789805 a.u. After 1 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0002053284 0.0093844072 8 24 T2 AA 0.0000026628 0.0040750336 9 4 25 12 T2 AB 0.0000010825-0.0042151097 5 5 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0446864 a.u. The AB contribution to the correlation energy is: -0.3035189 a.u. The total correlation energy is -0.392891672648 a.u. Convergence information after 1 iterations: Largest element of residual vector : 0.93844072E-02. Largest element of DIIS residual : 0.93844072E-02. W(mnij) AB contribution = 0.0623248454 a.u. W(abef) AB contribution = 0.0685737517 a.u. W(mbej) AB contribution = -0.1748453580 a.u. After 2 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000322105 0.0016145368 8 24 T2 AA 0.0000003378-0.0003135739 3 2 26 25 T2 AB 0.0000005301-0.0049337776 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0442892 a.u. The AB contribution to the correlation energy is: -0.3137368 a.u. The total correlation energy is -0.402315307453 a.u. Convergence information after 2 iterations: Largest element of residual vector : -0.49337776E-02. Largest element of DIIS residual : -0.49798462E-02. W(mnij) AB contribution = 0.0683737280 a.u. W(abef) AB contribution = 0.0753435392 a.u. W(mbej) AB contribution = -0.1951575191 a.u. After 3 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000262994 0.0019462300 8 24 T2 AA 0.0000002782 0.0004774850 9 4 25 12 T2 AB 0.0000001702-0.0012715813 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0437021 a.u. The AB contribution to the correlation energy is: -0.3161619 a.u. The total correlation energy is -0.403566185072 a.u. Convergence information after 3 iterations: Largest element of residual vector : 0.19462300E-02. Largest element of DIIS residual : 0.13789841E-02. W(mnij) AB contribution = 0.0709026670 a.u. W(abef) AB contribution = 0.0781312959 a.u. W(mbej) AB contribution = -0.2047529175 a.u. After 4 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000061043 0.0004492780 8 24 T2 AA 0.0000000460 0.0000694086 5 3 25 24 T2 AB 0.0000000460-0.0003131823 5 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0434393 a.u. The AB contribution to the correlation energy is: -0.3179597 a.u. The total correlation energy is -0.404838213542 a.u. Convergence information after 4 iterations: Largest element of residual vector : 0.44927801E-03. Largest element of DIIS residual : -0.25062456E-03. W(mnij) AB contribution = 0.0711699822 a.u. W(abef) AB contribution = 0.0784879219 a.u. W(mbej) AB contribution = -0.2058922016 a.u. After 5 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000035636-0.0002523826 8 25 T2 AA 0.0000000110 0.0000256679 5 4 25 24 T2 AB 0.0000000121 0.0000903633 5 4 25 24 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433898 a.u. The AB contribution to the correlation energy is: -0.3181273 a.u. The total correlation energy is -0.404906965949 a.u. Convergence information after 5 iterations: Largest element of residual vector : -0.25238258E-03. Largest element of DIIS residual : -0.19696131E-03. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01502 [ 4 14 ] 0.01034 [ 4 17 ]-0.00800 [ 3 13 ]-0.00761 [ 3 18 ] 0.00730 [ 4 12 ]-0.00729 [ 5 14 ] 0.00642 [ 3 10 ] 0.00611 [ 5 11 ] 0.00586 [ 9 24 ]-0.00584 [ 3 14 ] 0.00567 [ 2 10 ]-0.00517 [ 8 27 ] 0.00510 [ 7 25 ]-0.00495 [ 9 26 ] 0.00490 ----------------------------------------------------------------------------- Norm of T1AA vector ( 130 symmetry allowed elements): 0.0353365493. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05922 [ 3 3 25 25]-0.03877 [ 4 3 25 25]-0.03506 [ 3 4 25 25]-0.03506 [ 4 4 25 24] 0.03257 [ 4 4 24 25] 0.03257 [ 5 5 25 25]-0.03001 [ 5 5 27 27]-0.02439 [ 5 4 25 25]-0.02408 [ 4 5 25 25]-0.02408 [ 5 5 24 24]-0.02207 [ 4 4 24 24]-0.02199 [ 9 9 12 12]-0.02174 [ 5 4 24 25] 0.02029 [ 4 5 25 24] 0.02029 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.3135539701. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0712160008 a.u. W(abef) AB contribution = 0.0785577990 a.u. W(mbej) AB contribution = -0.2061001943 a.u. After 6 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000013161-0.0000945701 8 25 T2 AA 0.0000000044-0.0000071548 4 3 25 24 T2 AB 0.0000000046 0.0000358041 3 3 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433825 a.u. The AB contribution to the correlation energy is: -0.3181537 a.u. The total correlation energy is -0.404918743516 a.u. Convergence information after 6 iterations: Largest element of residual vector : -0.94570059E-04. Largest element of DIIS residual : -0.56110763E-04. W(mnij) AB contribution = 0.0711930063 a.u. W(abef) AB contribution = 0.0785358688 a.u. W(mbej) AB contribution = -0.2060250218 a.u. After 7 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000006280-0.0000486380 9 24 T2 AA 0.0000000022-0.0000045056 4 3 25 24 T2 AB 0.0000000016 0.0000126760 3 3 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433864 a.u. The AB contribution to the correlation energy is: -0.3181438 a.u. The total correlation energy is -0.404916551236 a.u. Convergence information after 7 iterations: Largest element of residual vector : -0.48637985E-04. Largest element of DIIS residual : 0.30469206E-04. W(mnij) AB contribution = 0.0711951231 a.u. W(abef) AB contribution = 0.0785382155 a.u. W(mbej) AB contribution = -0.2060280095 a.u. After 8 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000002528 0.0000238783 9 25 T2 AA 0.0000000007-0.0000018099 4 3 25 24 T2 AB 0.0000000007 0.0000047406 4 3 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433873 a.u. The AB contribution to the correlation energy is: -0.3181423 a.u. The total correlation energy is -0.404916906432 a.u. Convergence information after 8 iterations: Largest element of residual vector : 0.23878308E-04. Largest element of DIIS residual : 0.18499184E-04. W(mnij) AB contribution = 0.0711932146 a.u. W(abef) AB contribution = 0.0785353758 a.u. W(mbej) AB contribution = -0.2060195548 a.u. After 9 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000001365 0.0000127679 9 25 T2 AA 0.0000000003-0.0000004726 4 3 25 24 T2 AB 0.0000000003-0.0000034368 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433878 a.u. The AB contribution to the correlation energy is: -0.3181417 a.u. The total correlation energy is -0.404917385683 a.u. Convergence information after 9 iterations: Largest element of residual vector : 0.12767865E-04. Largest element of DIIS residual : 0.83872577E-05. W(mnij) AB contribution = 0.0711942391 a.u. W(abef) AB contribution = 0.0785365008 a.u. W(mbej) AB contribution = -0.2060228007 a.u. After 10 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000727 0.0000071243 9 25 T2 AA 0.0000000002 0.0000003637 5 3 25 24 T2 AB 0.0000000002-0.0000016184 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433877 a.u. The AB contribution to the correlation energy is: -0.3181420 a.u. The total correlation energy is -0.404917425824 a.u. Convergence information after 10 iterations: Largest element of residual vector : 0.71243091E-05. Largest element of DIIS residual : 0.28534512E-05. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01520 [ 4 14 ] 0.01033 [ 4 17 ]-0.00800 [ 3 13 ]-0.00760 [ 3 18 ] 0.00730 [ 4 12 ]-0.00729 [ 5 14 ] 0.00642 [ 9 24 ]-0.00615 [ 3 10 ] 0.00611 [ 5 11 ] 0.00586 [ 3 14 ] 0.00567 [ 2 10 ]-0.00515 [ 8 27 ] 0.00513 [ 7 25 ]-0.00497 [ 9 26 ] 0.00493 ----------------------------------------------------------------------------- Norm of T1AA vector ( 130 symmetry allowed elements): 0.0355052827. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05921 [ 3 3 25 25]-0.03867 [ 4 3 25 25]-0.03503 [ 3 4 25 25]-0.03503 [ 4 4 25 24] 0.03257 [ 4 4 24 25] 0.03257 [ 5 5 25 25]-0.03002 [ 5 5 27 27]-0.02439 [ 5 4 25 25]-0.02414 [ 4 5 25 25]-0.02414 [ 5 5 24 24]-0.02209 [ 4 4 24 24]-0.02200 [ 9 9 12 12]-0.02174 [ 5 4 24 25] 0.02034 [ 4 5 25 24] 0.02034 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.3135113798. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0711941210 a.u. W(abef) AB contribution = 0.0785363406 a.u. W(mbej) AB contribution = -0.2060224365 a.u. After 11 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000237 0.0000017459 9 25 T2 AA 0.0000000001 0.0000002204 5 3 25 24 T2 AB 0.0000000001-0.0000008974 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433877 a.u. The AB contribution to the correlation energy is: -0.3181421 a.u. The total correlation energy is -0.404917548142 a.u. Convergence information after 11 iterations: Largest element of residual vector : 0.17458571E-05. Largest element of DIIS residual : 0.80054204E-06. W(mnij) AB contribution = 0.0711942147 a.u. W(abef) AB contribution = 0.0785365420 a.u. W(mbej) AB contribution = -0.2060230333 a.u. After 12 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000070 0.0000005645 9 25 T2 AA 0.0000000000 0.0000000739 5 3 25 24 T2 AB 0.0000000000 0.0000001633 4 5 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433877 a.u. The AB contribution to the correlation energy is: -0.3181422 a.u. The total correlation energy is -0.404917519096 a.u. Convergence information after 12 iterations: Largest element of residual vector : 0.56452386E-06. Largest element of DIIS residual : -0.29192358E-06. W(mnij) AB contribution = 0.0711941730 a.u. W(abef) AB contribution = 0.0785364974 a.u. W(mbej) AB contribution = -0.2060229021 a.u. After 13 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000019-0.0000001292 4 10 T2 AA 0.0000000000-0.0000000210 9 4 25 12 T2 AB 0.0000000000-0.0000000941 5 5 24 24 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433877 a.u. The AB contribution to the correlation energy is: -0.3181421 a.u. The total correlation energy is -0.404917513428 a.u. Convergence information after 13 iterations: Largest element of residual vector : -0.12919635E-06. Largest element of DIIS residual : -0.83911930E-07. W(mnij) AB contribution = 0.0711941531 a.u. W(abef) AB contribution = 0.0785364754 a.u. W(mbej) AB contribution = -0.2060228273 a.u. After 14 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000010 0.0000000652 9 25 T2 AA 0.0000000000-0.0000000087 9 4 25 12 T2 AB 0.0000000000 0.0000000288 5 5 25 24 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433877 a.u. The AB contribution to the correlation energy is: -0.3181421 a.u. The total correlation energy is -0.404917507839 a.u. Convergence information after 14 iterations: Largest element of residual vector : 0.65168046E-07. Largest element of DIIS residual : 0.24561786E-07. W(mnij) AB contribution = 0.0711941441 a.u. W(abef) AB contribution = 0.0785364624 a.u. W(mbej) AB contribution = -0.2060227857 a.u. After 15 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000003 0.0000000214 9 25 T2 AA 0.0000000000 0.0000000016 8 4 25 10 T2 AB 0.0000000000-0.0000000081 5 5 24 24 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433877 a.u. The AB contribution to the correlation energy is: -0.3181421 a.u. The total correlation energy is -0.404917507237 a.u. Convergence information after 15 iterations: Largest element of residual vector : 0.21384634E-07. Largest element of DIIS residual : 0.16331248E-07. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01520 [ 4 14 ] 0.01033 [ 4 17 ]-0.00800 [ 3 13 ]-0.00760 [ 3 18 ] 0.00730 [ 4 12 ]-0.00729 [ 5 14 ] 0.00642 [ 9 24 ]-0.00615 [ 3 10 ] 0.00611 [ 5 11 ] 0.00586 [ 3 14 ] 0.00567 [ 2 10 ]-0.00515 [ 8 27 ] 0.00513 [ 7 25 ]-0.00497 [ 9 26 ] 0.00493 ----------------------------------------------------------------------------- Norm of T1AA vector ( 130 symmetry allowed elements): 0.0355051085. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05921 [ 3 3 25 25]-0.03867 [ 4 3 25 25]-0.03503 [ 3 4 25 25]-0.03503 [ 4 4 25 24] 0.03257 [ 4 4 24 25] 0.03257 [ 5 5 25 25]-0.03002 [ 5 5 27 27]-0.02439 [ 5 4 25 25]-0.02414 [ 4 5 25 25]-0.02414 [ 5 5 24 24]-0.02209 [ 4 4 24 24]-0.02200 [ 9 9 12 12]-0.02174 [ 5 4 24 25] 0.02034 [ 4 5 25 24] 0.02034 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.3135117117. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0711941438 a.u. W(abef) AB contribution = 0.0785364612 a.u. W(mbej) AB contribution = -0.2060227821 a.u. After 16 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000001 0.0000000095 9 25 T2 AA 0.0000000000-0.0000000008 5 4 25 24 T2 AB 0.0000000000-0.0000000030 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433877 a.u. The AB contribution to the correlation energy is: -0.3181421 a.u. The total correlation energy is -0.404917508234 a.u. Convergence information after 16 iterations: Largest element of residual vector : 0.94686158E-08. Largest element of DIIS residual : 0.67312207E-08. W(mnij) AB contribution = 0.0711941454 a.u. W(abef) AB contribution = 0.0785364633 a.u. W(mbej) AB contribution = -0.2060227881 a.u. After 17 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000001 0.0000000062 9 25 T2 AA 0.0000000000-0.0000000004 5 3 27 25 T2 AB 0.0000000000-0.0000000015 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433877 a.u. The AB contribution to the correlation energy is: -0.3181421 a.u. The total correlation energy is -0.404917508599 a.u. Convergence information after 17 iterations: Largest element of residual vector : 0.62400065E-08. Largest element of DIIS residual : 0.38609909E-08. W(mnij) AB contribution = 0.0711941462 a.u. W(abef) AB contribution = 0.0785364642 a.u. W(mbej) AB contribution = -0.2060227911 a.u. After 18 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000023 9 25 T2 AA 0.0000000000 0.0000000001 9 5 25 12 T2 AB 0.0000000000-0.0000000012 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433877 a.u. The AB contribution to the correlation energy is: -0.3181421 a.u. The total correlation energy is -0.404917509072 a.u. Convergence information after 18 iterations: Largest element of residual vector : 0.23179106E-08. Largest element of DIIS residual : 0.14337841E-08. W(mnij) AB contribution = 0.0711941465 a.u. W(abef) AB contribution = 0.0785364646 a.u. W(mbej) AB contribution = -0.2060227926 a.u. After 19 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000013 9 25 T2 AA 0.0000000000 0.0000000000 9 5 25 12 T2 AB 0.0000000000-0.0000000003 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433877 a.u. The AB contribution to the correlation energy is: -0.3181421 a.u. The total correlation energy is -0.404917509152 a.u. Convergence information after 19 iterations: Largest element of residual vector : 0.12784988E-08. Largest element of DIIS residual : 0.70387907E-09. W(mnij) AB contribution = 0.0711941466 a.u. W(abef) AB contribution = 0.0785364647 a.u. W(mbej) AB contribution = -0.2060227928 a.u. After 20 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000005 9 25 T2 AA 0.0000000000 0.0000000000 9 4 25 12 T2 AB 0.0000000000 0.0000000001 5 5 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433877 a.u. The AB contribution to the correlation energy is: -0.3181421 a.u. The total correlation energy is -0.404917509184 a.u. Convergence information after 20 iterations: Largest element of residual vector : 0.46979690E-09. Largest element of DIIS residual : -0.32199147E-09. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01520 [ 4 14 ] 0.01033 [ 4 17 ]-0.00800 [ 3 13 ]-0.00760 [ 3 18 ] 0.00730 [ 4 12 ]-0.00729 [ 5 14 ] 0.00642 [ 9 24 ]-0.00615 [ 3 10 ] 0.00611 [ 5 11 ] 0.00586 [ 3 14 ] 0.00567 [ 2 10 ]-0.00515 [ 8 27 ] 0.00513 [ 7 25 ]-0.00497 [ 9 26 ] 0.00493 ----------------------------------------------------------------------------- Norm of T1AA vector ( 130 symmetry allowed elements): 0.0355051211. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05921 [ 3 3 25 25]-0.03867 [ 4 3 25 25]-0.03503 [ 3 4 25 25]-0.03503 [ 4 4 25 24] 0.03257 [ 4 4 24 25] 0.03257 [ 5 5 25 25]-0.03002 [ 5 5 27 27]-0.02439 [ 5 4 25 25]-0.02414 [ 4 5 25 25]-0.02414 [ 5 5 24 24]-0.02209 [ 4 4 24 24]-0.02200 [ 9 9 12 12]-0.02174 [ 5 4 24 25] 0.02034 [ 4 5 25 24] 0.02034 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.3135117190. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0711941466 a.u. W(abef) AB contribution = 0.0785364647 a.u. W(mbej) AB contribution = -0.2060227926 a.u. After 21 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000002 9 25 T2 AA 0.0000000000 0.0000000000 4 3 25 24 T2 AB 0.0000000000 0.0000000001 5 5 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433877 a.u. The AB contribution to the correlation energy is: -0.3181421 a.u. The total correlation energy is -0.404917509169 a.u. Convergence information after 21 iterations: Largest element of residual vector : 0.20046786E-09. Largest element of DIIS residual : -0.75272345E-10. W(mnij) AB contribution = 0.0711941465 a.u. W(abef) AB contribution = 0.0785364646 a.u. W(mbej) AB contribution = -0.2060227925 a.u. After 22 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000-0.0000000001 9 24 T2 AA 0.0000000000 0.0000000000 4 3 25 24 T2 AB 0.0000000000 0.0000000000 5 5 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433877 a.u. The AB contribution to the correlation energy is: -0.3181421 a.u. The total correlation energy is -0.404917509155 a.u. Convergence information after 22 iterations: Largest element of residual vector : -0.51614778E-10. Largest element of DIIS residual : -0.23913745E-10. Amplitude equations converged in 22iterations. The AA contribution to the correlation energy is: -0.0433877 a.u. The AB contribution to the correlation energy is: -0.3181421 a.u. The total correlation energy is -0.404917509150 a.u. The CC iterations have converged. Summary of iterative solution of CC equations ----------------------------------------------------------- Correlation Total Iteration Energy Energy ----------------------------------------------------------- 0 -0.391299059958 -151.174904847888 DIIS 1 -0.392891672648 -151.176497460577 DIIS 2 -0.402315307453 -151.185921095383 DIIS 3 -0.403566185072 -151.187171973001 DIIS 4 -0.404838213542 -151.188444001471 DIIS 5 -0.404906965949 -151.188512753879 DIIS 6 -0.404918743516 -151.188524531445 DIIS 7 -0.404916551236 -151.188522339165 DIIS 8 -0.404916906432 -151.188522694362 DIIS 9 -0.404917385683 -151.188523173612 DIIS 10 -0.404917425824 -151.188523213753 DIIS 11 -0.404917548142 -151.188523336072 DIIS 12 -0.404917519096 -151.188523307025 DIIS 13 -0.404917513428 -151.188523301357 DIIS 14 -0.404917507839 -151.188523295769 DIIS 15 -0.404917507237 -151.188523295166 DIIS 16 -0.404917508234 -151.188523296164 DIIS 17 -0.404917508599 -151.188523296528 DIIS 18 -0.404917509072 -151.188523297002 DIIS 19 -0.404917509152 -151.188523297082 DIIS 20 -0.404917509184 -151.188523297113 DIIS 21 -0.404917509169 -151.188523297098 DIIS 22 -0.404917509150 -151.188523297079 DIIS ----------------------------------------------------------- A miracle has come to pass. The CC iterations have converged. @CHECKOUT-I, Total execution time : 2.9300 seconds. in runit xvcc 0 GETMEM: Allocated 152 MB of memory in. there are 1 more gradients @CHECKOUT-I, Total execution time : 0.0000 seconds. in runit xsymcor 0 1 O 8 15.99491 2 O 8 15.99491 3 H 1 1.00783 4 H 1 1.00783 Rotational constants (in cm-1): 0.8512627701 0.8840252762 9.9920131130 Rotational constants (in MHz): 25520.2193992975 26502.4147626879 299553.0591181705 ******************************************************************************** The full molecular point group is C2 . The largest Abelian subgroup of the full molecular point group is C2 . The computational point group is C2 . ******************************************************************************** There are 38 basis functions. @GEOPT-W, Archive file not created for single-point calculation. in runit xjoda 0 One- and two-electron integrals over symmetry-adapted AOs are calculated. Spherical harmonics are used. Integrals less than 0.10E-13 are neglected. Nuclear repulsion energy : 36.7838557855 a.u. required memory for a1 array 4027556 words required memory for a2 array 2092120 words GETMEM: Allocated 30 MB of memory in. @MOLECU-I, One electron integrals required 0.01000 seconds. @TWOEL-I, 31002 integrals of symmetry type I I I I @TWOEL-I, 55925 integrals of symmetry type I J I J @TWOEL-I, 30812 integrals of symmetry type I I J J @TWOEL-I, Total number of 2-e integrals 117739. @MOLECU-I, Two electron integrals required 0.34000 seconds. @CHECKOUT-I, Total execution time : 0.3600 seconds. in runit xvmol 0 GETMEM: Allocated 152 MB of memory in. @CHECKOUT-I, Total execution time : 0.0100 seconds. in runit xvmol2ja 0 There are 38 functions in the AO basis. There are 2 irreducible representations. Irrep # of functions 1 19 2 19 Parameters for SCF calculation: SCF reference function: RHF Maximum number of iterations: 150 Full symmetry point group: C2 Computational point group: C2 Initial density matrix: MOREAD SCF convergence tolerance: 10**(-10) DIIS convergence acceleration: ON Latest start for DIIS: 8 DIIS order: 6 Memory information: 122531 words required. Fock matrices are constructed from AO integral file. GETMEM: Allocated 0 MB of memory in. Initialization and symmetry analysis required 0.000 seconds. @INITGES-I, Occupancies from core Hamiltonian: Alpha population by irrep: 5 4 Beta population by irrep: 5 4 -------------------------------------------------------------------- Iteration Total Energy Largest Density Difference -------------------------------------------------------------------- processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 0 36.7838557855 0.0000000000D+00 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 1 -139.4533919737 0.4619035970D+01 largest error matrix element: -0.1880010370D+01 norm of error vector: 0.7744783564D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 2 -142.7177407044 0.4337417341D+01 largest error matrix element: -0.1474107105D+01 norm of error vector: 0.6997161772D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 3 -148.1488876483 0.4219249962D+01 largest error matrix element: -0.1128192110D+01 norm of error vector: 0.4957134018D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 4 -149.9646847481 0.1628188523D+01 largest error matrix element: -0.7127213619D+00 norm of error vector: 0.2946160049D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 5 -150.5858431292 0.6888176748D+00 largest error matrix element: -0.3539299808D+00 norm of error vector: 0.1491215603D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 6 -150.7372103140 0.4262817035D+00 largest error matrix element: -0.1904807577D+00 norm of error vector: 0.7213246000D+00 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 7 -150.7731556803 0.1775200587D+00 largest error matrix element: -0.8497697341D-01 norm of error vector: 0.3448446259D+00 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 8 -150.7835904783 0.6629035478D-01 largest error matrix element: -0.8034429021D-03 norm of error vector: 0.4291183006D-02 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 9 -150.7835975886 0.1005205344D-02 largest error matrix element: 0.4564594406D-03 norm of error vector: 0.1466056353D-02 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 10 -150.7835986456 0.6641635552D-03 largest error matrix element: 0.1886049931D-03 norm of error vector: 0.4254655407D-03 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 11 -150.7835987469 0.2925867533D-03 largest error matrix element: 0.7476979588D-04 norm of error vector: 0.1601488399D-03 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 12 -150.7835987651 0.1568359175D-03 largest error matrix element: 0.1539948530D-04 norm of error vector: 0.4337600277D-04 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 13 -150.7835987663 0.3375667724D-04 largest error matrix element: -0.2726082414D-05 norm of error vector: 0.8573507814D-05 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 14 -150.7835987663 0.6695375390D-05 largest error matrix element: -0.4243416372D-06 norm of error vector: 0.1909177206D-05 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 15 -150.7835987663 0.4819423162D-06 largest error matrix element: 0.8974531796D-07 norm of error vector: 0.5353768150D-06 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 16 -150.7835987663 0.1838532935D-06 largest error matrix element: 0.1987390457D-07 norm of error vector: 0.8701307700D-07 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 17 -150.7835987663 0.2126917624D-07 largest error matrix element: 0.6067412474D-08 norm of error vector: 0.2960514016D-07 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 18 -150.7835987663 0.6393206187D-08 largest error matrix element: 0.2296404126D-08 norm of error vector: 0.9374014715D-08 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 19 -150.7835987663 0.3380475094D-08 largest error matrix element: -0.8403006632D-09 norm of error vector: 0.2203167381D-08 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 20 -150.7835987663 0.1287100530D-08 largest error matrix element: 0.3202354255D-09 norm of error vector: 0.7057648430D-09 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 21 -150.7835987663 0.4717587779D-09 largest error matrix element: 0.1368876043D-09 norm of error vector: 0.3076948831D-09 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 22 -150.7835987663 0.2654499329D-09 largest error matrix element: 0.3453949707D-10 norm of error vector: 0.9751286709D-10 current occupation vector 5 4 5 4 SCF has converged. processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. E(SCF)= -150.7835987663 0.7739173885D-10 Eigenvector printing suppressed. @PUTMOS-I, Writing converged MOs to NEWMOS. @PUTMOS-I, Symmetry 1 Full 4 Partial 3 @PUTMOS-I, Symmetry 2 Full 4 Partial 3 @PUTMOS-I, NEWMOS already exists and will be deleted. @PRJDEN-I, Analyzing reference function density. Trace of projected alpha density matrix = 1.000000000 Alpha part of wavefunction is symmetric. ORBITAL EIGENVALUES (ALPHA) (1H = 27.2116089 eV) MO # E(hartree) E(eV) FULLSYM COMPSYM ---- -------------------- -------------------- ------- --------- 1 1 -20.6243089332 -561.2206282501 A A (1) 2 20 -20.6240213001 -561.2128012891 B B (2) 3 2 -1.4677941842 -39.9410412656 A A (1) 4 21 -1.2067595920 -32.8378700365 B B (2) 5 22 -0.7036260299 -19.1467963273 B B (2) 6 3 -0.6994467771 -19.0330721344 A A (1) 7 4 -0.5989091825 -16.2972824316 A A (1) 8 5 -0.5120834239 -13.9346138484 A A (1) 9 23 -0.4749729401 -12.9247778789 B B (2) +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 10 6 0.1874041363 5.0995680617 A A (1) 11 24 0.1919263304 5.2226242369 B B (2) 12 25 0.3029500472 8.2437581976 B B (2) 13 26 0.8176377522 22.2492387230 B B (2) 14 7 0.8195656028 22.3016986395 A A (1) 15 27 1.1182752873 30.4300697464 B B (2) 16 8 1.1398860432 31.0181331821 A A (1) 17 9 1.1531948214 31.3802864500 A A (1) 18 28 1.2141688471 33.0394877904 B B (2) 19 29 1.2813856300 34.8685645957 B B (2) 20 10 1.3428403180 36.5408455295 A A (1) 21 30 1.4626595158 39.8013186770 B B (2) 22 11 1.5112612153 41.1238491154 A A (1) 23 31 1.6416315354 44.6714352771 B B (2) 24 12 1.6763746974 45.6168526123 A A (1) 25 13 1.9513876845 53.1003984562 A A (1) 26 32 2.0073761371 54.6239343316 B B (2) 27 14 2.4181933916 65.8029327860 A A (1) 28 33 2.4253363249 65.9973034919 B B (2) 29 15 2.7415547754 74.6021162891 A A (1) 30 16 2.7658414567 75.2629959619 A A (1) 31 34 2.8975113839 78.8459465222 B B (2) 32 17 3.2464329449 88.3406635737 A A (1) 33 35 3.2852973166 89.3982256572 B B (2) 34 36 3.4329890970 93.4171566194 B B (2) 35 18 3.5349220891 96.1909173331 A A (1) 36 37 3.8922920124 105.9155279152 B B (2) 37 19 3.9353487351 107.0871706119 A A (1) 38 38 4.2342510812 115.2207843493 B B (2) VSCF finished. @CHECKOUT-I, Total execution time : 0.1500 seconds. in runit xvscf 0 GETMEM: Allocated 152 MB of memory in. Full RHF integral transformation Transformation of IIII integrals : 1 pass through the AO integral file was required. 31002 AO integrals were read. 36290 MO integrals were written to HF2. Transformation of IIJJ integrals : 1 pass through the AO integral file was required. 30812 AO integrals were read. 36100 MO integrals were written to HF2. Transformation of IJIJ integrals : 1 pass through the AO integral file was required. 55925 AO integrals were read. 65341 MO integrals were written to HF2. Summary of active molecular orbitals: ------------------------------------------------------------------------ Index Eigenvalue Symmetry Index Eigenvalue Symmetry ------------------------------------------------------------------------ 1 -20.6243089 1 20 2.7658415 1 2 -1.4677942 1 21 3.2464329 1 3 -0.6994468 1 22 3.5349221 1 4 -0.5989092 1 23 3.9353487 1 5 -0.5120834 1 24 0.1919263 2 6 -20.6240213 2 25 0.3029500 2 7 -1.2067596 2 26 0.8176378 2 8 -0.7036260 2 27 1.1182753 2 9 -0.4749729 2 28 1.2141688 2 10 0.1874041 1 29 1.2813856 2 11 0.8195656 1 30 1.4626595 2 12 1.1398860 1 31 1.6416315 2 13 1.1531948 1 32 2.0073761 2 14 1.3428403 1 33 2.4253363 2 15 1.5112612 1 34 2.8975114 2 16 1.6763747 1 35 3.2852973 2 17 1.9513877 1 36 3.4329891 2 18 2.4181934 1 37 3.8922920 2 19 2.7415548 1 38 4.2342511 2 ------------------------------------------------------------------------ @CHECKOUT-I, Total execution time : 0.1300 seconds. in runit xvtran 0 GETMEM: Allocated 152 MB of memory in. Processing integrals for CCSD calculation. @GMOIAA-I, Processing MO integrals for spin case AA. @GMOIAA-I, Generation of integral list completed. TYPE NUMBER ---- -------- PPPP 47580 PPPH 56760 PPHH 17161 PHPH 9825 PHHH 5870 HHHH 535 TOTAL 137731 compressed abcd list will be used compressed abcd list will be used @FORMT2-I, Second-order MBPT correlation energies: ---------------------------------------------- E(SCF) = -150.783598766305 a.u. E2(AA) = -0.050039681726 a.u. E2(AB) = -0.291227580577 a.u. E2(TOT) = -0.391306944030 a.u. Total MBPT(2) energy = -151.174905710334 a.u. ---------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.04723 [ 3 3 25 25]-0.03410 [ 4 3 25 25]-0.02886 [ 3 4 25 25]-0.02886 [ 4 4 25 24] 0.02517 [ 4 4 24 25] 0.02517 [ 5 5 27 27]-0.02329 [ 9 9 12 12]-0.02117 [ 5 5 25 25]-0.02096 [ 5 4 27 25] 0.02073 [ 4 5 25 27] 0.02073 [ 9 4 12 25] 0.01875 [ 4 9 25 12] 0.01875 [ 9 3 12 25] 0.01766 [ 3 9 25 12] 0.01766 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.2794046484. ----------------------------------------------------------------------------- @CHECKOUT-I, Total execution time : 0.0500 seconds. in runit xintprc 0 GETMEM: Allocated 152 MB of memory in. CCSD energy will be calculated. Correlation energies computed from initial T amplitudes: Initial T amplitudes: Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.04723 [ 3 3 25 25]-0.03410 [ 4 3 25 25]-0.02886 [ 3 4 25 25]-0.02886 [ 4 4 25 24] 0.02517 [ 4 4 24 25] 0.02517 [ 5 5 27 27]-0.02329 [ 9 9 12 12]-0.02117 [ 5 5 25 25]-0.02096 [ 5 4 27 25] 0.02073 [ 4 5 25 27] 0.02073 [ 9 4 12 25] 0.01875 [ 4 9 25 12] 0.01875 [ 9 3 12 25] 0.01766 [ 3 9 25 12] 0.01766 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.2794046484. ----------------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0500397 a.u. The AB contribution to the correlation energy is: -0.2912276 a.u. The total correlation energy is -0.391306944030 a.u. W(mnij) AB contribution = 0.0557048995 a.u. W(abef) AB contribution = 0.0618818370 a.u. W(mbej) AB contribution = -0.1462872289 a.u. After 1 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0002053595 0.0093863615 8 24 T2 AA 0.0000026632 0.0040729204 9 4 25 12 T2 AB 0.0000010826-0.0042149969 5 5 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0446864 a.u. The AB contribution to the correlation energy is: -0.3035239 a.u. The total correlation energy is -0.392896700173 a.u. Convergence information after 1 iterations: Largest element of residual vector : 0.93863615E-02. Largest element of DIIS residual : 0.93863615E-02. W(mnij) AB contribution = 0.0623274045 a.u. W(abef) AB contribution = 0.0685772986 a.u. W(mbej) AB contribution = -0.1748537955 a.u. After 2 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000322115 0.0016146582 8 24 T2 AA 0.0000003378-0.0003135100 3 2 26 25 T2 AB 0.0000005302-0.0049343572 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0442894 a.u. The AB contribution to the correlation energy is: -0.3137434 a.u. The total correlation energy is -0.402322123935 a.u. Convergence information after 2 iterations: Largest element of residual vector : -0.49343572E-02. Largest element of DIIS residual : -0.49804692E-02. W(mnij) AB contribution = 0.0683768881 a.u. W(abef) AB contribution = 0.0753479992 a.u. W(mbej) AB contribution = -0.1951682036 a.u. After 3 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000263025 0.0019467732 8 24 T2 AA 0.0000002783 0.0004772659 9 4 25 12 T2 AB 0.0000001703-0.0012718522 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0437022 a.u. The AB contribution to the correlation energy is: -0.3161684 a.u. The total correlation energy is -0.403572756774 a.u. Convergence information after 3 iterations: Largest element of residual vector : 0.19467732E-02. Largest element of DIIS residual : 0.13793961E-02. W(mnij) AB contribution = 0.0709067910 a.u. W(abef) AB contribution = 0.0781369050 a.u. W(mbej) AB contribution = -0.2047674062 a.u. After 4 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000061037 0.0004493681 8 24 T2 AA 0.0000000460 0.0000694315 5 3 25 24 T2 AB 0.0000000460-0.0003132430 5 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0434392 a.u. The AB contribution to the correlation energy is: -0.3179667 a.u. The total correlation energy is -0.404845215936 a.u. Convergence information after 4 iterations: Largest element of residual vector : 0.44936812E-03. Largest element of DIIS residual : -0.25060782E-03. W(mnij) AB contribution = 0.0711742020 a.u. W(abef) AB contribution = 0.0784936815 a.u. W(mbej) AB contribution = -0.2059071640 a.u. After 5 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000035633-0.0002523808 8 25 T2 AA 0.0000000110 0.0000256879 5 4 25 24 T2 AB 0.0000000121 0.0000904138 5 4 25 24 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433898 a.u. The AB contribution to the correlation energy is: -0.3181344 a.u. The total correlation energy is -0.404913983511 a.u. Convergence information after 5 iterations: Largest element of residual vector : -0.25238085E-03. Largest element of DIIS residual : -0.19699959E-03. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01503 [ 4 14 ] 0.01035 [ 4 17 ]-0.00801 [ 3 13 ]-0.00761 [ 4 12 ]-0.00730 [ 3 18 ] 0.00730 [ 5 14 ] 0.00643 [ 3 10 ] 0.00611 [ 5 11 ] 0.00585 [ 9 24 ]-0.00583 [ 3 14 ] 0.00567 [ 2 10 ]-0.00517 [ 8 27 ] 0.00510 [ 7 25 ]-0.00495 [ 9 26 ] 0.00490 ----------------------------------------------------------------------------- Norm of T1AA vector ( 130 symmetry allowed elements): 0.0353407736. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05922 [ 3 3 25 25]-0.03876 [ 4 3 25 25]-0.03506 [ 3 4 25 25]-0.03506 [ 4 4 25 24] 0.03258 [ 4 4 24 25] 0.03258 [ 5 5 25 25]-0.03001 [ 5 5 27 27]-0.02439 [ 5 4 25 25]-0.02409 [ 4 5 25 25]-0.02409 [ 5 5 24 24]-0.02209 [ 4 4 24 24]-0.02201 [ 9 9 12 12]-0.02172 [ 5 4 24 25] 0.02031 [ 4 5 25 24] 0.02031 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.3135679956. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0712202474 a.u. W(abef) AB contribution = 0.0785635991 a.u. W(mbej) AB contribution = -0.2061152865 a.u. After 6 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000013162-0.0000945868 8 25 T2 AA 0.0000000044-0.0000071402 4 3 25 24 T2 AB 0.0000000046 0.0000358186 3 3 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433825 a.u. The AB contribution to the correlation energy is: -0.3181608 a.u. The total correlation energy is -0.404925763423 a.u. Convergence information after 6 iterations: Largest element of residual vector : -0.94586837E-04. Largest element of DIIS residual : -0.56180630E-04. W(mnij) AB contribution = 0.0711972498 a.u. W(abef) AB contribution = 0.0785416667 a.u. W(mbej) AB contribution = -0.2060401093 a.u. After 7 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000006280-0.0000485985 9 24 T2 AA 0.0000000022-0.0000045092 4 3 25 24 T2 AB 0.0000000016 0.0000126778 3 3 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433863 a.u. The AB contribution to the correlation energy is: -0.3181509 a.u. The total correlation energy is -0.404923570760 a.u. Convergence information after 7 iterations: Largest element of residual vector : -0.48598458E-04. Largest element of DIIS residual : 0.30486953E-04. W(mnij) AB contribution = 0.0711993717 a.u. W(abef) AB contribution = 0.0785440183 a.u. W(mbej) AB contribution = -0.2060431129 a.u. After 8 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000002528 0.0000238718 9 25 T2 AA 0.0000000007-0.0000018078 4 3 25 24 T2 AB 0.0000000007 0.0000047415 4 3 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433872 a.u. The AB contribution to the correlation energy is: -0.3181494 a.u. The total correlation energy is -0.404923926715 a.u. Convergence information after 8 iterations: Largest element of residual vector : 0.23871847E-04. Largest element of DIIS residual : 0.18490122E-04. W(mnij) AB contribution = 0.0711974624 a.u. W(abef) AB contribution = 0.0785411775 a.u. W(mbej) AB contribution = -0.2060346555 a.u. After 9 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000001365 0.0000127721 9 25 T2 AA 0.0000000003-0.0000004734 4 3 25 24 T2 AB 0.0000000003-0.0000034347 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433878 a.u. The AB contribution to the correlation energy is: -0.3181488 a.u. The total correlation energy is -0.404924406345 a.u. Convergence information after 9 iterations: Largest element of residual vector : 0.12772122E-04. Largest element of DIIS residual : 0.83915263E-05. W(mnij) AB contribution = 0.0711984869 a.u. W(abef) AB contribution = 0.0785423026 a.u. W(mbej) AB contribution = -0.2060379018 a.u. After 10 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000727 0.0000071260 9 25 T2 AA 0.0000000002 0.0000003638 5 3 25 24 T2 AB 0.0000000002-0.0000016189 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433877 a.u. The AB contribution to the correlation energy is: -0.3181491 a.u. The total correlation energy is -0.404924446189 a.u. Convergence information after 10 iterations: Largest element of residual vector : 0.71260038E-05. Largest element of DIIS residual : 0.28543478E-05. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01521 [ 4 14 ] 0.01034 [ 4 17 ]-0.00800 [ 3 13 ]-0.00760 [ 3 18 ] 0.00730 [ 4 12 ]-0.00729 [ 5 14 ] 0.00642 [ 9 24 ]-0.00614 [ 3 10 ] 0.00612 [ 5 11 ] 0.00585 [ 3 14 ] 0.00567 [ 2 10 ]-0.00515 [ 8 27 ] 0.00513 [ 7 25 ]-0.00498 [ 9 26 ] 0.00493 ----------------------------------------------------------------------------- Norm of T1AA vector ( 130 symmetry allowed elements): 0.0355094527. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05921 [ 3 3 25 25]-0.03866 [ 4 3 25 25]-0.03503 [ 3 4 25 25]-0.03503 [ 4 4 25 24] 0.03258 [ 4 4 24 25] 0.03258 [ 5 5 25 25]-0.03002 [ 5 5 27 27]-0.02439 [ 5 4 25 25]-0.02415 [ 4 5 25 25]-0.02415 [ 5 5 24 24]-0.02211 [ 4 4 24 24]-0.02201 [ 9 9 12 12]-0.02171 [ 5 4 24 25] 0.02036 [ 4 5 25 24] 0.02036 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.3135254114. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0711983682 a.u. W(abef) AB contribution = 0.0785421418 a.u. W(mbej) AB contribution = -0.2060375355 a.u. After 11 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000237 0.0000017469 9 25 T2 AA 0.0000000001 0.0000002204 5 3 25 24 T2 AB 0.0000000001-0.0000008980 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433877 a.u. The AB contribution to the correlation energy is: -0.3181492 a.u. The total correlation energy is -0.404924568388 a.u. Convergence information after 11 iterations: Largest element of residual vector : 0.17468932E-05. Largest element of DIIS residual : 0.80092406E-06. W(mnij) AB contribution = 0.0711984618 a.u. W(abef) AB contribution = 0.0785423431 a.u. W(mbej) AB contribution = -0.2060381319 a.u. After 12 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000070 0.0000005649 9 25 T2 AA 0.0000000000 0.0000000738 5 3 25 24 T2 AB 0.0000000000 0.0000001635 5 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433876 a.u. The AB contribution to the correlation energy is: -0.3181493 a.u. The total correlation energy is -0.404924539302 a.u. Convergence information after 12 iterations: Largest element of residual vector : 0.56485750E-06. Largest element of DIIS residual : -0.29249016E-06. W(mnij) AB contribution = 0.0711984201 a.u. W(abef) AB contribution = 0.0785422984 a.u. W(mbej) AB contribution = -0.2060380005 a.u. After 13 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000019-0.0000001290 4 10 T2 AA 0.0000000000-0.0000000210 9 4 25 12 T2 AB 0.0000000000-0.0000000942 5 5 24 24 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433876 a.u. The AB contribution to the correlation energy is: -0.3181493 a.u. The total correlation energy is -0.404924533609 a.u. Convergence information after 13 iterations: Largest element of residual vector : -0.12900337E-06. Largest element of DIIS residual : -0.83937790E-07. W(mnij) AB contribution = 0.0711984002 a.u. W(abef) AB contribution = 0.0785422764 a.u. W(mbej) AB contribution = -0.2060379256 a.u. After 14 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000010 0.0000000652 9 25 T2 AA 0.0000000000-0.0000000087 9 4 25 12 T2 AB 0.0000000000 0.0000000288 5 5 25 24 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433876 a.u. The AB contribution to the correlation energy is: -0.3181492 a.u. The total correlation energy is -0.404924528019 a.u. Convergence information after 14 iterations: Largest element of residual vector : 0.65173583E-07. Largest element of DIIS residual : 0.24584830E-07. W(mnij) AB contribution = 0.0711983912 a.u. W(abef) AB contribution = 0.0785422634 a.u. W(mbej) AB contribution = -0.2060378840 a.u. After 15 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000003 0.0000000214 9 25 T2 AA 0.0000000000 0.0000000016 8 4 25 10 T2 AB 0.0000000000-0.0000000081 5 5 24 24 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433876 a.u. The AB contribution to the correlation energy is: -0.3181492 a.u. The total correlation energy is -0.404924527416 a.u. Convergence information after 15 iterations: Largest element of residual vector : 0.21369522E-07. Largest element of DIIS residual : 0.16315189E-07. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01520 [ 4 14 ] 0.01034 [ 4 17 ]-0.00800 [ 3 13 ]-0.00760 [ 3 18 ] 0.00730 [ 4 12 ]-0.00729 [ 5 14 ] 0.00642 [ 9 24 ]-0.00614 [ 3 10 ] 0.00612 [ 5 11 ] 0.00585 [ 3 14 ] 0.00567 [ 2 10 ]-0.00515 [ 8 27 ] 0.00513 [ 7 25 ]-0.00498 [ 9 26 ] 0.00493 ----------------------------------------------------------------------------- Norm of T1AA vector ( 130 symmetry allowed elements): 0.0355092786. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05921 [ 3 3 25 25]-0.03866 [ 4 3 25 25]-0.03503 [ 3 4 25 25]-0.03503 [ 4 4 25 24] 0.03258 [ 4 4 24 25] 0.03258 [ 5 5 25 25]-0.03002 [ 5 5 27 27]-0.02439 [ 5 4 25 25]-0.02415 [ 4 5 25 25]-0.02415 [ 5 5 24 24]-0.02211 [ 4 4 24 24]-0.02201 [ 9 9 12 12]-0.02171 [ 5 4 24 25] 0.02036 [ 4 5 25 24] 0.02036 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.3135257429. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0711983909 a.u. W(abef) AB contribution = 0.0785422622 a.u. W(mbej) AB contribution = -0.2060378804 a.u. After 16 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000001 0.0000000095 9 25 T2 AA 0.0000000000-0.0000000008 5 4 25 24 T2 AB 0.0000000000-0.0000000030 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433876 a.u. The AB contribution to the correlation energy is: -0.3181492 a.u. The total correlation energy is -0.404924528412 a.u. Convergence information after 16 iterations: Largest element of residual vector : 0.94748581E-08. Largest element of DIIS residual : 0.67325358E-08. W(mnij) AB contribution = 0.0711983924 a.u. W(abef) AB contribution = 0.0785422642 a.u. W(mbej) AB contribution = -0.2060378864 a.u. After 17 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000001 0.0000000062 9 25 T2 AA 0.0000000000-0.0000000004 5 3 27 25 T2 AB 0.0000000000-0.0000000015 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433876 a.u. The AB contribution to the correlation energy is: -0.3181492 a.u. The total correlation energy is -0.404924528776 a.u. Convergence information after 17 iterations: Largest element of residual vector : 0.62400551E-08. Largest element of DIIS residual : 0.38619551E-08. W(mnij) AB contribution = 0.0711983932 a.u. W(abef) AB contribution = 0.0785422651 a.u. W(mbej) AB contribution = -0.2060378894 a.u. After 18 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000023 9 25 T2 AA 0.0000000000 0.0000000001 9 5 25 12 T2 AB 0.0000000000-0.0000000012 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433876 a.u. The AB contribution to the correlation energy is: -0.3181492 a.u. The total correlation energy is -0.404924529250 a.u. Convergence information after 18 iterations: Largest element of residual vector : 0.23190449E-08. Largest element of DIIS residual : 0.14334112E-08. W(mnij) AB contribution = 0.0711983936 a.u. W(abef) AB contribution = 0.0785422656 a.u. W(mbej) AB contribution = -0.2060378908 a.u. After 19 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000013 9 25 T2 AA 0.0000000000 0.0000000000 9 5 25 12 T2 AB 0.0000000000-0.0000000003 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433876 a.u. The AB contribution to the correlation energy is: -0.3181492 a.u. The total correlation energy is -0.404924529330 a.u. Convergence information after 19 iterations: Largest element of residual vector : 0.12800537E-08. Largest element of DIIS residual : 0.70559906E-09. W(mnij) AB contribution = 0.0711983936 a.u. W(abef) AB contribution = 0.0785422657 a.u. W(mbej) AB contribution = -0.2060378911 a.u. After 20 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000005 9 25 T2 AA 0.0000000000 0.0000000000 9 4 25 12 T2 AB 0.0000000000 0.0000000001 5 5 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433876 a.u. The AB contribution to the correlation energy is: -0.3181492 a.u. The total correlation energy is -0.404924529362 a.u. Convergence information after 20 iterations: Largest element of residual vector : 0.47023832E-09. Largest element of DIIS residual : -0.32284260E-09. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01520 [ 4 14 ] 0.01034 [ 4 17 ]-0.00800 [ 3 13 ]-0.00760 [ 3 18 ] 0.00730 [ 4 12 ]-0.00729 [ 5 14 ] 0.00642 [ 9 24 ]-0.00614 [ 3 10 ] 0.00612 [ 5 11 ] 0.00585 [ 3 14 ] 0.00567 [ 2 10 ]-0.00515 [ 8 27 ] 0.00513 [ 7 25 ]-0.00498 [ 9 26 ] 0.00493 ----------------------------------------------------------------------------- Norm of T1AA vector ( 130 symmetry allowed elements): 0.0355092912. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05921 [ 3 3 25 25]-0.03866 [ 4 3 25 25]-0.03503 [ 3 4 25 25]-0.03503 [ 4 4 25 24] 0.03258 [ 4 4 24 25] 0.03258 [ 5 5 25 25]-0.03002 [ 5 5 27 27]-0.02439 [ 5 4 25 25]-0.02415 [ 4 5 25 25]-0.02415 [ 5 5 24 24]-0.02211 [ 4 4 24 24]-0.02201 [ 9 9 12 12]-0.02171 [ 5 4 24 25] 0.02036 [ 4 5 25 24] 0.02036 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.3135257502. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0711983936 a.u. W(abef) AB contribution = 0.0785422656 a.u. W(mbej) AB contribution = -0.2060378909 a.u. After 21 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000002 9 25 T2 AA 0.0000000000 0.0000000000 4 3 25 24 T2 AB 0.0000000000 0.0000000001 5 5 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433876 a.u. The AB contribution to the correlation energy is: -0.3181492 a.u. The total correlation energy is -0.404924529346 a.u. Convergence information after 21 iterations: Largest element of residual vector : 0.20099279E-09. Largest element of DIIS residual : -0.75268328E-10. W(mnij) AB contribution = 0.0711983936 a.u. W(abef) AB contribution = 0.0785422656 a.u. W(mbej) AB contribution = -0.2060378907 a.u. After 22 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000-0.0000000001 9 24 T2 AA 0.0000000000 0.0000000000 4 3 25 24 T2 AB 0.0000000000 0.0000000000 5 5 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433876 a.u. The AB contribution to the correlation energy is: -0.3181492 a.u. The total correlation energy is -0.404924529333 a.u. Convergence information after 22 iterations: Largest element of residual vector : -0.51809721E-10. Largest element of DIIS residual : -0.24024560E-10. Amplitude equations converged in 22iterations. The AA contribution to the correlation energy is: -0.0433876 a.u. The AB contribution to the correlation energy is: -0.3181492 a.u. The total correlation energy is -0.404924529327 a.u. The CC iterations have converged. Summary of iterative solution of CC equations ----------------------------------------------------------- Correlation Total Iteration Energy Energy ----------------------------------------------------------- 0 -0.391306944030 -151.174905710334 DIIS 1 -0.392896700173 -151.176495466477 DIIS 2 -0.402322123935 -151.185920890239 DIIS 3 -0.403572756774 -151.187171523078 DIIS 4 -0.404845215936 -151.188443982240 DIIS 5 -0.404913983511 -151.188512749816 DIIS 6 -0.404925763423 -151.188524529727 DIIS 7 -0.404923570760 -151.188522337065 DIIS 8 -0.404923926715 -151.188522693020 DIIS 9 -0.404924406345 -151.188523172650 DIIS 10 -0.404924446189 -151.188523212494 DIIS 11 -0.404924568388 -151.188523334693 DIIS 12 -0.404924539302 -151.188523305606 DIIS 13 -0.404924533609 -151.188523299914 DIIS 14 -0.404924528019 -151.188523294323 DIIS 15 -0.404924527416 -151.188523293720 DIIS 16 -0.404924528412 -151.188523294716 DIIS 17 -0.404924528776 -151.188523295081 DIIS 18 -0.404924529250 -151.188523295554 DIIS 19 -0.404924529330 -151.188523295635 DIIS 20 -0.404924529362 -151.188523295666 DIIS 21 -0.404924529346 -151.188523295651 DIIS 22 -0.404924529327 -151.188523295632 DIIS ----------------------------------------------------------- A miracle has come to pass. The CC iterations have converged. @CHECKOUT-I, Total execution time : 2.9500 seconds. in runit xvcc 0 GETMEM: Allocated 152 MB of memory in. there are 1 more gradients @CHECKOUT-I, Total execution time : 0.0000 seconds. in runit xsymcor 0 1 O 8 15.99491 2 O 8 15.99491 3 H 1 1.00783 4 H 1 1.00783 Rotational constants (in cm-1): 0.8514496394 0.8841929091 9.9876860327 Rotational constants (in MHz): 25525.8216017804 26507.4402691054 299423.3364952942 ******************************************************************************** The full molecular point group is C2 . The largest Abelian subgroup of the full molecular point group is C2 . The computational point group is C2 . ******************************************************************************** There are 38 basis functions. @GEOPT-W, Archive file not created for single-point calculation. in runit xjoda 0 One- and two-electron integrals over symmetry-adapted AOs are calculated. Spherical harmonics are used. Integrals less than 0.10E-13 are neglected. Nuclear repulsion energy : 36.7848170766 a.u. required memory for a1 array 4027556 words required memory for a2 array 2092120 words GETMEM: Allocated 30 MB of memory in. @MOLECU-I, One electron integrals required 0.00000 seconds. @TWOEL-I, 31002 integrals of symmetry type I I I I @TWOEL-I, 55925 integrals of symmetry type I J I J @TWOEL-I, 30812 integrals of symmetry type I I J J @TWOEL-I, Total number of 2-e integrals 117739. @MOLECU-I, Two electron integrals required 0.34000 seconds. @CHECKOUT-I, Total execution time : 0.3500 seconds. in runit xvmol 0 GETMEM: Allocated 152 MB of memory in. @CHECKOUT-I, Total execution time : 0.0100 seconds. in runit xvmol2ja 0 There are 38 functions in the AO basis. There are 2 irreducible representations. Irrep # of functions 1 19 2 19 Parameters for SCF calculation: SCF reference function: RHF Maximum number of iterations: 150 Full symmetry point group: C2 Computational point group: C2 Initial density matrix: MOREAD SCF convergence tolerance: 10**(-10) DIIS convergence acceleration: ON Latest start for DIIS: 8 DIIS order: 6 Memory information: 122531 words required. Fock matrices are constructed from AO integral file. GETMEM: Allocated 0 MB of memory in. Initialization and symmetry analysis required 0.000 seconds. @INITGES-I, Occupancies from core Hamiltonian: Alpha population by irrep: 5 4 Beta population by irrep: 5 4 -------------------------------------------------------------------- Iteration Total Energy Largest Density Difference -------------------------------------------------------------------- processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 0 36.7848170766 0.0000000000D+00 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 1 -139.4531269297 0.4618872231D+01 largest error matrix element: 0.1880049951D+01 norm of error vector: 0.7744200942D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 2 -142.7152556368 0.4337261478D+01 largest error matrix element: 0.1474252921D+01 norm of error vector: 0.6998380176D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 3 -148.1476575057 0.4219568910D+01 largest error matrix element: 0.1128228256D+01 norm of error vector: 0.4957970066D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 4 -149.9633968067 0.1628612472D+01 largest error matrix element: -0.7130122271D+00 norm of error vector: 0.2948125684D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 5 -150.5854034000 0.6892725492D+00 largest error matrix element: -0.3542539499D+00 norm of error vector: 0.1492771266D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 6 -150.7370777260 0.4267559234D+00 largest error matrix element: 0.1907264963D+00 norm of error vector: 0.7222760289D+00 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 7 -150.7731164524 0.1777465784D+00 largest error matrix element: 0.8510191556D-01 norm of error vector: 0.3453817871D+00 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 8 -150.7835843984 0.6639328234D-01 largest error matrix element: 0.8061994032D-03 norm of error vector: 0.4304131345D-02 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 9 -150.7835915601 0.1010313665D-02 largest error matrix element: -0.4580089996D-03 norm of error vector: 0.1471958514D-02 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 10 -150.7835926257 0.6667956370D-03 largest error matrix element: 0.1890664613D-03 norm of error vector: 0.4266950847D-03 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 11 -150.7835927275 0.2931639305D-03 largest error matrix element: 0.7496472313D-04 norm of error vector: 0.1605820641D-03 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 12 -150.7835927458 0.1571510816D-03 largest error matrix element: 0.1544337122D-04 norm of error vector: 0.4350080062D-04 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 13 -150.7835927470 0.3382735318D-04 largest error matrix element: 0.2735972335D-05 norm of error vector: 0.8599791139D-05 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 14 -150.7835927470 0.6716540556D-05 largest error matrix element: 0.4247708415D-06 norm of error vector: 0.1912396163D-05 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 15 -150.7835927470 0.4831435269D-06 largest error matrix element: -0.9016464912D-07 norm of error vector: 0.5373151144D-06 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 16 -150.7835927470 0.1847299353D-06 largest error matrix element: 0.1997913870D-07 norm of error vector: 0.8759980646D-07 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 17 -150.7835927470 0.2138366455D-07 largest error matrix element: 0.6050660724D-08 norm of error vector: 0.2976746756D-07 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 18 -150.7835927470 0.6435312616D-08 largest error matrix element: 0.2336345852D-08 norm of error vector: 0.9482350125D-08 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 19 -150.7835927470 0.3444913875D-08 largest error matrix element: -0.8531790696D-09 norm of error vector: 0.2238517868D-08 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 20 -150.7835927470 0.1311182024D-08 largest error matrix element: 0.3235843281D-09 norm of error vector: 0.7139484489D-09 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 21 -150.7835927470 0.4767724410D-09 largest error matrix element: -0.1383747113D-09 norm of error vector: 0.3112489165D-09 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 22 -150.7835927470 0.2675451111D-09 largest error matrix element: 0.3522523504D-10 norm of error vector: 0.9897839740D-10 current occupation vector 5 4 5 4 SCF has converged. processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. E(SCF)= -150.7835927470 0.7876669456D-10 Eigenvector printing suppressed. @PUTMOS-I, Writing converged MOs to NEWMOS. @PUTMOS-I, Symmetry 1 Full 4 Partial 3 @PUTMOS-I, Symmetry 2 Full 4 Partial 3 @PUTMOS-I, NEWMOS already exists and will be deleted. @PRJDEN-I, Analyzing reference function density. Trace of projected alpha density matrix = 1.000000000 Alpha part of wavefunction is symmetric. ORBITAL EIGENVALUES (ALPHA) (1H = 27.2116089 eV) MO # E(hartree) E(eV) FULLSYM COMPSYM ---- -------------------- -------------------- ------- --------- 1 1 -20.6243029933 -561.2204666140 A A (1) 2 20 -20.6240152105 -561.2126355825 B B (2) 3 2 -1.4678201224 -39.9417470865 A A (1) 4 21 -1.2066329184 -32.8344230456 B B (2) 5 22 -0.7035818683 -19.1455946197 B B (2) 6 3 -0.6994462408 -19.0330575409 A A (1) 7 4 -0.5989273527 -16.2977768745 A A (1) 8 5 -0.5120120313 -13.9326711405 A A (1) 9 23 -0.4749480931 -12.9241017523 B B (2) +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 10 6 0.1873634068 5.0984597468 A A (1) 11 24 0.1919334878 5.2228190015 B B (2) 12 25 0.3030533412 8.2465689919 B B (2) 13 26 0.8174679658 22.2446185638 B B (2) 14 7 0.8193726961 22.2964493375 A A (1) 15 27 1.1183010961 30.4307720455 B B (2) 16 8 1.1399411100 31.0196316384 A A (1) 17 9 1.1531988932 31.3803972496 A A (1) 18 28 1.2141365257 33.0386082727 B B (2) 19 29 1.2814281004 34.8697202851 B B (2) 20 10 1.3427673308 36.5388594312 A A (1) 21 30 1.4626101444 39.7999752042 B B (2) 22 11 1.5111878322 41.1218522436 A A (1) 23 31 1.6416546158 44.6720633318 B B (2) 24 12 1.6763129507 45.6151723862 A A (1) 25 13 1.9514201785 53.1012826699 A A (1) 26 32 2.0073902113 54.6243173118 B B (2) 27 14 2.4177993541 65.7922103890 A A (1) 28 33 2.4248195618 65.9832415367 B B (2) 29 15 2.7415456612 74.6018682784 A A (1) 30 16 2.7659762605 75.2666641894 A A (1) 31 34 2.8971585431 78.8363451565 B B (2) 32 17 3.2461307242 88.3324396612 A A (1) 33 35 3.2851560562 89.3943817322 B B (2) 34 36 3.4332144607 93.4232891297 B B (2) 35 18 3.5349412722 96.1914393355 A A (1) 36 37 3.8921980158 105.9129701158 B B (2) 37 19 3.9351180052 107.0808920819 A A (1) 38 38 4.2342986278 115.2220781680 B B (2) VSCF finished. @CHECKOUT-I, Total execution time : 0.1600 seconds. in runit xvscf 0 GETMEM: Allocated 152 MB of memory in. Full RHF integral transformation Transformation of IIII integrals : 1 pass through the AO integral file was required. 31002 AO integrals were read. 36290 MO integrals were written to HF2. Transformation of IIJJ integrals : 1 pass through the AO integral file was required. 30812 AO integrals were read. 36100 MO integrals were written to HF2. Transformation of IJIJ integrals : 1 pass through the AO integral file was required. 55925 AO integrals were read. 65341 MO integrals were written to HF2. Summary of active molecular orbitals: ------------------------------------------------------------------------ Index Eigenvalue Symmetry Index Eigenvalue Symmetry ------------------------------------------------------------------------ 1 -20.6243030 1 20 2.7659763 1 2 -1.4678201 1 21 3.2461307 1 3 -0.6994462 1 22 3.5349413 1 4 -0.5989274 1 23 3.9351180 1 5 -0.5120120 1 24 0.1919335 2 6 -20.6240152 2 25 0.3030533 2 7 -1.2066329 2 26 0.8174680 2 8 -0.7035819 2 27 1.1183011 2 9 -0.4749481 2 28 1.2141365 2 10 0.1873634 1 29 1.2814281 2 11 0.8193727 1 30 1.4626101 2 12 1.1399411 1 31 1.6416546 2 13 1.1531989 1 32 2.0073902 2 14 1.3427673 1 33 2.4248196 2 15 1.5111878 1 34 2.8971585 2 16 1.6763130 1 35 3.2851561 2 17 1.9514202 1 36 3.4332145 2 18 2.4177994 1 37 3.8921980 2 19 2.7415457 1 38 4.2342986 2 ------------------------------------------------------------------------ @CHECKOUT-I, Total execution time : 0.1400 seconds. in runit xvtran 0 GETMEM: Allocated 152 MB of memory in. Processing integrals for CCSD calculation. @GMOIAA-I, Processing MO integrals for spin case AA. @GMOIAA-I, Generation of integral list completed. TYPE NUMBER ---- -------- PPPP 47580 PPPH 56760 PPHH 17161 PHPH 9825 PHHH 5870 HHHH 535 TOTAL 137731 compressed abcd list will be used compressed abcd list will be used @FORMT2-I, Second-order MBPT correlation energies: ---------------------------------------------- E(SCF) = -150.783592746989 a.u. E2(AA) = -0.050040878006 a.u. E2(AB) = -0.291231887391 a.u. E2(TOT) = -0.391313643402 a.u. Total MBPT(2) energy = -151.174906390391 a.u. ---------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.04728 [ 3 3 25 25]-0.03410 [ 4 3 25 25]-0.02887 [ 3 4 25 25]-0.02887 [ 4 4 25 24] 0.02515 [ 4 4 24 25] 0.02515 [ 5 5 27 27]-0.02329 [ 9 9 12 12]-0.02121 [ 5 5 25 25]-0.02096 [ 5 4 27 25] 0.02074 [ 4 5 25 27] 0.02074 [ 9 4 12 25] 0.01877 [ 4 9 25 12] 0.01877 [ 9 3 12 25] 0.01767 [ 3 9 25 12] 0.01767 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.2794050957. ----------------------------------------------------------------------------- @CHECKOUT-I, Total execution time : 0.0500 seconds. in runit xintprc 0 GETMEM: Allocated 152 MB of memory in. CCSD energy will be calculated. Correlation energies computed from initial T amplitudes: Initial T amplitudes: Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.04728 [ 3 3 25 25]-0.03410 [ 4 3 25 25]-0.02887 [ 3 4 25 25]-0.02887 [ 4 4 25 24] 0.02515 [ 4 4 24 25] 0.02515 [ 5 5 27 27]-0.02329 [ 9 9 12 12]-0.02121 [ 5 5 25 25]-0.02096 [ 5 4 27 25] 0.02074 [ 4 5 25 27] 0.02074 [ 9 4 12 25] 0.01877 [ 4 9 25 12] 0.01877 [ 9 3 12 25] 0.01767 [ 3 9 25 12] 0.01767 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.2794050957. ----------------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0500409 a.u. The AB contribution to the correlation energy is: -0.2912319 a.u. The total correlation energy is -0.391313643402 a.u. W(mnij) AB contribution = 0.0557053993 a.u. W(abef) AB contribution = 0.0618824007 a.u. W(mbej) AB contribution = -0.1462872339 a.u. After 1 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0002053421 0.0093851260 8 24 T2 AA 0.0000026631 0.0040777943 9 4 25 12 T2 AB 0.0000010826-0.0042153822 5 5 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0446873 a.u. The AB contribution to the correlation energy is: -0.3035286 a.u. The total correlation energy is -0.392903250420 a.u. Convergence information after 1 iterations: Largest element of residual vector : 0.93851260E-02. Largest element of DIIS residual : 0.93851260E-02. W(mnij) AB contribution = 0.0623281729 a.u. W(abef) AB contribution = 0.0685787080 a.u. W(mbej) AB contribution = -0.1748551581 a.u. After 2 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000322170 0.0016146059 8 24 T2 AA 0.0000003379-0.0003136655 3 2 26 25 T2 AB 0.0000005301-0.0049382166 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0442901 a.u. The AB contribution to the correlation energy is: -0.3137477 a.u. The total correlation energy is -0.402327986394 a.u. Convergence information after 2 iterations: Largest element of residual vector : -0.49382166E-02. Largest element of DIIS residual : -0.49843503E-02. W(mnij) AB contribution = 0.0683778090 a.u. W(abef) AB contribution = 0.0753492852 a.u. W(mbej) AB contribution = -0.1951695123 a.u. After 3 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000263040 0.0019458872 8 24 T2 AA 0.0000002783 0.0004777512 9 4 25 12 T2 AB 0.0000001702-0.0012728919 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0437029 a.u. The AB contribution to the correlation energy is: -0.3161732 a.u. The total correlation energy is -0.403579020263 a.u. Convergence information after 3 iterations: Largest element of residual vector : 0.19458872E-02. Largest element of DIIS residual : 0.13783982E-02. W(mnij) AB contribution = 0.0709070970 a.u. W(abef) AB contribution = 0.0781373885 a.u. W(mbej) AB contribution = -0.2047660527 a.u. After 4 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000061055 0.0004489877 8 24 T2 AA 0.0000000460 0.0000694361 5 3 25 24 T2 AB 0.0000000460-0.0003131736 5 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0434400 a.u. The AB contribution to the correlation energy is: -0.3179712 a.u. The total correlation energy is -0.404851238003 a.u. Convergence information after 4 iterations: Largest element of residual vector : 0.44898769E-03. Largest element of DIIS residual : -0.25051236E-03. W(mnij) AB contribution = 0.0711744232 a.u. W(abef) AB contribution = 0.0784939877 a.u. W(mbej) AB contribution = -0.2059052694 a.u. After 5 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000035638-0.0002522944 8 25 T2 AA 0.0000000110 0.0000256941 5 4 25 24 T2 AB 0.0000000121 0.0000903232 5 4 25 24 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433906 a.u. The AB contribution to the correlation energy is: -0.3181388 a.u. The total correlation energy is -0.404920002628 a.u. Convergence information after 5 iterations: Largest element of residual vector : -0.25229445E-03. Largest element of DIIS residual : -0.19687602E-03. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01502 [ 4 14 ] 0.01034 [ 4 17 ]-0.00800 [ 3 13 ]-0.00761 [ 3 18 ] 0.00730 [ 4 12 ]-0.00729 [ 5 14 ] 0.00642 [ 3 10 ] 0.00611 [ 5 11 ] 0.00586 [ 9 24 ]-0.00585 [ 3 14 ] 0.00567 [ 2 10 ]-0.00517 [ 8 27 ] 0.00510 [ 7 25 ]-0.00495 [ 9 26 ] 0.00491 ----------------------------------------------------------------------------- Norm of T1AA vector ( 130 symmetry allowed elements): 0.0353401381. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05927 [ 3 3 25 25]-0.03876 [ 4 3 25 25]-0.03507 [ 3 4 25 25]-0.03507 [ 4 4 25 24] 0.03256 [ 4 4 24 25] 0.03256 [ 5 5 25 25]-0.03000 [ 5 5 27 27]-0.02439 [ 5 4 25 25]-0.02408 [ 4 5 25 25]-0.02408 [ 5 5 24 24]-0.02205 [ 4 4 24 24]-0.02196 [ 9 9 12 12]-0.02175 [ 5 4 24 25] 0.02028 [ 4 5 25 24] 0.02028 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.3135657953. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0712204415 a.u. W(abef) AB contribution = 0.0785638513 a.u. W(mbej) AB contribution = -0.2061132252 a.u. After 6 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000013164-0.0000945238 8 25 T2 AA 0.0000000044-0.0000071638 4 3 25 24 T2 AB 0.0000000046 0.0000357894 3 3 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433833 a.u. The AB contribution to the correlation energy is: -0.3181652 a.u. The total correlation energy is -0.404931782714 a.u. Convergence information after 6 iterations: Largest element of residual vector : -0.94523783E-04. Largest element of DIIS residual : -0.56127434E-04. W(mnij) AB contribution = 0.0711974500 a.u. W(abef) AB contribution = 0.0785419228 a.u. W(mbej) AB contribution = -0.2060380594 a.u. After 7 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000006283-0.0000486967 9 24 T2 AA 0.0000000022-0.0000045069 4 3 25 24 T2 AB 0.0000000016 0.0000126749 3 3 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433871 a.u. The AB contribution to the correlation energy is: -0.3181553 a.u. The total correlation energy is -0.404929591360 a.u. Convergence information after 7 iterations: Largest element of residual vector : -0.48696694E-04. Largest element of DIIS residual : 0.30494368E-04. W(mnij) AB contribution = 0.0711995623 a.u. W(abef) AB contribution = 0.0785442650 a.u. W(mbej) AB contribution = -0.2060410317 a.u. After 8 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000002530 0.0000239073 9 25 T2 AA 0.0000000007-0.0000018126 4 3 25 24 T2 AB 0.0000000007 0.0000047433 4 3 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433881 a.u. The AB contribution to the correlation energy is: -0.3181538 a.u. The total correlation energy is -0.404929945745 a.u. Convergence information after 8 iterations: Largest element of residual vector : 0.23907251E-04. Largest element of DIIS residual : 0.18519282E-04. W(mnij) AB contribution = 0.0711976534 a.u. W(abef) AB contribution = 0.0785414250 a.u. W(mbej) AB contribution = -0.2060325753 a.u. After 9 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000001366 0.0000127767 9 25 T2 AA 0.0000000003-0.0000004725 4 3 25 24 T2 AB 0.0000000003-0.0000034419 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433886 a.u. The AB contribution to the correlation energy is: -0.3181532 a.u. The total correlation energy is -0.404930425067 a.u. Convergence information after 9 iterations: Largest element of residual vector : 0.12776682E-04. Largest element of DIIS residual : 0.83882151E-05. W(mnij) AB contribution = 0.0711986781 a.u. W(abef) AB contribution = 0.0785425504 a.u. W(mbej) AB contribution = -0.2060358222 a.u. After 10 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000727 0.0000071265 9 25 T2 AA 0.0000000002 0.0000003641 5 3 25 24 T2 AB 0.0000000002-0.0000016194 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433885 a.u. The AB contribution to the correlation energy is: -0.3181535 a.u. The total correlation energy is -0.404930465160 a.u. Convergence information after 10 iterations: Largest element of residual vector : 0.71265446E-05. Largest element of DIIS residual : 0.28532799E-05. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01520 [ 4 14 ] 0.01033 [ 4 17 ]-0.00800 [ 3 13 ]-0.00760 [ 3 18 ] 0.00730 [ 4 12 ]-0.00729 [ 5 14 ] 0.00641 [ 9 24 ]-0.00615 [ 3 10 ] 0.00612 [ 5 11 ] 0.00586 [ 3 14 ] 0.00566 [ 2 10 ]-0.00514 [ 8 27 ] 0.00513 [ 7 25 ]-0.00497 [ 9 26 ] 0.00493 ----------------------------------------------------------------------------- Norm of T1AA vector ( 130 symmetry allowed elements): 0.0355089440. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05926 [ 3 3 25 25]-0.03867 [ 4 3 25 25]-0.03504 [ 3 4 25 25]-0.03504 [ 4 4 25 24] 0.03256 [ 4 4 24 25] 0.03256 [ 5 5 25 25]-0.03002 [ 5 5 27 27]-0.02438 [ 5 4 25 25]-0.02414 [ 4 5 25 25]-0.02414 [ 5 5 24 24]-0.02206 [ 4 4 24 24]-0.02197 [ 9 9 12 12]-0.02174 [ 5 4 24 25] 0.02032 [ 4 5 25 24] 0.02032 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.3135232037. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0711985601 a.u. W(abef) AB contribution = 0.0785423903 a.u. W(mbej) AB contribution = -0.2060354583 a.u. After 11 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000236 0.0000017453 9 25 T2 AA 0.0000000001 0.0000002204 5 3 25 24 T2 AB 0.0000000001-0.0000008979 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433885 a.u. The AB contribution to the correlation energy is: -0.3181536 a.u. The total correlation energy is -0.404930587558 a.u. Convergence information after 11 iterations: Largest element of residual vector : 0.17452636E-05. Largest element of DIIS residual : 0.80076417E-06. W(mnij) AB contribution = 0.0711986540 a.u. W(abef) AB contribution = 0.0785425918 a.u. W(mbej) AB contribution = -0.2060360557 a.u. After 12 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000070 0.0000005647 9 25 T2 AA 0.0000000000 0.0000000739 5 3 25 24 T2 AB 0.0000000000 0.0000001634 4 5 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433884 a.u. The AB contribution to the correlation energy is: -0.3181537 a.u. The total correlation energy is -0.404930558533 a.u. Convergence information after 12 iterations: Largest element of residual vector : 0.56466295E-06. Largest element of DIIS residual : -0.29196297E-06. W(mnij) AB contribution = 0.0711986124 a.u. W(abef) AB contribution = 0.0785425474 a.u. W(mbej) AB contribution = -0.2060359250 a.u. After 13 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000019-0.0000001294 4 10 T2 AA 0.0000000000-0.0000000210 9 4 25 12 T2 AB 0.0000000000-0.0000000941 5 5 24 24 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433884 a.u. The AB contribution to the correlation energy is: -0.3181537 a.u. The total correlation energy is -0.404930552902 a.u. Convergence information after 13 iterations: Largest element of residual vector : -0.12943899E-06. Largest element of DIIS residual : -0.83874233E-07. W(mnij) AB contribution = 0.0711985925 a.u. W(abef) AB contribution = 0.0785425253 a.u. W(mbej) AB contribution = -0.2060358503 a.u. After 14 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000010 0.0000000653 9 25 T2 AA 0.0000000000-0.0000000087 9 4 25 12 T2 AB 0.0000000000 0.0000000288 5 5 25 24 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433885 a.u. The AB contribution to the correlation energy is: -0.3181536 a.u. The total correlation energy is -0.404930547326 a.u. Convergence information after 14 iterations: Largest element of residual vector : 0.65312270E-07. Largest element of DIIS residual : 0.24560100E-07. W(mnij) AB contribution = 0.0711985835 a.u. W(abef) AB contribution = 0.0785425124 a.u. W(mbej) AB contribution = -0.2060358087 a.u. After 15 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000003 0.0000000215 9 25 T2 AA 0.0000000000 0.0000000016 8 4 25 10 T2 AB 0.0000000000-0.0000000081 5 5 24 24 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433885 a.u. The AB contribution to the correlation energy is: -0.3181536 a.u. The total correlation energy is -0.404930546727 a.u. Convergence information after 15 iterations: Largest element of residual vector : 0.21455411E-07. Largest element of DIIS residual : 0.16379234E-07. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01520 [ 4 14 ] 0.01033 [ 4 17 ]-0.00800 [ 3 13 ]-0.00760 [ 3 18 ] 0.00730 [ 4 12 ]-0.00729 [ 5 14 ] 0.00641 [ 9 24 ]-0.00616 [ 3 10 ] 0.00612 [ 5 11 ] 0.00586 [ 3 14 ] 0.00566 [ 2 10 ]-0.00514 [ 8 27 ] 0.00513 [ 7 25 ]-0.00497 [ 9 26 ] 0.00493 ----------------------------------------------------------------------------- Norm of T1AA vector ( 130 symmetry allowed elements): 0.0355087691. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05927 [ 3 3 25 25]-0.03867 [ 4 3 25 25]-0.03504 [ 3 4 25 25]-0.03504 [ 4 4 25 24] 0.03256 [ 4 4 24 25] 0.03256 [ 5 5 25 25]-0.03002 [ 5 5 27 27]-0.02438 [ 5 4 25 25]-0.02414 [ 4 5 25 25]-0.02414 [ 5 5 24 24]-0.02206 [ 4 4 24 24]-0.02197 [ 9 9 12 12]-0.02174 [ 5 4 24 25] 0.02032 [ 4 5 25 24] 0.02032 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.3135235363. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0711985833 a.u. W(abef) AB contribution = 0.0785425112 a.u. W(mbej) AB contribution = -0.2060358052 a.u. After 16 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000001 0.0000000095 9 25 T2 AA 0.0000000000-0.0000000008 5 4 25 24 T2 AB 0.0000000000-0.0000000030 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433885 a.u. The AB contribution to the correlation energy is: -0.3181536 a.u. The total correlation energy is -0.404930547726 a.u. Convergence information after 16 iterations: Largest element of residual vector : 0.94918817E-08. Largest element of DIIS residual : 0.67523996E-08. W(mnij) AB contribution = 0.0711985848 a.u. W(abef) AB contribution = 0.0785425133 a.u. W(mbej) AB contribution = -0.2060358112 a.u. After 17 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000001 0.0000000063 9 25 T2 AA 0.0000000000-0.0000000004 5 3 27 25 T2 AB 0.0000000000-0.0000000015 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433885 a.u. The AB contribution to the correlation energy is: -0.3181536 a.u. The total correlation energy is -0.404930548090 a.u. Convergence information after 17 iterations: Largest element of residual vector : 0.62555452E-08. Largest element of DIIS residual : 0.38661799E-08. W(mnij) AB contribution = 0.0711985856 a.u. W(abef) AB contribution = 0.0785425142 a.u. W(mbej) AB contribution = -0.2060358142 a.u. After 18 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000023 9 25 T2 AA 0.0000000000 0.0000000001 9 5 25 12 T2 AB 0.0000000000-0.0000000012 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433885 a.u. The AB contribution to the correlation energy is: -0.3181536 a.u. The total correlation energy is -0.404930548564 a.u. Convergence information after 18 iterations: Largest element of residual vector : 0.23207569E-08. Largest element of DIIS residual : 0.14357080E-08. W(mnij) AB contribution = 0.0711985860 a.u. W(abef) AB contribution = 0.0785425146 a.u. W(mbej) AB contribution = -0.2060358156 a.u. After 19 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000013 9 25 T2 AA 0.0000000000 0.0000000000 9 5 25 12 T2 AB 0.0000000000-0.0000000003 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433885 a.u. The AB contribution to the correlation energy is: -0.3181536 a.u. The total correlation energy is -0.404930548644 a.u. Convergence information after 19 iterations: Largest element of residual vector : 0.12791190E-08. Largest element of DIIS residual : 0.70303298E-09. W(mnij) AB contribution = 0.0711985860 a.u. W(abef) AB contribution = 0.0785425147 a.u. W(mbej) AB contribution = -0.2060358158 a.u. After 20 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000005 9 25 T2 AA 0.0000000000 0.0000000000 9 4 25 12 T2 AB 0.0000000000 0.0000000001 5 5 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433885 a.u. The AB contribution to the correlation energy is: -0.3181536 a.u. The total correlation energy is -0.404930548675 a.u. Convergence information after 20 iterations: Largest element of residual vector : 0.46955490E-09. Largest element of DIIS residual : -0.32200807E-09. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01520 [ 4 14 ] 0.01033 [ 4 17 ]-0.00800 [ 3 13 ]-0.00760 [ 3 18 ] 0.00730 [ 4 12 ]-0.00729 [ 5 14 ] 0.00641 [ 9 24 ]-0.00616 [ 3 10 ] 0.00612 [ 5 11 ] 0.00586 [ 3 14 ] 0.00566 [ 2 10 ]-0.00514 [ 8 27 ] 0.00513 [ 7 25 ]-0.00497 [ 9 26 ] 0.00493 ----------------------------------------------------------------------------- Norm of T1AA vector ( 130 symmetry allowed elements): 0.0355087817. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05927 [ 3 3 25 25]-0.03867 [ 4 3 25 25]-0.03504 [ 3 4 25 25]-0.03504 [ 4 4 25 24] 0.03256 [ 4 4 24 25] 0.03256 [ 5 5 25 25]-0.03002 [ 5 5 27 27]-0.02438 [ 5 4 25 25]-0.02414 [ 4 5 25 25]-0.02414 [ 5 5 24 24]-0.02206 [ 4 4 24 24]-0.02197 [ 9 9 12 12]-0.02174 [ 5 4 24 25] 0.02032 [ 4 5 25 24] 0.02032 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.3135235436. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0711985860 a.u. W(abef) AB contribution = 0.0785425147 a.u. W(mbej) AB contribution = -0.2060358157 a.u. After 21 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000002 9 25 T2 AA 0.0000000000 0.0000000000 4 3 25 24 T2 AB 0.0000000000 0.0000000001 5 5 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433885 a.u. The AB contribution to the correlation energy is: -0.3181536 a.u. The total correlation energy is -0.404930548660 a.u. Convergence information after 21 iterations: Largest element of residual vector : 0.20018084E-09. Largest element of DIIS residual : -0.75627860E-10. W(mnij) AB contribution = 0.0711985859 a.u. W(abef) AB contribution = 0.0785425146 a.u. W(mbej) AB contribution = -0.2060358155 a.u. After 22 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000-0.0000000001 9 24 T2 AA 0.0000000000 0.0000000000 4 3 25 24 T2 AB 0.0000000000 0.0000000000 5 5 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433885 a.u. The AB contribution to the correlation energy is: -0.3181536 a.u. The total correlation energy is -0.404930548646 a.u. Convergence information after 22 iterations: Largest element of residual vector : -0.51759970E-10. Largest element of DIIS residual : -0.24022939E-10. Amplitude equations converged in 22iterations. The AA contribution to the correlation energy is: -0.0433885 a.u. The AB contribution to the correlation energy is: -0.3181536 a.u. The total correlation energy is -0.404930548641 a.u. The CC iterations have converged. Summary of iterative solution of CC equations ----------------------------------------------------------- Correlation Total Iteration Energy Energy ----------------------------------------------------------- 0 -0.391313643402 -151.174906390391 DIIS 1 -0.392903250420 -151.176495997409 DIIS 2 -0.402327986394 -151.185920733384 DIIS 3 -0.403579020263 -151.187171767252 DIIS 4 -0.404851238003 -151.188443984993 DIIS 5 -0.404920002628 -151.188512749617 DIIS 6 -0.404931782714 -151.188524529704 DIIS 7 -0.404929591360 -151.188522338350 DIIS 8 -0.404929945745 -151.188522692734 DIIS 9 -0.404930425067 -151.188523172057 DIIS 10 -0.404930465160 -151.188523212149 DIIS 11 -0.404930587558 -151.188523334548 DIIS 12 -0.404930558533 -151.188523305522 DIIS 13 -0.404930552902 -151.188523299891 DIIS 14 -0.404930547326 -151.188523294315 DIIS 15 -0.404930546727 -151.188523293716 DIIS 16 -0.404930547726 -151.188523294715 DIIS 17 -0.404930548090 -151.188523295079 DIIS 18 -0.404930548564 -151.188523295553 DIIS 19 -0.404930548644 -151.188523295633 DIIS 20 -0.404930548675 -151.188523295664 DIIS 21 -0.404930548660 -151.188523295649 DIIS 22 -0.404930548641 -151.188523295630 DIIS ----------------------------------------------------------- A miracle has come to pass. The CC iterations have converged. @CHECKOUT-I, Total execution time : 2.9300 seconds. in runit xvcc 0 GETMEM: Allocated 152 MB of memory in. there are 1 more gradients @CHECKOUT-I, Total execution time : 0.0000 seconds. in runit xsymcor 0 1 O 8 15.99491 2 O 8 15.99491 3 H 1 1.00783 4 H 1 1.00783 Rotational constants (in cm-1): 0.8513531716 0.8841447530 9.9892062387 Rotational constants (in MHz): 25522.9295698772 26505.9965876332 299468.9111329359 ******************************************************************************** The full molecular point group is C2 . The largest Abelian subgroup of the full molecular point group is C2 . The computational point group is C2 . ******************************************************************************** There are 38 basis functions. @GEOPT-W, Archive file not created for single-point calculation. in runit xjoda 0 One- and two-electron integrals over symmetry-adapted AOs are calculated. Spherical harmonics are used. Integrals less than 0.10E-13 are neglected. Nuclear repulsion energy : 36.7845127283 a.u. required memory for a1 array 4027556 words required memory for a2 array 2092120 words GETMEM: Allocated 30 MB of memory in. @MOLECU-I, One electron integrals required 0.02000 seconds. @TWOEL-I, 31002 integrals of symmetry type I I I I @TWOEL-I, 55925 integrals of symmetry type I J I J @TWOEL-I, 30812 integrals of symmetry type I I J J @TWOEL-I, Total number of 2-e integrals 117739. @MOLECU-I, Two electron integrals required 0.34000 seconds. @CHECKOUT-I, Total execution time : 0.3600 seconds. in runit xvmol 0 GETMEM: Allocated 152 MB of memory in. @CHECKOUT-I, Total execution time : 0.0100 seconds. in runit xvmol2ja 0 There are 38 functions in the AO basis. There are 2 irreducible representations. Irrep # of functions 1 19 2 19 Parameters for SCF calculation: SCF reference function: RHF Maximum number of iterations: 150 Full symmetry point group: C2 Computational point group: C2 Initial density matrix: MOREAD SCF convergence tolerance: 10**(-10) DIIS convergence acceleration: ON Latest start for DIIS: 8 DIIS order: 6 Memory information: 122531 words required. Fock matrices are constructed from AO integral file. GETMEM: Allocated 0 MB of memory in. Initialization and symmetry analysis required 0.000 seconds. @INITGES-I, Occupancies from core Hamiltonian: Alpha population by irrep: 5 4 Beta population by irrep: 5 4 -------------------------------------------------------------------- Iteration Total Energy Largest Density Difference -------------------------------------------------------------------- processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 0 36.7845127283 0.0000000000D+00 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 1 -139.4532844606 0.4618957364D+01 largest error matrix element: 0.1880045691D+01 norm of error vector: 0.7744529666D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 2 -142.7167423502 0.4337352678D+01 largest error matrix element: -0.1474190129D+01 norm of error vector: 0.6997624968D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 3 -148.1484034568 0.4219453552D+01 largest error matrix element: -0.1128213558D+01 norm of error vector: 0.4957447489D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 4 -149.9641900034 0.1628382006D+01 largest error matrix element: 0.7128553782D+00 norm of error vector: 0.2946915974D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 5 -150.5856720293 0.6890021176D+00 largest error matrix element: -0.3540572416D+00 norm of error vector: 0.1491811125D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 6 -150.7371567512 0.4264696048D+00 largest error matrix element: 0.1905798689D+00 norm of error vector: 0.7216938056D+00 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 7 -150.7731382800 0.1776116695D+00 largest error matrix element: -0.8502669923D-01 norm of error vector: 0.3450540021D+00 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 8 -150.7835860219 0.6633076738D-01 largest error matrix element: -0.8045697742D-03 norm of error vector: 0.4295524270D-02 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 9 -150.7835931498 0.1006791900D-02 largest error matrix element: 0.4571098327D-03 norm of error vector: 0.1468191191D-02 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 10 -150.7835942101 0.6652945381D-03 largest error matrix element: -0.1888203235D-03 norm of error vector: 0.4259828334D-03 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 11 -150.7835943116 0.2929078210D-03 largest error matrix element: -0.7485368865D-04 norm of error vector: 0.1603268549D-03 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 12 -150.7835943299 0.1569911385D-03 largest error matrix element: -0.1541568646D-04 norm of error vector: 0.4342324282D-04 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 13 -150.7835943310 0.3378158448D-04 largest error matrix element: 0.2730142541D-05 norm of error vector: 0.8584067973D-05 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 14 -150.7835943310 0.6704304941D-05 largest error matrix element: 0.4246637654D-06 norm of error vector: 0.1910792546D-05 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 15 -150.7835943311 0.4824503266D-06 largest error matrix element: -0.8991503963D-07 norm of error vector: 0.5362156480D-06 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 16 -150.7835943311 0.1842052920D-06 largest error matrix element: -0.1991652246D-07 norm of error vector: 0.8725072969D-07 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 17 -150.7835943311 0.2131402368D-07 largest error matrix element: -0.6065102470D-08 norm of error vector: 0.2967338928D-07 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 18 -150.7835943311 0.6409256903D-08 largest error matrix element: 0.2311791827D-08 norm of error vector: 0.9414888630D-08 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 19 -150.7835943311 0.3406163213D-08 largest error matrix element: -0.8450005789D-09 norm of error vector: 0.2215945561D-08 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 20 -150.7835943311 0.1296160436D-08 largest error matrix element: -0.3213996959D-09 norm of error vector: 0.7085621956D-09 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 21 -150.7835943311 0.4735247680D-09 largest error matrix element: 0.1373991403D-09 norm of error vector: 0.3089730907D-09 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 22 -150.7835943311 0.2662842863D-09 largest error matrix element: 0.3473643485D-10 norm of error vector: 0.9797807231D-10 current occupation vector 5 4 5 4 SCF has converged. processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. E(SCF)= -150.7835943311 0.7769667548D-10 Eigenvector printing suppressed. @PUTMOS-I, Writing converged MOs to NEWMOS. @PUTMOS-I, Symmetry 1 Full 4 Partial 3 @PUTMOS-I, Symmetry 2 Full 4 Partial 3 @PUTMOS-I, NEWMOS already exists and will be deleted. @PRJDEN-I, Analyzing reference function density. Trace of projected alpha density matrix = 1.000000000 Alpha part of wavefunction is symmetric. ORBITAL EIGENVALUES (ALPHA) (1H = 27.2116089 eV) MO # E(hartree) E(eV) FULLSYM COMPSYM ---- -------------------- -------------------- ------- --------- 1 1 -20.6243058782 -561.2205451186 A A (1) 2 20 -20.6240181746 -561.2127162386 B B (2) 3 2 -1.4678137515 -39.9415737250 A A (1) 4 21 -1.2066912763 -32.8360110576 B B (2) 5 22 -0.7036323049 -19.1469670801 B B (2) 6 3 -0.6994096797 -19.0320626547 A A (1) 7 4 -0.5989243270 -16.2976945399 A A (1) 8 5 -0.5120762220 -13.9344178723 A A (1) 9 23 -0.4749404292 -12.9238932036 B B (2) +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 10 6 0.1873855171 5.0990614013 A A (1) 11 24 0.1919400843 5.2229985029 B B (2) 12 25 0.3029893180 8.2448268185 B B (2) 13 26 0.8175572144 22.2470471610 B B (2) 14 7 0.8194667212 22.2990079136 A A (1) 15 27 1.1182783136 30.4301520958 B B (2) 16 8 1.1398984527 31.0184708652 A A (1) 17 9 1.1531506512 31.3790845070 A A (1) 18 28 1.2141488934 33.0389448161 B B (2) 19 29 1.2814088949 34.8691976708 B B (2) 20 10 1.3428316873 36.5406106752 A A (1) 21 30 1.4625931947 39.7995139744 B B (2) 22 11 1.5112522101 41.1236040714 A A (1) 23 31 1.6416176768 44.6710581618 B B (2) 24 12 1.6763811092 45.6170270875 A A (1) 25 13 1.9514352262 53.1016921444 A A (1) 26 32 2.0073952558 54.6244545818 B B (2) 27 14 2.4179724193 65.7969197736 A A (1) 28 33 2.4250847876 65.9904587566 B B (2) 29 15 2.7414904779 74.6003666501 A A (1) 30 16 2.7658885238 75.2642767352 A A (1) 31 34 2.8974472911 78.8442024544 B B (2) 32 17 3.2463308168 88.3378845037 A A (1) 33 35 3.2851840517 89.3951435360 B B (2) 34 36 3.4330384770 93.4185003296 B B (2) 35 18 3.5349488925 96.1916466985 A A (1) 36 37 3.8922383841 105.9140686010 B B (2) 37 19 3.9351901111 107.0828541972 A A (1) 38 38 4.2343181435 115.2226092231 B B (2) VSCF finished. @CHECKOUT-I, Total execution time : 0.1600 seconds. in runit xvscf 0 GETMEM: Allocated 152 MB of memory in. Full RHF integral transformation Transformation of IIII integrals : 1 pass through the AO integral file was required. 31002 AO integrals were read. 36290 MO integrals were written to HF2. Transformation of IIJJ integrals : 1 pass through the AO integral file was required. 30812 AO integrals were read. 36100 MO integrals were written to HF2. Transformation of IJIJ integrals : 1 pass through the AO integral file was required. 55925 AO integrals were read. 65341 MO integrals were written to HF2. Summary of active molecular orbitals: ------------------------------------------------------------------------ Index Eigenvalue Symmetry Index Eigenvalue Symmetry ------------------------------------------------------------------------ 1 -20.6243059 1 20 2.7658885 1 2 -1.4678138 1 21 3.2463308 1 3 -0.6994097 1 22 3.5349489 1 4 -0.5989243 1 23 3.9351901 1 5 -0.5120762 1 24 0.1919401 2 6 -20.6240182 2 25 0.3029893 2 7 -1.2066913 2 26 0.8175572 2 8 -0.7036323 2 27 1.1182783 2 9 -0.4749404 2 28 1.2141489 2 10 0.1873855 1 29 1.2814089 2 11 0.8194667 1 30 1.4625932 2 12 1.1398985 1 31 1.6416177 2 13 1.1531507 1 32 2.0073953 2 14 1.3428317 1 33 2.4250848 2 15 1.5112522 1 34 2.8974473 2 16 1.6763811 1 35 3.2851841 2 17 1.9514352 1 36 3.4330385 2 18 2.4179724 1 37 3.8922384 2 19 2.7414905 1 38 4.2343181 2 ------------------------------------------------------------------------ @CHECKOUT-I, Total execution time : 0.1300 seconds. in runit xvtran 0 GETMEM: Allocated 152 MB of memory in. Processing integrals for CCSD calculation. @GMOIAA-I, Processing MO integrals for spin case AA. @GMOIAA-I, Generation of integral list completed. TYPE NUMBER ---- -------- PPPP 47580 PPPH 56760 PPHH 17161 PHPH 9825 PHHH 5870 HHHH 535 TOTAL 137731 compressed abcd list will be used compressed abcd list will be used @FORMT2-I, Second-order MBPT correlation energies: ---------------------------------------------- E(SCF) = -150.783594331051 a.u. E2(AA) = -0.050040641091 a.u. E2(AB) = -0.291231172351 a.u. E2(TOT) = -0.391312454532 a.u. Total MBPT(2) energy = -151.174906785583 a.u. ---------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.04726 [ 3 3 25 25]-0.03410 [ 4 3 25 25]-0.02886 [ 3 4 25 25]-0.02886 [ 4 4 25 24] 0.02515 [ 4 4 24 25] 0.02515 [ 5 5 27 27]-0.02329 [ 9 9 12 12]-0.02115 [ 5 5 25 25]-0.02096 [ 5 4 27 25] 0.02074 [ 4 5 25 27] 0.02074 [ 9 4 12 25] 0.01874 [ 4 9 25 12] 0.01874 [ 9 3 12 25] 0.01765 [ 3 9 25 12] 0.01765 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.2794064164. ----------------------------------------------------------------------------- @CHECKOUT-I, Total execution time : 0.0600 seconds. in runit xintprc 0 GETMEM: Allocated 152 MB of memory in. CCSD energy will be calculated. Correlation energies computed from initial T amplitudes: Initial T amplitudes: Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.04726 [ 3 3 25 25]-0.03410 [ 4 3 25 25]-0.02886 [ 3 4 25 25]-0.02886 [ 4 4 25 24] 0.02515 [ 4 4 24 25] 0.02515 [ 5 5 27 27]-0.02329 [ 9 9 12 12]-0.02115 [ 5 5 25 25]-0.02096 [ 5 4 27 25] 0.02074 [ 4 5 25 27] 0.02074 [ 9 4 12 25] 0.01874 [ 4 9 25 12] 0.01874 [ 9 3 12 25] 0.01765 [ 3 9 25 12] 0.01765 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.2794064164. ----------------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0500406 a.u. The AB contribution to the correlation energy is: -0.2912312 a.u. The total correlation energy is -0.391312454532 a.u. W(mnij) AB contribution = 0.0557055652 a.u. W(abef) AB contribution = 0.0618827078 a.u. W(mbej) AB contribution = -0.1462880932 a.u. After 1 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0002053537 0.0093861843 8 24 T2 AA 0.0000026632 0.0040715617 9 4 25 12 T2 AB 0.0000010826-0.0042155016 5 5 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0446871 a.u. The AB contribution to the correlation energy is: -0.3035271 a.u. The total correlation energy is -0.392901195486 a.u. Convergence information after 1 iterations: Largest element of residual vector : 0.93861843E-02. Largest element of DIIS residual : 0.93861843E-02. W(mnij) AB contribution = 0.0623279301 a.u. W(abef) AB contribution = 0.0685782416 a.u. W(mbej) AB contribution = -0.1748546906 a.u. After 2 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000322129 0.0016144273 8 24 T2 AA 0.0000003378-0.0003135897 3 2 26 25 T2 AB 0.0000005302-0.0049363382 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0442900 a.u. The AB contribution to the correlation energy is: -0.3137466 a.u. The total correlation energy is -0.402326569659 a.u. Convergence information after 2 iterations: Largest element of residual vector : -0.49363382E-02. Largest element of DIIS residual : -0.49824813E-02. W(mnij) AB contribution = 0.0683774450 a.u. W(abef) AB contribution = 0.0753488663 a.u. W(mbej) AB contribution = -0.1951688868 a.u. After 3 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000263014 0.0019462233 8 24 T2 AA 0.0000002783 0.0004770826 9 4 25 12 T2 AB 0.0000001702-0.0012723389 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0437028 a.u. The AB contribution to the correlation energy is: -0.3161718 a.u. The total correlation energy is -0.403577293728 a.u. Convergence information after 3 iterations: Largest element of residual vector : 0.19462233E-02. Largest element of DIIS residual : 0.13787628E-02. W(mnij) AB contribution = 0.0709071513 a.u. W(abef) AB contribution = 0.0781374996 a.u. W(mbej) AB contribution = -0.2047671791 a.u. After 4 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000061029 0.0004490448 8 24 T2 AA 0.0000000460 0.0000694437 5 3 25 24 T2 AB 0.0000000460-0.0003132262 4 5 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0434398 a.u. The AB contribution to the correlation energy is: -0.3179700 a.u. The total correlation energy is -0.404849681555 a.u. Convergence information after 4 iterations: Largest element of residual vector : 0.44904480E-03. Largest element of DIIS residual : -0.25047154E-03. W(mnij) AB contribution = 0.0711745214 a.u. W(abef) AB contribution = 0.0784941897 a.u. W(mbej) AB contribution = -0.2059066761 a.u. After 5 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000035624-0.0002522652 8 25 T2 AA 0.0000000110 0.0000257010 5 4 25 24 T2 AB 0.0000000121 0.0000903704 4 5 24 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433904 a.u. The AB contribution to the correlation energy is: -0.3181377 a.u. The total correlation energy is -0.404918443183 a.u. Convergence information after 5 iterations: Largest element of residual vector : -0.25226516E-03. Largest element of DIIS residual : -0.19689949E-03. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01502 [ 4 14 ] 0.01034 [ 4 17 ]-0.00800 [ 3 13 ]-0.00761 [ 4 12 ]-0.00730 [ 3 18 ] 0.00730 [ 5 14 ] 0.00642 [ 3 10 ] 0.00611 [ 5 11 ] 0.00585 [ 9 24 ]-0.00583 [ 3 14 ] 0.00567 [ 2 10 ]-0.00517 [ 8 27 ] 0.00509 [ 7 25 ]-0.00495 [ 9 26 ] 0.00490 ----------------------------------------------------------------------------- Norm of T1AA vector ( 130 symmetry allowed elements): 0.0353399219. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05924 [ 3 3 25 25]-0.03876 [ 4 3 25 25]-0.03506 [ 3 4 25 25]-0.03506 [ 4 4 25 24] 0.03256 [ 4 4 24 25] 0.03256 [ 5 5 25 25]-0.03001 [ 5 5 27 27]-0.02439 [ 5 4 25 25]-0.02409 [ 4 5 25 25]-0.02409 [ 5 5 24 24]-0.02207 [ 4 4 24 24]-0.02198 [ 9 9 12 12]-0.02169 [ 5 4 24 25] 0.02030 [ 4 5 25 24] 0.02030 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.3135678949. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0712205556 a.u. W(abef) AB contribution = 0.0785640811 a.u. W(mbej) AB contribution = -0.2061147236 a.u. After 6 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000013160-0.0000945325 8 25 T2 AA 0.0000000044-0.0000071425 4 3 25 24 T2 AB 0.0000000046 0.0000358073 3 3 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433831 a.u. The AB contribution to the correlation energy is: -0.3181641 a.u. The total correlation energy is -0.404930221163 a.u. Convergence information after 6 iterations: Largest element of residual vector : -0.94532544E-04. Largest element of DIIS residual : -0.56178776E-04. W(mnij) AB contribution = 0.0711975668 a.u. W(abef) AB contribution = 0.0785421572 a.u. W(mbej) AB contribution = -0.2060395755 a.u. After 7 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000006280-0.0000486177 9 24 T2 AA 0.0000000022-0.0000045085 4 3 25 24 T2 AB 0.0000000016 0.0000126758 3 3 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433869 a.u. The AB contribution to the correlation energy is: -0.3181542 a.u. The total correlation energy is -0.404928029319 a.u. Convergence information after 7 iterations: Largest element of residual vector : -0.48617711E-04. Largest element of DIIS residual : 0.30496890E-04. W(mnij) AB contribution = 0.0711996854 a.u. W(abef) AB contribution = 0.0785445057 a.u. W(mbej) AB contribution = -0.2060425700 a.u. After 8 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000002529 0.0000238839 9 25 T2 AA 0.0000000007-0.0000018089 4 3 25 24 T2 AB 0.0000000007 0.0000047412 4 3 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433878 a.u. The AB contribution to the correlation energy is: -0.3181527 a.u. The total correlation energy is -0.404928384519 a.u. Convergence information after 8 iterations: Largest element of residual vector : 0.23883907E-04. Largest element of DIIS residual : 0.18497761E-04. W(mnij) AB contribution = 0.0711977766 a.u. W(abef) AB contribution = 0.0785416657 a.u. W(mbej) AB contribution = -0.2060341150 a.u. After 9 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000001365 0.0000127750 9 25 T2 AA 0.0000000003-0.0000004733 4 3 25 24 T2 AB 0.0000000003-0.0000034369 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433884 a.u. The AB contribution to the correlation energy is: -0.3181521 a.u. The total correlation energy is -0.404928864042 a.u. Convergence information after 9 iterations: Largest element of residual vector : 0.12775007E-04. Largest element of DIIS residual : 0.83904450E-05. W(mnij) AB contribution = 0.0711988010 a.u. W(abef) AB contribution = 0.0785427908 a.u. W(mbej) AB contribution = -0.2060373608 a.u. After 10 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000727 0.0000071256 9 25 T2 AA 0.0000000002 0.0000003639 5 3 25 24 T2 AB 0.0000000002-0.0000016191 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433883 a.u. The AB contribution to the correlation energy is: -0.3181524 a.u. The total correlation energy is -0.404928903808 a.u. Convergence information after 10 iterations: Largest element of residual vector : 0.71255578E-05. Largest element of DIIS residual : 0.28534863E-05. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01520 [ 4 14 ] 0.01034 [ 4 17 ]-0.00800 [ 3 13 ]-0.00760 [ 4 12 ]-0.00730 [ 3 18 ] 0.00730 [ 5 14 ] 0.00642 [ 9 24 ]-0.00614 [ 3 10 ] 0.00612 [ 5 11 ] 0.00586 [ 3 14 ] 0.00567 [ 2 10 ]-0.00515 [ 8 27 ] 0.00513 [ 7 25 ]-0.00498 [ 9 26 ] 0.00493 ----------------------------------------------------------------------------- Norm of T1AA vector ( 130 symmetry allowed elements): 0.0355085652. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05924 [ 3 3 25 25]-0.03867 [ 4 3 25 25]-0.03503 [ 3 4 25 25]-0.03503 [ 4 4 25 24] 0.03256 [ 4 4 24 25] 0.03256 [ 5 5 25 25]-0.03003 [ 5 5 27 27]-0.02438 [ 5 4 25 25]-0.02415 [ 4 5 25 25]-0.02415 [ 5 5 24 24]-0.02209 [ 4 4 24 24]-0.02198 [ 9 9 12 12]-0.02169 [ 5 4 24 25] 0.02034 [ 4 5 25 24] 0.02034 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.3135253248. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0711986823 a.u. W(abef) AB contribution = 0.0785426300 a.u. W(mbej) AB contribution = -0.2060369947 a.u. After 11 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000237 0.0000017461 9 25 T2 AA 0.0000000001 0.0000002204 5 3 25 24 T2 AB 0.0000000001-0.0000008981 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433883 a.u. The AB contribution to the correlation energy is: -0.3181525 a.u. The total correlation energy is -0.404929025996 a.u. Convergence information after 11 iterations: Largest element of residual vector : 0.17461407E-05. Largest element of DIIS residual : 0.80067393E-06. W(mnij) AB contribution = 0.0711987760 a.u. W(abef) AB contribution = 0.0785428312 a.u. W(mbej) AB contribution = -0.2060375912 a.u. After 12 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000070 0.0000005648 9 25 T2 AA 0.0000000000 0.0000000738 5 3 25 24 T2 AB 0.0000000000 0.0000001635 4 5 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433882 a.u. The AB contribution to the correlation energy is: -0.3181525 a.u. The total correlation energy is -0.404928996927 a.u. Convergence information after 12 iterations: Largest element of residual vector : 0.56478929E-06. Largest element of DIIS residual : -0.29241520E-06. W(mnij) AB contribution = 0.0711987343 a.u. W(abef) AB contribution = 0.0785427867 a.u. W(mbej) AB contribution = -0.2060374601 a.u. After 13 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000019-0.0000001291 4 10 T2 AA 0.0000000000-0.0000000210 9 4 25 12 T2 AB 0.0000000000-0.0000000941 5 5 24 24 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433882 a.u. The AB contribution to the correlation energy is: -0.3181525 a.u. The total correlation energy is -0.404928991258 a.u. Convergence information after 13 iterations: Largest element of residual vector : -0.12907640E-06. Largest element of DIIS residual : -0.83880501E-07. W(mnij) AB contribution = 0.0711987144 a.u. W(abef) AB contribution = 0.0785427646 a.u. W(mbej) AB contribution = -0.2060373853 a.u. After 14 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000010 0.0000000653 9 25 T2 AA 0.0000000000-0.0000000087 9 4 25 12 T2 AB 0.0000000000 0.0000000288 5 5 25 24 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433882 a.u. The AB contribution to the correlation energy is: -0.3181525 a.u. The total correlation energy is -0.404928985678 a.u. Convergence information after 14 iterations: Largest element of residual vector : 0.65257718E-07. Largest element of DIIS residual : 0.24570341E-07. W(mnij) AB contribution = 0.0711987054 a.u. W(abef) AB contribution = 0.0785427517 a.u. W(mbej) AB contribution = -0.2060373437 a.u. After 15 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000003 0.0000000214 9 25 T2 AA 0.0000000000 0.0000000016 8 4 25 10 T2 AB 0.0000000000-0.0000000081 5 5 24 24 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433882 a.u. The AB contribution to the correlation energy is: -0.3181525 a.u. The total correlation energy is -0.404928985077 a.u. Convergence information after 15 iterations: Largest element of residual vector : 0.21414644E-07. Largest element of DIIS residual : 0.16344007E-07. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01520 [ 4 14 ] 0.01034 [ 4 17 ]-0.00800 [ 3 13 ]-0.00760 [ 3 18 ] 0.00730 [ 4 12 ]-0.00730 [ 5 14 ] 0.00642 [ 9 24 ]-0.00615 [ 3 10 ] 0.00612 [ 5 11 ] 0.00586 [ 3 14 ] 0.00567 [ 2 10 ]-0.00515 [ 8 27 ] 0.00513 [ 7 25 ]-0.00498 [ 9 26 ] 0.00493 ----------------------------------------------------------------------------- Norm of T1AA vector ( 130 symmetry allowed elements): 0.0355083906. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05924 [ 3 3 25 25]-0.03867 [ 4 3 25 25]-0.03504 [ 3 4 25 25]-0.03504 [ 4 4 25 24] 0.03256 [ 4 4 24 25] 0.03256 [ 5 5 25 25]-0.03002 [ 5 5 27 27]-0.02438 [ 5 4 25 25]-0.02415 [ 4 5 25 25]-0.02415 [ 5 5 24 24]-0.02209 [ 4 4 24 24]-0.02199 [ 9 9 12 12]-0.02169 [ 5 4 24 25] 0.02034 [ 4 5 25 24] 0.02034 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.3135256566. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0711987051 a.u. W(abef) AB contribution = 0.0785427505 a.u. W(mbej) AB contribution = -0.2060373401 a.u. After 16 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000001 0.0000000095 9 25 T2 AA 0.0000000000-0.0000000008 5 4 25 24 T2 AB 0.0000000000-0.0000000030 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433882 a.u. The AB contribution to the correlation energy is: -0.3181525 a.u. The total correlation energy is -0.404928986074 a.u. Convergence information after 16 iterations: Largest element of residual vector : 0.94904148E-08. Largest element of DIIS residual : 0.67471305E-08. W(mnij) AB contribution = 0.0711987067 a.u. W(abef) AB contribution = 0.0785427525 a.u. W(mbej) AB contribution = -0.2060373461 a.u. After 17 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000001 0.0000000062 9 25 T2 AA 0.0000000000-0.0000000004 5 3 27 25 T2 AB 0.0000000000-0.0000000015 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433882 a.u. The AB contribution to the correlation energy is: -0.3181525 a.u. The total correlation energy is -0.404928986438 a.u. Convergence information after 17 iterations: Largest element of residual vector : 0.62494260E-08. Largest element of DIIS residual : 0.38642682E-08. W(mnij) AB contribution = 0.0711987075 a.u. W(abef) AB contribution = 0.0785427534 a.u. W(mbej) AB contribution = -0.2060373491 a.u. After 18 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000023 9 25 T2 AA 0.0000000000 0.0000000001 9 5 25 12 T2 AB 0.0000000000-0.0000000012 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433882 a.u. The AB contribution to the correlation energy is: -0.3181525 a.u. The total correlation energy is -0.404928986911 a.u. Convergence information after 18 iterations: Largest element of residual vector : 0.23204090E-08. Largest element of DIIS residual : 0.14342361E-08. W(mnij) AB contribution = 0.0711987078 a.u. W(abef) AB contribution = 0.0785427539 a.u. W(mbej) AB contribution = -0.2060373506 a.u. After 19 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000013 9 25 T2 AA 0.0000000000 0.0000000000 9 5 25 12 T2 AB 0.0000000000-0.0000000003 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433882 a.u. The AB contribution to the correlation energy is: -0.3181525 a.u. The total correlation energy is -0.404928986991 a.u. Convergence information after 19 iterations: Largest element of residual vector : 0.12800679E-08. Largest element of DIIS residual : 0.70480564E-09. W(mnij) AB contribution = 0.0711987079 a.u. W(abef) AB contribution = 0.0785427540 a.u. W(mbej) AB contribution = -0.2060373508 a.u. After 20 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000005 9 25 T2 AA 0.0000000000 0.0000000000 9 4 25 12 T2 AB 0.0000000000 0.0000000001 5 5 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433882 a.u. The AB contribution to the correlation energy is: -0.3181525 a.u. The total correlation energy is -0.404928987023 a.u. Convergence information after 20 iterations: Largest element of residual vector : 0.46988768E-09. Largest element of DIIS residual : -0.32283871E-09. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01520 [ 4 14 ] 0.01034 [ 4 17 ]-0.00800 [ 3 13 ]-0.00760 [ 3 18 ] 0.00730 [ 4 12 ]-0.00730 [ 5 14 ] 0.00642 [ 9 24 ]-0.00615 [ 3 10 ] 0.00612 [ 5 11 ] 0.00586 [ 3 14 ] 0.00567 [ 2 10 ]-0.00515 [ 8 27 ] 0.00513 [ 7 25 ]-0.00498 [ 9 26 ] 0.00493 ----------------------------------------------------------------------------- Norm of T1AA vector ( 130 symmetry allowed elements): 0.0355084032. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05924 [ 3 3 25 25]-0.03867 [ 4 3 25 25]-0.03504 [ 3 4 25 25]-0.03504 [ 4 4 25 24] 0.03256 [ 4 4 24 25] 0.03256 [ 5 5 25 25]-0.03002 [ 5 5 27 27]-0.02438 [ 5 4 25 25]-0.02415 [ 4 5 25 25]-0.02415 [ 5 5 24 24]-0.02209 [ 4 4 24 24]-0.02199 [ 9 9 12 12]-0.02169 [ 5 4 24 25] 0.02034 [ 4 5 25 24] 0.02034 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.3135256639. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0711987078 a.u. W(abef) AB contribution = 0.0785427539 a.u. W(mbej) AB contribution = -0.2060373507 a.u. After 21 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000002 9 25 T2 AA 0.0000000000 0.0000000000 4 3 25 24 T2 AB 0.0000000000 0.0000000001 5 5 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433882 a.u. The AB contribution to the correlation energy is: -0.3181525 a.u. The total correlation energy is -0.404928987008 a.u. Convergence information after 21 iterations: Largest element of residual vector : 0.20073975E-09. Largest element of DIIS residual : -0.75560657E-10. W(mnij) AB contribution = 0.0711987078 a.u. W(abef) AB contribution = 0.0785427539 a.u. W(mbej) AB contribution = -0.2060373505 a.u. After 22 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000-0.0000000001 9 24 T2 AA 0.0000000000 0.0000000000 4 3 25 24 T2 AB 0.0000000000 0.0000000000 5 5 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433882 a.u. The AB contribution to the correlation energy is: -0.3181525 a.u. The total correlation energy is -0.404928986994 a.u. Convergence information after 22 iterations: Largest element of residual vector : -0.51960425E-10. Largest element of DIIS residual : -0.24135407E-10. Amplitude equations converged in 22iterations. The AA contribution to the correlation energy is: -0.0433882 a.u. The AB contribution to the correlation energy is: -0.3181525 a.u. The total correlation energy is -0.404928986989 a.u. The CC iterations have converged. Summary of iterative solution of CC equations ----------------------------------------------------------- Correlation Total Iteration Energy Energy ----------------------------------------------------------- 0 -0.391312454532 -151.174906785583 DIIS 1 -0.392901195486 -151.176495526537 DIIS 2 -0.402326569659 -151.185920900710 DIIS 3 -0.403577293728 -151.187171624779 DIIS 4 -0.404849681555 -151.188444012606 DIIS 5 -0.404918443183 -151.188512774234 DIIS 6 -0.404930221163 -151.188524552214 DIIS 7 -0.404928029319 -151.188522360370 DIIS 8 -0.404928384519 -151.188522715570 DIIS 9 -0.404928864042 -151.188523195093 DIIS 10 -0.404928903808 -151.188523234859 DIIS 11 -0.404929025996 -151.188523357047 DIIS 12 -0.404928996927 -151.188523327978 DIIS 13 -0.404928991258 -151.188523322309 DIIS 14 -0.404928985678 -151.188523316729 DIIS 15 -0.404928985077 -151.188523316128 DIIS 16 -0.404928986074 -151.188523317125 DIIS 17 -0.404928986438 -151.188523317489 DIIS 18 -0.404928986911 -151.188523317962 DIIS 19 -0.404928986991 -151.188523318042 DIIS 20 -0.404928987023 -151.188523318074 DIIS 21 -0.404928987008 -151.188523318059 DIIS 22 -0.404928986989 -151.188523318040 DIIS ----------------------------------------------------------- A miracle has come to pass. The CC iterations have converged. @CHECKOUT-I, Total execution time : 2.9600 seconds. in runit xvcc 0 GETMEM: Allocated 152 MB of memory in. there are 1 more gradients @CHECKOUT-I, Total execution time : 0.0100 seconds. in runit xsymcor 0 1 O 8 15.99491 2 O 8 15.99491 3 H 1 1.00783 4 H 1 1.00783 Rotational constants (in cm-1): 0.8513592174 0.8840734233 9.9904915384 Rotational constants (in MHz): 25523.1108170136 26503.8581746924 299507.4434539931 ******************************************************************************** The full molecular point group is C2 . The largest Abelian subgroup of the full molecular point group is C2 . The computational point group is C2 . ******************************************************************************** There are 38 basis functions. @GEOPT-W, Archive file not created for single-point calculation. in runit xjoda 0 One- and two-electron integrals over symmetry-adapted AOs are calculated. Spherical harmonics are used. Integrals less than 0.10E-13 are neglected. Nuclear repulsion energy : 36.7841592861 a.u. required memory for a1 array 4027556 words required memory for a2 array 2092120 words GETMEM: Allocated 30 MB of memory in. @MOLECU-I, One electron integrals required 0.01000 seconds. @TWOEL-I, 31002 integrals of symmetry type I I I I @TWOEL-I, 55925 integrals of symmetry type I J I J @TWOEL-I, 30812 integrals of symmetry type I I J J @TWOEL-I, Total number of 2-e integrals 117739. @MOLECU-I, Two electron integrals required 0.34000 seconds. @CHECKOUT-I, Total execution time : 0.3600 seconds. in runit xvmol 0 GETMEM: Allocated 152 MB of memory in. @CHECKOUT-I, Total execution time : 0.0100 seconds. in runit xvmol2ja 0 There are 38 functions in the AO basis. There are 2 irreducible representations. Irrep # of functions 1 19 2 19 Parameters for SCF calculation: SCF reference function: RHF Maximum number of iterations: 150 Full symmetry point group: C2 Computational point group: C2 Initial density matrix: MOREAD SCF convergence tolerance: 10**(-10) DIIS convergence acceleration: ON Latest start for DIIS: 8 DIIS order: 6 Memory information: 122531 words required. Fock matrices are constructed from AO integral file. GETMEM: Allocated 0 MB of memory in. Initialization and symmetry analysis required 0.000 seconds. @INITGES-I, Occupancies from core Hamiltonian: Alpha population by irrep: 5 4 Beta population by irrep: 5 4 -------------------------------------------------------------------- Iteration Total Energy Largest Density Difference -------------------------------------------------------------------- processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 0 36.7841592861 0.0000000000D+00 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 1 -139.4532347381 0.4618950772D+01 largest error matrix element: -0.1880014631D+01 norm of error vector: 0.7744454418D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 2 -142.7162543968 0.4337326068D+01 largest error matrix element: 0.1474169888D+01 norm of error vector: 0.6997916955D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 3 -148.1481417969 0.4219365138D+01 largest error matrix element: -0.1128206843D+01 norm of error vector: 0.4957656580D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 4 -149.9638924134 0.1628418950D+01 largest error matrix element: -0.7128782270D+00 norm of error vector: 0.2947369047D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 5 -150.5855748785 0.6890879270D+00 largest error matrix element: 0.3541265401D+00 norm of error vector: 0.1492174976D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 6 -150.7371314400 0.4265677830D+00 largest error matrix element: 0.1906272575D+00 norm of error vector: 0.7219063166D+00 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 7 -150.7731339253 0.1776548520D+00 largest error matrix element: -0.8505212462D-01 norm of error vector: 0.3451721138D+00 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 8 -150.7835888962 0.6635281201D-01 largest error matrix element: -0.8050711438D-03 norm of error vector: 0.4299773709D-02 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 9 -150.7835960402 0.1008720186D-02 largest error matrix element: 0.4573580118D-03 norm of error vector: 0.1469817545D-02 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 10 -150.7835971026 0.6656634374D-03 largest error matrix element: 0.1888511792D-03 norm of error vector: 0.4261773868D-03 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 11 -150.7835972042 0.2928434234D-03 largest error matrix element: 0.7488073830D-04 norm of error vector: 0.1604038939D-03 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 12 -150.7835972224 0.1569958808D-03 largest error matrix element: -0.1542711420D-04 norm of error vector: 0.4345347657D-04 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 13 -150.7835972236 0.3380232572D-04 largest error matrix element: 0.2731909053D-05 norm of error vector: 0.8589215116D-05 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 14 -150.7835972236 0.6707605189D-05 largest error matrix element: -0.4244507083D-06 norm of error vector: 0.1910780492D-05 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 15 -150.7835972236 0.4826365321D-06 largest error matrix element: 0.8999586223D-07 norm of error vector: 0.5364802543D-06 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 16 -150.7835972236 0.1843800013D-06 largest error matrix element: 0.1993643323D-07 norm of error vector: 0.8736187267D-07 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 17 -150.7835972236 0.2133852794D-07 largest error matrix element: 0.6053175621D-08 norm of error vector: 0.2969905063D-07 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 18 -150.7835972236 0.6418717113D-08 largest error matrix element: -0.2320925592D-08 norm of error vector: 0.9441026730D-08 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 19 -150.7835972236 0.3419220636D-08 largest error matrix element: 0.8484379057D-09 norm of error vector: 0.2225630724D-08 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 20 -150.7835972236 0.1302137932D-08 largest error matrix element: -0.3223802786D-09 norm of error vector: 0.7110832626D-09 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 21 -150.7835972236 0.4748765478D-09 largest error matrix element: -0.1378785196D-09 norm of error vector: 0.3100080336D-09 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 22 -150.7835972236 0.2667783633D-09 largest error matrix element: 0.3501345524D-10 norm of error vector: 0.9852689230D-10 current occupation vector 5 4 5 4 SCF has converged. processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. E(SCF)= -150.7835972236 0.7839055793D-10 Eigenvector printing suppressed. @PUTMOS-I, Writing converged MOs to NEWMOS. @PUTMOS-I, Symmetry 1 Full 4 Partial 3 @PUTMOS-I, Symmetry 2 Full 4 Partial 3 @PUTMOS-I, NEWMOS already exists and will be deleted. @PRJDEN-I, Analyzing reference function density. Trace of projected alpha density matrix = 1.000000000 Alpha part of wavefunction is symmetric. ORBITAL EIGENVALUES (ALPHA) (1H = 27.2116089 eV) MO # E(hartree) E(eV) FULLSYM COMPSYM ---- -------------------- -------------------- ------- --------- 1 1 -20.6243060496 -561.2205497822 A A (1) 2 20 -20.6240183374 -561.2127206708 B B (2) 3 2 -1.4678005195 -39.9412136609 A A (1) 4 21 -1.2067012044 -32.8362812165 B B (2) 5 22 -0.7035755725 -19.1454233010 B B (2) 6 3 -0.6994833071 -19.0340661749 A A (1) 7 4 -0.5989121867 -16.2973641825 A A (1) 8 5 -0.5120192405 -13.9328673159 A A (1) 9 23 -0.4749806101 -12.9249865897 B B (2) +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 10 6 0.1873820166 5.0989661476 A A (1) 11 24 0.1919197689 5.2224456899 B B (2) 12 25 0.3030140213 8.2454990351 B B (2) 13 26 0.8175484505 22.2468086805 B B (2) 14 7 0.8194714785 22.2991373658 A A (1) 15 27 1.1182980921 30.4306903005 B B (2) 16 8 1.1399286177 31.0192917025 A A (1) 17 9 1.1532431789 31.3816023347 A A (1) 18 28 1.2141564983 33.0391517584 B B (2) 19 29 1.2814048302 34.8690870662 B B (2) 20 10 1.3427759375 36.5390936339 A A (1) 21 30 1.4626764218 39.8017787172 B B (2) 22 11 1.5111968498 41.1220976264 A A (1) 23 31 1.6416684537 44.6724398849 B B (2) 24 12 1.6763065432 45.6149980279 A A (1) 25 13 1.9513726819 53.0999902126 A A (1) 26 32 2.0073711511 54.6237986542 B B (2) 27 14 2.4180201238 65.7982178897 A A (1) 28 33 2.4250709117 65.9900811726 B B (2) 29 15 2.7416101329 74.6036226565 A A (1) 30 16 2.7659289734 75.2653774338 A A (1) 31 34 2.8972226126 78.8380885911 B B (2) 32 17 3.2462328072 88.3352175047 A A (1) 33 35 3.2852692146 89.3974609562 B B (2) 34 36 3.4331650721 93.4219451852 B B (2) 35 18 3.5349142879 96.1907050498 A A (1) 36 37 3.8922517700 105.9144328549 B B (2) 37 19 3.9352765814 107.0852071936 A A (1) 38 38 4.2342314265 115.2202495127 B B (2) VSCF finished. @CHECKOUT-I, Total execution time : 0.1500 seconds. in runit xvscf 0 GETMEM: Allocated 152 MB of memory in. Full RHF integral transformation Transformation of IIII integrals : 1 pass through the AO integral file was required. 31002 AO integrals were read. 36290 MO integrals were written to HF2. Transformation of IIJJ integrals : 1 pass through the AO integral file was required. 30812 AO integrals were read. 36100 MO integrals were written to HF2. Transformation of IJIJ integrals : 1 pass through the AO integral file was required. 55925 AO integrals were read. 65341 MO integrals were written to HF2. Summary of active molecular orbitals: ------------------------------------------------------------------------ Index Eigenvalue Symmetry Index Eigenvalue Symmetry ------------------------------------------------------------------------ 1 -20.6243060 1 20 2.7659290 1 2 -1.4678005 1 21 3.2462328 1 3 -0.6994833 1 22 3.5349143 1 4 -0.5989122 1 23 3.9352766 1 5 -0.5120192 1 24 0.1919198 2 6 -20.6240183 2 25 0.3030140 2 7 -1.2067012 2 26 0.8175485 2 8 -0.7035756 2 27 1.1182981 2 9 -0.4749806 2 28 1.2141565 2 10 0.1873820 1 29 1.2814048 2 11 0.8194715 1 30 1.4626764 2 12 1.1399286 1 31 1.6416685 2 13 1.1532432 1 32 2.0073712 2 14 1.3427759 1 33 2.4250709 2 15 1.5111968 1 34 2.8972226 2 16 1.6763065 1 35 3.2852692 2 17 1.9513727 1 36 3.4331651 2 18 2.4180201 1 37 3.8922518 2 19 2.7416101 1 38 4.2342314 2 ------------------------------------------------------------------------ @CHECKOUT-I, Total execution time : 0.1300 seconds. in runit xvtran 0 GETMEM: Allocated 152 MB of memory in. Processing integrals for CCSD calculation. @GMOIAA-I, Processing MO integrals for spin case AA. @GMOIAA-I, Generation of integral list completed. TYPE NUMBER ---- -------- PPPP 47580 PPPH 56760 PPHH 17161 PHPH 9825 PHHH 5870 HHHH 535 TOTAL 137731 compressed abcd list will be used compressed abcd list will be used @FORMT2-I, Second-order MBPT correlation energies: ---------------------------------------------- E(SCF) = -150.783597223596 a.u. E2(AA) = -0.050039919496 a.u. E2(AB) = -0.291228299027 a.u. E2(TOT) = -0.391308138019 a.u. Total MBPT(2) energy = -151.174905361615 a.u. ---------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.04725 [ 3 3 25 25]-0.03410 [ 4 3 25 25]-0.02886 [ 3 4 25 25]-0.02886 [ 4 4 25 24] 0.02516 [ 4 4 24 25] 0.02516 [ 5 5 27 27]-0.02329 [ 9 9 12 12]-0.02123 [ 5 5 25 25]-0.02095 [ 5 4 27 25] 0.02074 [ 4 5 25 27] 0.02074 [ 9 4 12 25] 0.01878 [ 4 9 25 12] 0.01878 [ 9 3 12 25] 0.01768 [ 3 9 25 12] 0.01768 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.2794033297. ----------------------------------------------------------------------------- @CHECKOUT-I, Total execution time : 0.0500 seconds. in runit xintprc 0 GETMEM: Allocated 152 MB of memory in. CCSD energy will be calculated. Correlation energies computed from initial T amplitudes: Initial T amplitudes: Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.04725 [ 3 3 25 25]-0.03410 [ 4 3 25 25]-0.02886 [ 3 4 25 25]-0.02886 [ 4 4 25 24] 0.02516 [ 4 4 24 25] 0.02516 [ 5 5 27 27]-0.02329 [ 9 9 12 12]-0.02123 [ 5 5 25 25]-0.02095 [ 5 4 27 25] 0.02074 [ 4 5 25 27] 0.02074 [ 9 4 12 25] 0.01878 [ 4 9 25 12] 0.01878 [ 9 3 12 25] 0.01768 [ 3 9 25 12] 0.01768 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.2794033297. ----------------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0500399 a.u. The AB contribution to the correlation energy is: -0.2912283 a.u. The total correlation energy is -0.391308138019 a.u. W(mnij) AB contribution = 0.0557047344 a.u. W(abef) AB contribution = 0.0618815311 a.u. W(mbej) AB contribution = -0.1462863708 a.u. After 1 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0002053478 0.0093853058 8 24 T2 AA 0.0000026630 0.0040791163 9 4 25 12 T2 AB 0.0000010826-0.0042148797 5 5 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0446867 a.u. The AB contribution to the correlation energy is: -0.3035254 a.u. The total correlation energy is -0.392898758547 a.u. Convergence information after 1 iterations: Largest element of residual vector : 0.93853058E-02. Largest element of DIIS residual : 0.93853058E-02. W(mnij) AB contribution = 0.0623276475 a.u. W(abef) AB contribution = 0.0685777655 a.u. W(mbej) AB contribution = -0.1748542628 a.u. After 2 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000322156 0.0016148370 8 24 T2 AA 0.0000003379-0.0003135859 3 2 26 25 T2 AB 0.0000005302-0.0049362419 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0442895 a.u. The AB contribution to the correlation energy is: -0.3137445 a.u. The total correlation energy is -0.402323544361 a.u. Convergence information after 2 iterations: Largest element of residual vector : -0.49362419E-02. Largest element of DIIS residual : -0.49823446E-02. W(mnij) AB contribution = 0.0683772520 a.u. W(abef) AB contribution = 0.0753484183 a.u. W(mbej) AB contribution = -0.1951688274 a.u. After 3 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000263050 0.0019464372 8 24 T2 AA 0.0000002783 0.0004779304 9 4 25 12 T2 AB 0.0000001702-0.0012724074 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0437023 a.u. The AB contribution to the correlation energy is: -0.3161698 a.u. The total correlation energy is -0.403574486824 a.u. Convergence information after 3 iterations: Largest element of residual vector : 0.19464372E-02. Largest element of DIIS residual : 0.13790314E-02. W(mnij) AB contribution = 0.0709067365 a.u. W(abef) AB contribution = 0.0781367938 a.u. W(mbej) AB contribution = -0.2047662774 a.u. After 4 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000061063 0.0004493109 8 24 T2 AA 0.0000000460 0.0000694239 5 3 25 24 T2 AB 0.0000000460-0.0003131907 4 5 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0434394 a.u. The AB contribution to the correlation energy is: -0.3179679 a.u. The total correlation energy is -0.404846775858 a.u. Convergence information after 4 iterations: Largest element of residual vector : 0.44931091E-03. Largest element of DIIS residual : -0.25064874E-03. W(mnij) AB contribution = 0.0711741036 a.u. W(abef) AB contribution = 0.0784934794 a.u. W(mbej) AB contribution = -0.2059057547 a.u. After 5 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000035647-0.0002524102 8 25 T2 AA 0.0000000110 0.0000256810 5 4 25 24 T2 AB 0.0000000121 0.0000903666 4 5 24 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433900 a.u. The AB contribution to the correlation energy is: -0.3181356 a.u. The total correlation energy is -0.404915546425 a.u. Convergence information after 5 iterations: Largest element of residual vector : -0.25241024E-03. Largest element of DIIS residual : -0.19697621E-03. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01502 [ 4 14 ] 0.01034 [ 4 17 ]-0.00801 [ 3 13 ]-0.00761 [ 3 18 ] 0.00730 [ 4 12 ]-0.00728 [ 5 14 ] 0.00642 [ 3 10 ] 0.00611 [ 5 11 ] 0.00586 [ 9 24 ]-0.00584 [ 3 14 ] 0.00567 [ 2 10 ]-0.00517 [ 8 27 ] 0.00510 [ 7 25 ]-0.00495 [ 9 26 ] 0.00491 ----------------------------------------------------------------------------- Norm of T1AA vector ( 130 symmetry allowed elements): 0.0353409879. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05924 [ 3 3 25 25]-0.03876 [ 4 3 25 25]-0.03506 [ 3 4 25 25]-0.03506 [ 4 4 25 24] 0.03258 [ 4 4 24 25] 0.03258 [ 5 5 25 25]-0.03000 [ 5 5 27 27]-0.02439 [ 5 4 25 25]-0.02408 [ 4 5 25 25]-0.02408 [ 5 5 24 24]-0.02207 [ 4 4 24 24]-0.02199 [ 9 9 12 12]-0.02177 [ 5 4 24 25] 0.02029 [ 4 5 25 24] 0.02029 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.3135658939. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0712201331 a.u. W(abef) AB contribution = 0.0785633691 a.u. W(mbej) AB contribution = -0.2061137854 a.u. After 6 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000013166-0.0000945781 8 25 T2 AA 0.0000000044-0.0000071615 4 3 25 24 T2 AB 0.0000000046 0.0000358008 3 3 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433827 a.u. The AB contribution to the correlation energy is: -0.3181619 a.u. The total correlation energy is -0.404927328440 a.u. Convergence information after 6 iterations: Largest element of residual vector : -0.94578109E-04. Largest element of DIIS residual : -0.56129294E-04. W(mnij) AB contribution = 0.0711971328 a.u. W(abef) AB contribution = 0.0785414322 a.u. W(mbej) AB contribution = -0.2060385905 a.u. After 7 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000006283-0.0000486774 9 24 T2 AA 0.0000000022-0.0000045075 4 3 25 24 T2 AB 0.0000000016 0.0000126768 3 3 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433865 a.u. The AB contribution to the correlation energy is: -0.3181520 a.u. The total correlation energy is -0.404925136269 a.u. Convergence information after 7 iterations: Largest element of residual vector : -0.48677387E-04. Largest element of DIIS residual : 0.30484460E-04. W(mnij) AB contribution = 0.0711992483 a.u. W(abef) AB contribution = 0.0785437775 a.u. W(mbej) AB contribution = -0.2060415720 a.u. After 8 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000002529 0.0000238952 9 25 T2 AA 0.0000000007-0.0000018116 4 3 25 24 T2 AB 0.0000000007 0.0000047436 4 3 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433875 a.u. The AB contribution to the correlation energy is: -0.3181506 a.u. The total correlation energy is -0.404925491408 a.u. Convergence information after 8 iterations: Largest element of residual vector : 0.23895229E-04. Largest element of DIIS residual : 0.18511675E-04. W(mnij) AB contribution = 0.0711973389 a.u. W(abef) AB contribution = 0.0785409366 a.u. W(mbej) AB contribution = -0.2060331132 a.u. After 9 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000001366 0.0000127738 9 25 T2 AA 0.0000000003-0.0000004726 4 3 25 24 T2 AB 0.0000000003-0.0000034397 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433880 a.u. The AB contribution to the correlation energy is: -0.3181499 a.u. The total correlation energy is -0.404925970837 a.u. Convergence information after 9 iterations: Largest element of residual vector : 0.12773809E-04. Largest element of DIIS residual : 0.83892981E-05. W(mnij) AB contribution = 0.0711983638 a.u. W(abef) AB contribution = 0.0785420621 a.u. W(mbej) AB contribution = -0.2060363606 a.u. After 10 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000727 0.0000071270 9 25 T2 AA 0.0000000002 0.0000003639 5 3 25 24 T2 AB 0.0000000002-0.0000016192 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433879 a.u. The AB contribution to the correlation energy is: -0.3181502 a.u. The total correlation energy is -0.404926011007 a.u. Convergence information after 10 iterations: Largest element of residual vector : 0.71269998E-05. Largest element of DIIS residual : 0.28541424E-05. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01520 [ 4 14 ] 0.01033 [ 4 17 ]-0.00800 [ 3 13 ]-0.00760 [ 3 18 ] 0.00730 [ 4 12 ]-0.00728 [ 5 14 ] 0.00641 [ 9 24 ]-0.00615 [ 3 10 ] 0.00611 [ 5 11 ] 0.00586 [ 3 14 ] 0.00566 [ 2 10 ]-0.00514 [ 8 27 ] 0.00513 [ 7 25 ]-0.00497 [ 9 26 ] 0.00493 ----------------------------------------------------------------------------- Norm of T1AA vector ( 130 symmetry allowed elements): 0.0355098294. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05924 [ 3 3 25 25]-0.03867 [ 4 3 25 25]-0.03503 [ 3 4 25 25]-0.03503 [ 4 4 25 24] 0.03257 [ 4 4 24 25] 0.03257 [ 5 5 25 25]-0.03002 [ 5 5 27 27]-0.02439 [ 5 4 25 25]-0.02414 [ 4 5 25 25]-0.02414 [ 5 5 24 24]-0.02208 [ 4 4 24 24]-0.02200 [ 9 9 12 12]-0.02177 [ 5 4 24 25] 0.02034 [ 4 5 25 24] 0.02034 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.3135232883. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0711982457 a.u. W(abef) AB contribution = 0.0785419020 a.u. W(mbej) AB contribution = -0.2060359965 a.u. After 11 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000237 0.0000017460 9 25 T2 AA 0.0000000001 0.0000002204 5 3 25 24 T2 AB 0.0000000001-0.0000008979 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433879 a.u. The AB contribution to the correlation energy is: -0.3181503 a.u. The total correlation energy is -0.404926133416 a.u. Convergence information after 11 iterations: Largest element of residual vector : 0.17460126E-05. Largest element of DIIS residual : 0.80101641E-06. W(mnij) AB contribution = 0.0711983396 a.u. W(abef) AB contribution = 0.0785421035 a.u. W(mbej) AB contribution = -0.2060365938 a.u. After 12 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000070 0.0000005647 9 25 T2 AA 0.0000000000 0.0000000739 5 3 25 24 T2 AB 0.0000000000 0.0000001634 5 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433879 a.u. The AB contribution to the correlation energy is: -0.3181504 a.u. The total correlation energy is -0.404926104374 a.u. Convergence information after 12 iterations: Largest element of residual vector : 0.56472975E-06. Largest element of DIIS residual : -0.29203823E-06. W(mnij) AB contribution = 0.0711982980 a.u. W(abef) AB contribution = 0.0785420590 a.u. W(mbej) AB contribution = -0.2060364628 a.u. After 13 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000019-0.0000001294 4 10 T2 AA 0.0000000000-0.0000000210 9 4 25 12 T2 AB 0.0000000000-0.0000000942 5 5 24 24 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433879 a.u. The AB contribution to the correlation energy is: -0.3181504 a.u. The total correlation energy is -0.404926098719 a.u. Convergence information after 13 iterations: Largest element of residual vector : -0.12936590E-06. Largest element of DIIS residual : -0.83931488E-07. W(mnij) AB contribution = 0.0711982780 a.u. W(abef) AB contribution = 0.0785420369 a.u. W(mbej) AB contribution = -0.2060363880 a.u. After 14 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000010 0.0000000652 9 25 T2 AA 0.0000000000-0.0000000087 9 4 25 12 T2 AB 0.0000000000 0.0000000289 5 5 25 24 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433879 a.u. The AB contribution to the correlation energy is: -0.3181504 a.u. The total correlation energy is -0.404926093132 a.u. Convergence information after 14 iterations: Largest element of residual vector : 0.65227854E-07. Largest element of DIIS residual : 0.24574541E-07. W(mnij) AB contribution = 0.0711982691 a.u. W(abef) AB contribution = 0.0785420240 a.u. W(mbej) AB contribution = -0.2060363464 a.u. After 15 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000003 0.0000000214 9 25 T2 AA 0.0000000000 0.0000000016 8 4 25 10 T2 AB 0.0000000000-0.0000000081 5 5 24 24 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433879 a.u. The AB contribution to the correlation energy is: -0.3181504 a.u. The total correlation energy is -0.404926092531 a.u. Convergence information after 15 iterations: Largest element of residual vector : 0.21410254E-07. Largest element of DIIS residual : 0.16350447E-07. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01520 [ 4 14 ] 0.01033 [ 4 17 ]-0.00800 [ 3 13 ]-0.00760 [ 3 18 ] 0.00730 [ 4 12 ]-0.00728 [ 5 14 ] 0.00641 [ 9 24 ]-0.00616 [ 3 10 ] 0.00611 [ 5 11 ] 0.00586 [ 3 14 ] 0.00566 [ 2 10 ]-0.00514 [ 8 27 ] 0.00513 [ 7 25 ]-0.00497 [ 9 26 ] 0.00493 ----------------------------------------------------------------------------- Norm of T1AA vector ( 130 symmetry allowed elements): 0.0355096551. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05924 [ 3 3 25 25]-0.03867 [ 4 3 25 25]-0.03503 [ 3 4 25 25]-0.03503 [ 4 4 25 24] 0.03258 [ 4 4 24 25] 0.03258 [ 5 5 25 25]-0.03002 [ 5 5 27 27]-0.02439 [ 5 4 25 25]-0.02414 [ 4 5 25 25]-0.02414 [ 5 5 24 24]-0.02208 [ 4 4 24 24]-0.02200 [ 9 9 12 12]-0.02177 [ 5 4 24 25] 0.02033 [ 4 5 25 24] 0.02033 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.3135236207. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0711982688 a.u. W(abef) AB contribution = 0.0785420228 a.u. W(mbej) AB contribution = -0.2060363428 a.u. After 16 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000001 0.0000000095 9 25 T2 AA 0.0000000000-0.0000000008 5 4 25 24 T2 AB 0.0000000000-0.0000000030 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433879 a.u. The AB contribution to the correlation energy is: -0.3181504 a.u. The total correlation energy is -0.404926093529 a.u. Convergence information after 16 iterations: Largest element of residual vector : 0.94763161E-08. Largest element of DIIS residual : 0.67377884E-08. W(mnij) AB contribution = 0.0711982703 a.u. W(abef) AB contribution = 0.0785420248 a.u. W(mbej) AB contribution = -0.2060363488 a.u. After 17 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000001 0.0000000062 9 25 T2 AA 0.0000000000-0.0000000004 5 3 27 25 T2 AB 0.0000000000-0.0000000015 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433879 a.u. The AB contribution to the correlation energy is: -0.3181504 a.u. The total correlation energy is -0.404926093894 a.u. Convergence information after 17 iterations: Largest element of residual vector : 0.62461821E-08. Largest element of DIIS residual : 0.38638788E-08. W(mnij) AB contribution = 0.0711982711 a.u. W(abef) AB contribution = 0.0785420257 a.u. W(mbej) AB contribution = -0.2060363518 a.u. After 18 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000023 9 25 T2 AA 0.0000000000 0.0000000001 9 5 25 12 T2 AB 0.0000000000-0.0000000012 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433879 a.u. The AB contribution to the correlation energy is: -0.3181504 a.u. The total correlation energy is -0.404926094368 a.u. Convergence information after 18 iterations: Largest element of residual vector : 0.23193966E-08. Largest element of DIIS residual : 0.14348840E-08. W(mnij) AB contribution = 0.0711982715 a.u. W(abef) AB contribution = 0.0785420262 a.u. W(mbej) AB contribution = -0.2060363533 a.u. After 19 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000013 9 25 T2 AA 0.0000000000 0.0000000000 9 5 25 12 T2 AB 0.0000000000-0.0000000003 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433879 a.u. The AB contribution to the correlation energy is: -0.3181504 a.u. The total correlation energy is -0.404926094448 a.u. Convergence information after 19 iterations: Largest element of residual vector : 0.12791062E-08. Largest element of DIIS residual : 0.70382115E-09. W(mnij) AB contribution = 0.0711982715 a.u. W(abef) AB contribution = 0.0785420263 a.u. W(mbej) AB contribution = -0.2060363535 a.u. After 20 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000005 9 25 T2 AA 0.0000000000 0.0000000000 9 4 25 12 T2 AB 0.0000000000 0.0000000001 5 5 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433879 a.u. The AB contribution to the correlation energy is: -0.3181504 a.u. The total correlation energy is -0.404926094480 a.u. Convergence information after 20 iterations: Largest element of residual vector : 0.46990163E-09. Largest element of DIIS residual : -0.32200905E-09. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01520 [ 4 14 ] 0.01033 [ 4 17 ]-0.00800 [ 3 13 ]-0.00760 [ 3 18 ] 0.00730 [ 4 12 ]-0.00728 [ 5 14 ] 0.00641 [ 9 24 ]-0.00616 [ 3 10 ] 0.00611 [ 5 11 ] 0.00586 [ 3 14 ] 0.00566 [ 2 10 ]-0.00514 [ 8 27 ] 0.00513 [ 7 25 ]-0.00497 [ 9 26 ] 0.00493 ----------------------------------------------------------------------------- Norm of T1AA vector ( 130 symmetry allowed elements): 0.0355096676. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05924 [ 3 3 25 25]-0.03867 [ 4 3 25 25]-0.03503 [ 3 4 25 25]-0.03503 [ 4 4 25 24] 0.03258 [ 4 4 24 25] 0.03258 [ 5 5 25 25]-0.03002 [ 5 5 27 27]-0.02439 [ 5 4 25 25]-0.02414 [ 4 5 25 25]-0.02414 [ 5 5 24 24]-0.02208 [ 4 4 24 24]-0.02200 [ 9 9 12 12]-0.02177 [ 5 4 24 25] 0.02033 [ 4 5 25 24] 0.02033 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.3135236280. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0711982715 a.u. W(abef) AB contribution = 0.0785420262 a.u. W(mbej) AB contribution = -0.2060363533 a.u. After 21 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000002 9 25 T2 AA 0.0000000000 0.0000000000 4 3 25 24 T2 AB 0.0000000000 0.0000000001 5 5 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433879 a.u. The AB contribution to the correlation energy is: -0.3181504 a.u. The total correlation energy is -0.404926094464 a.u. Convergence information after 21 iterations: Largest element of residual vector : 0.20043167E-09. Largest element of DIIS residual : -0.75332554E-10. W(mnij) AB contribution = 0.0711982714 a.u. W(abef) AB contribution = 0.0785420262 a.u. W(mbej) AB contribution = -0.2060363532 a.u. After 22 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000-0.0000000001 9 24 T2 AA 0.0000000000 0.0000000000 4 3 25 24 T2 AB 0.0000000000 0.0000000000 5 5 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433879 a.u. The AB contribution to the correlation energy is: -0.3181504 a.u. The total correlation energy is -0.404926094451 a.u. Convergence information after 22 iterations: Largest element of residual vector : -0.51606920E-10. Largest element of DIIS residual : -0.23910854E-10. Amplitude equations converged in 22iterations. The AA contribution to the correlation energy is: -0.0433879 a.u. The AB contribution to the correlation energy is: -0.3181504 a.u. The total correlation energy is -0.404926094445 a.u. The CC iterations have converged. Summary of iterative solution of CC equations ----------------------------------------------------------- Correlation Total Iteration Energy Energy ----------------------------------------------------------- 0 -0.391308138019 -151.174905361615 DIIS 1 -0.392898758547 -151.176495982143 DIIS 2 -0.402323544361 -151.185920767957 DIIS 3 -0.403574486824 -151.187171710421 DIIS 4 -0.404846775858 -151.188443999455 DIIS 5 -0.404915546425 -151.188512770021 DIIS 6 -0.404927328440 -151.188524552036 DIIS 7 -0.404925136269 -151.188522359865 DIIS 8 -0.404925491408 -151.188522715004 DIIS 9 -0.404925970837 -151.188523194434 DIIS 10 -0.404926011007 -151.188523234603 DIIS 11 -0.404926133416 -151.188523357013 DIIS 12 -0.404926104374 -151.188523327970 DIIS 13 -0.404926098719 -151.188523322315 DIIS 14 -0.404926093132 -151.188523316729 DIIS 15 -0.404926092531 -151.188523316128 DIIS 16 -0.404926093529 -151.188523317126 DIIS 17 -0.404926093894 -151.188523317490 DIIS 18 -0.404926094368 -151.188523317964 DIIS 19 -0.404926094448 -151.188523318044 DIIS 20 -0.404926094480 -151.188523318076 DIIS 21 -0.404926094464 -151.188523318061 DIIS 22 -0.404926094445 -151.188523318042 DIIS ----------------------------------------------------------- A miracle has come to pass. The CC iterations have converged. @CHECKOUT-I, Total execution time : 2.8900 seconds. in runit xvcc 0 GETMEM: Allocated 152 MB of memory in. there are 1 more gradients @CHECKOUT-I, Total execution time : 0.0000 seconds. in runit xsymcor 0 1 O 8 15.99491 2 O 8 15.99491 3 H 1 1.00783 4 H 1 1.00783 Rotational constants (in cm-1): 0.8513561975 0.8841260340 9.9920131053 Rotational constants (in MHz): 25523.0202833615 26505.4354050784 299553.0588868322 ******************************************************************************** The full molecular point group is C2 . The largest Abelian subgroup of the full molecular point group is C2 . The computational point group is C2 . ******************************************************************************** There are 38 basis functions. @GEOPT-W, Archive file not created for single-point calculation. in runit xjoda 0 One- and two-electron integrals over symmetry-adapted AOs are calculated. Spherical harmonics are used. Integrals less than 0.10E-13 are neglected. Nuclear repulsion energy : 36.7853572245 a.u. required memory for a1 array 4027556 words required memory for a2 array 2092120 words GETMEM: Allocated 30 MB of memory in. @MOLECU-I, One electron integrals required 0.01000 seconds. @TWOEL-I, 31002 integrals of symmetry type I I I I @TWOEL-I, 55925 integrals of symmetry type I J I J @TWOEL-I, 30812 integrals of symmetry type I I J J @TWOEL-I, Total number of 2-e integrals 117739. @MOLECU-I, Two electron integrals required 0.33000 seconds. @CHECKOUT-I, Total execution time : 0.3500 seconds. in runit xvmol 0 GETMEM: Allocated 152 MB of memory in. @CHECKOUT-I, Total execution time : 0.0100 seconds. in runit xvmol2ja 0 There are 38 functions in the AO basis. There are 2 irreducible representations. Irrep # of functions 1 19 2 19 Parameters for SCF calculation: SCF reference function: RHF Maximum number of iterations: 150 Full symmetry point group: C2 Computational point group: C2 Initial density matrix: MOREAD SCF convergence tolerance: 10**(-10) DIIS convergence acceleration: ON Latest start for DIIS: 8 DIIS order: 6 Memory information: 122531 words required. Fock matrices are constructed from AO integral file. GETMEM: Allocated 0 MB of memory in. Initialization and symmetry analysis required 0.000 seconds. @INITGES-I, Occupancies from core Hamiltonian: Alpha population by irrep: 5 4 Beta population by irrep: 5 4 -------------------------------------------------------------------- Iteration Total Energy Largest Density Difference -------------------------------------------------------------------- processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 0 36.7853572245 0.0000000000D+00 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 1 -139.4531451569 0.4619004736D+01 largest error matrix element: -0.1879997147D+01 norm of error vector: 0.7744825001D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 2 -142.7171100009 0.4337390960D+01 largest error matrix element: 0.1474153316D+01 norm of error vector: 0.6997506528D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 3 -148.1486253024 0.4219299760D+01 largest error matrix element: 0.1128155949D+01 norm of error vector: 0.4957356821D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 4 -149.9644477071 0.1628318208D+01 largest error matrix element: 0.7127797828D+00 norm of error vector: 0.2946556708D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 5 -150.5857693701 0.6888965784D+00 largest error matrix element: -0.3539770676D+00 norm of error vector: 0.1491507492D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 6 -150.7371931124 0.4263722931D+00 largest error matrix element: -0.1905229665D+00 norm of error vector: 0.7215000771D+00 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 7 -150.7731553554 0.1775582611D+00 largest error matrix element: -0.8499665991D-01 norm of error vector: 0.3449416414D+00 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 8 -150.7835960432 0.6630930606D-01 largest error matrix element: 0.8052016791D-03 norm of error vector: 0.4294609816D-02 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 9 -150.7836031679 0.1006260488D-02 largest error matrix element: -0.4573837425D-03 norm of error vector: 0.1467876760D-02 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 10 -150.7836042279 0.6656792851D-03 largest error matrix element: -0.1889037905D-03 norm of error vector: 0.4260497719D-03 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 11 -150.7836043295 0.2931134614D-03 largest error matrix element: 0.7484713566D-04 norm of error vector: 0.1603373423D-03 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 12 -150.7836043477 0.1570284674D-03 largest error matrix element: 0.1539310192D-04 norm of error vector: 0.4339399136D-04 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 13 -150.7836043489 0.3373707917D-04 largest error matrix element: -0.2724802577D-05 norm of error vector: 0.8574296438D-05 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 14 -150.7836043489 0.6691464658D-05 largest error matrix element: 0.4243085189D-06 norm of error vector: 0.1909131020D-05 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 15 -150.7836043489 0.4819694408D-06 largest error matrix element: 0.8981941962D-07 norm of error vector: 0.5356217240D-06 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 16 -150.7836043489 0.1839992110D-06 largest error matrix element: -0.1988787899D-07 norm of error vector: 0.8711315660D-07 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 17 -150.7836043489 0.2128327099D-07 largest error matrix element: -0.6062328261D-08 norm of error vector: 0.2963100337D-07 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 18 -150.7836043489 0.6397896102D-08 largest error matrix element: 0.2305009439D-08 norm of error vector: 0.9389971773D-08 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 19 -150.7836043489 0.3395744616D-08 largest error matrix element: 0.8427717432D-09 norm of error vector: 0.2208943954D-08 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 20 -150.7836043489 0.1292492668D-08 largest error matrix element: 0.3206357828D-09 norm of error vector: 0.7067965318D-09 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 21 -150.7836043489 0.4725968783D-09 largest error matrix element: 0.1369783999D-09 norm of error vector: 0.3080360835D-09 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 22 -150.7836043489 0.2656322801D-09 largest error matrix element: -0.3455547702D-10 norm of error vector: 0.9759464743D-10 current occupation vector 5 4 5 4 SCF has converged. processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. E(SCF)= -150.7836043489 0.7741304819D-10 Eigenvector printing suppressed. @PUTMOS-I, Writing converged MOs to NEWMOS. @PUTMOS-I, Symmetry 1 Full 4 Partial 3 @PUTMOS-I, Symmetry 2 Full 4 Partial 3 @PUTMOS-I, NEWMOS already exists and will be deleted. @PRJDEN-I, Analyzing reference function density. Trace of projected alpha density matrix = 1.000000000 Alpha part of wavefunction is symmetric. ORBITAL EIGENVALUES (ALPHA) (1H = 27.2116089 eV) MO # E(hartree) E(eV) FULLSYM COMPSYM ---- -------------------- -------------------- ------- --------- 1 1 -20.6242996658 -561.2203760678 A A (1) 2 20 -20.6240119618 -561.2125471804 B B (2) 3 2 -1.4678297336 -39.9420086240 A A (1) 4 21 -1.2067363937 -32.8372387748 B B (2) 5 22 -0.7036337146 -19.1470054406 B B (2) 6 3 -0.6994640292 -19.0335415918 A A (1) 7 4 -0.5989317235 -16.2978958085 A A (1) 8 5 -0.5120715793 -13.9342915389 A A (1) 9 23 -0.4749550074 -12.9242898997 B B (2) +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 10 6 0.1874039974 5.0995642819 A A (1) 11 24 0.1919401461 5.2230001848 B B (2) 12 25 0.3030073930 8.2453186678 B B (2) 13 26 0.8176292354 22.2490069691 B B (2) 14 7 0.8195593643 22.3015288801 A A (1) 15 27 1.1182788182 30.4301658274 B B (2) 16 8 1.1398987649 31.0184793596 A A (1) 17 9 1.1531822187 31.3799435115 A A (1) 18 28 1.2141696256 33.0395089730 B B (2) 19 29 1.2813904026 34.8686944674 B B (2) 20 10 1.3428225489 36.5403620054 A A (1) 21 30 1.4626557184 39.8012153452 B B (2) 22 11 1.5112575831 41.1237502794 A A (1) 23 31 1.6416410853 44.6716951451 B B (2) 24 12 1.6763838501 45.6171016729 A A (1) 25 13 1.9514029263 53.1008132107 A A (1) 26 32 2.0073900674 54.6243133975 B B (2) 27 14 2.4181961940 65.8030090416 A A (1) 28 33 2.4253192655 65.9968392780 B B (2) 29 15 2.7415338288 74.6015462987 A A (1) 30 16 2.7658818478 75.2640950691 A A (1) 31 34 2.8974486986 78.8442407550 B B (2) 32 17 3.2464058045 88.3399250404 A A (1) 33 35 3.2852975693 89.3982325328 B B (2) 34 36 3.4330990184 93.4201477572 B B (2) 35 18 3.5350161873 96.1934778957 A A (1) 36 37 3.8923177767 105.9162290028 B B (2) 37 19 3.9353303479 107.0866702661 A A (1) 38 38 4.2343307341 115.2229518325 B B (2) VSCF finished. @CHECKOUT-I, Total execution time : 0.1700 seconds. in runit xvscf 0 GETMEM: Allocated 152 MB of memory in. Full RHF integral transformation Transformation of IIII integrals : 1 pass through the AO integral file was required. 31002 AO integrals were read. 36290 MO integrals were written to HF2. Transformation of IIJJ integrals : 1 pass through the AO integral file was required. 30812 AO integrals were read. 36100 MO integrals were written to HF2. Transformation of IJIJ integrals : 1 pass through the AO integral file was required. 55925 AO integrals were read. 65341 MO integrals were written to HF2. Summary of active molecular orbitals: ------------------------------------------------------------------------ Index Eigenvalue Symmetry Index Eigenvalue Symmetry ------------------------------------------------------------------------ 1 -20.6242997 1 20 2.7658818 1 2 -1.4678297 1 21 3.2464058 1 3 -0.6994640 1 22 3.5350162 1 4 -0.5989317 1 23 3.9353303 1 5 -0.5120716 1 24 0.1919401 2 6 -20.6240120 2 25 0.3030074 2 7 -1.2067364 2 26 0.8176292 2 8 -0.7036337 2 27 1.1182788 2 9 -0.4749550 2 28 1.2141696 2 10 0.1874040 1 29 1.2813904 2 11 0.8195594 1 30 1.4626557 2 12 1.1398988 1 31 1.6416411 2 13 1.1531822 1 32 2.0073901 2 14 1.3428225 1 33 2.4253193 2 15 1.5112576 1 34 2.8974487 2 16 1.6763839 1 35 3.2852976 2 17 1.9514029 1 36 3.4330990 2 18 2.4181962 1 37 3.8923178 2 19 2.7415338 1 38 4.2343307 2 ------------------------------------------------------------------------ @CHECKOUT-I, Total execution time : 0.1300 seconds. in runit xvtran 0 GETMEM: Allocated 152 MB of memory in. Processing integrals for CCSD calculation. @GMOIAA-I, Processing MO integrals for spin case AA. @GMOIAA-I, Generation of integral list completed. TYPE NUMBER ---- -------- PPPP 47580 PPPH 56760 PPHH 17161 PHPH 9825 PHHH 5870 HHHH 535 TOTAL 137731 compressed abcd list will be used compressed abcd list will be used @FORMT2-I, Second-order MBPT correlation energies: ---------------------------------------------- E(SCF) = -150.783604348903 a.u. E2(AA) = -0.050039355879 a.u. E2(AB) = -0.291222505999 a.u. E2(TOT) = -0.391301217756 a.u. Total MBPT(2) energy = -151.174905566659 a.u. ---------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.04724 [ 3 3 25 25]-0.03410 [ 4 3 25 25]-0.02886 [ 3 4 25 25]-0.02886 [ 4 4 25 24] 0.02515 [ 4 4 24 25] 0.02515 [ 5 5 27 27]-0.02329 [ 9 9 12 12]-0.02116 [ 5 5 25 25]-0.02096 [ 5 4 27 25] 0.02073 [ 4 5 25 27] 0.02073 [ 9 4 12 25] 0.01874 [ 4 9 25 12] 0.01874 [ 9 3 12 25] 0.01766 [ 3 9 25 12] 0.01766 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.2793954643. ----------------------------------------------------------------------------- @CHECKOUT-I, Total execution time : 0.0500 seconds. in runit xintprc 0 GETMEM: Allocated 152 MB of memory in. CCSD energy will be calculated. Correlation energies computed from initial T amplitudes: Initial T amplitudes: Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.04724 [ 3 3 25 25]-0.03410 [ 4 3 25 25]-0.02886 [ 3 4 25 25]-0.02886 [ 4 4 25 24] 0.02515 [ 4 4 24 25] 0.02515 [ 5 5 27 27]-0.02329 [ 9 9 12 12]-0.02116 [ 5 5 25 25]-0.02096 [ 5 4 27 25] 0.02073 [ 4 5 25 27] 0.02073 [ 9 4 12 25] 0.01874 [ 4 9 25 12] 0.01874 [ 9 3 12 25] 0.01766 [ 3 9 25 12] 0.01766 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.2793954643. ----------------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0500394 a.u. The AB contribution to the correlation energy is: -0.2912225 a.u. The total correlation energy is -0.391301217756 a.u. W(mnij) AB contribution = 0.0557024397 a.u. W(abef) AB contribution = 0.0618782724 a.u. W(mbej) AB contribution = -0.1462798416 a.u. After 1 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0002053313 0.0093848461 8 24 T2 AA 0.0000026628 0.0040712561 9 4 25 12 T2 AB 0.0000010825-0.0042154210 5 5 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0446866 a.u. The AB contribution to the correlation energy is: -0.3035197 a.u. The total correlation energy is -0.392892890925 a.u. Convergence information after 1 iterations: Largest element of residual vector : 0.93848461E-02. Largest element of DIIS residual : 0.93848461E-02. W(mnij) AB contribution = 0.0623249867 a.u. W(abef) AB contribution = 0.0685739898 a.u. W(mbej) AB contribution = -0.1748455720 a.u. After 2 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000322092 0.0016143320 8 24 T2 AA 0.0000003378-0.0003135758 3 2 26 25 T2 AB 0.0000005301-0.0049338244 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0442895 a.u. The AB contribution to the correlation energy is: -0.3137379 a.u. The total correlation energy is -0.402316819831 a.u. Convergence information after 2 iterations: Largest element of residual vector : -0.49338244E-02. Largest element of DIIS residual : -0.49799132E-02. W(mnij) AB contribution = 0.0683738245 a.u. W(abef) AB contribution = 0.0753437632 a.u. W(mbej) AB contribution = -0.1951575490 a.u. After 3 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000262976 0.0019461230 8 24 T2 AA 0.0000002783 0.0004770610 9 4 25 12 T2 AB 0.0000001702-0.0012715466 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0437023 a.u. The AB contribution to the correlation energy is: -0.3161629 a.u. The total correlation energy is -0.403567588289 a.u. Convergence information after 3 iterations: Largest element of residual vector : 0.19461230E-02. Largest element of DIIS residual : 0.13788497E-02. W(mnij) AB contribution = 0.0709028744 a.u. W(abef) AB contribution = 0.0781316488 a.u. W(mbej) AB contribution = -0.2047533684 a.u. After 4 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000061026 0.0004491450 8 24 T2 AA 0.0000000460 0.0000694185 5 3 25 24 T2 AB 0.0000000460-0.0003132000 5 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0434395 a.u. The AB contribution to the correlation energy is: -0.3179608 a.u. The total correlation energy is -0.404839666144 a.u. Convergence information after 4 iterations: Largest element of residual vector : 0.44914495E-03. Largest element of DIIS residual : -0.25053596E-03. W(mnij) AB contribution = 0.0711701910 a.u. W(abef) AB contribution = 0.0784882770 a.u. W(mbej) AB contribution = -0.2058926623 a.u. After 5 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000035624-0.0002523101 8 25 T2 AA 0.0000000110 0.0000256779 5 4 25 24 T2 AB 0.0000000121 0.0000903652 5 4 25 24 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433900 a.u. The AB contribution to the correlation energy is: -0.3181284 a.u. The total correlation energy is -0.404908414085 a.u. Convergence information after 5 iterations: Largest element of residual vector : -0.25231005E-03. Largest element of DIIS residual : -0.19692296E-03. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01502 [ 4 14 ] 0.01034 [ 4 17 ]-0.00800 [ 3 13 ]-0.00761 [ 4 12 ]-0.00730 [ 3 18 ] 0.00730 [ 5 14 ] 0.00642 [ 3 10 ] 0.00611 [ 5 11 ] 0.00585 [ 9 24 ]-0.00583 [ 3 14 ] 0.00567 [ 2 10 ]-0.00517 [ 8 27 ] 0.00510 [ 7 25 ]-0.00495 [ 9 26 ] 0.00490 ----------------------------------------------------------------------------- Norm of T1AA vector ( 130 symmetry allowed elements): 0.0353360166. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05922 [ 3 3 25 25]-0.03876 [ 4 3 25 25]-0.03506 [ 3 4 25 25]-0.03506 [ 4 4 25 24] 0.03256 [ 4 4 24 25] 0.03256 [ 5 5 25 25]-0.03001 [ 5 5 27 27]-0.02439 [ 5 4 25 25]-0.02409 [ 4 5 25 25]-0.02409 [ 5 5 24 24]-0.02208 [ 4 4 24 24]-0.02199 [ 9 9 12 12]-0.02171 [ 5 4 24 25] 0.02030 [ 4 5 25 24] 0.02030 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.3135549705. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0712162121 a.u. W(abef) AB contribution = 0.0785581550 a.u. W(mbej) AB contribution = -0.2061006634 a.u. After 6 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000013158-0.0000945473 8 25 T2 AA 0.0000000044-0.0000071453 4 3 25 24 T2 AB 0.0000000046 0.0000358073 3 3 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433827 a.u. The AB contribution to the correlation energy is: -0.3181547 a.u. The total correlation energy is -0.404920189635 a.u. Convergence information after 6 iterations: Largest element of residual vector : -0.94547275E-04. Largest element of DIIS residual : -0.56135490E-04. W(mnij) AB contribution = 0.0711932232 a.u. W(abef) AB contribution = 0.0785362313 a.u. W(mbej) AB contribution = -0.2060255143 a.u. After 7 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000006278-0.0000486082 9 24 T2 AA 0.0000000022-0.0000045061 4 3 25 24 T2 AB 0.0000000016 0.0000126755 3 3 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433866 a.u. The AB contribution to the correlation energy is: -0.3181449 a.u. The total correlation energy is -0.404917997518 a.u. Convergence information after 7 iterations: Largest element of residual vector : -0.48608165E-04. Largest element of DIIS residual : 0.30475415E-04. W(mnij) AB contribution = 0.0711953416 a.u. W(abef) AB contribution = 0.0785385795 a.u. W(mbej) AB contribution = -0.2060285085 a.u. After 8 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000002528 0.0000238726 9 25 T2 AA 0.0000000007-0.0000018086 4 3 25 24 T2 AB 0.0000000007 0.0000047394 4 3 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433875 a.u. The AB contribution to the correlation energy is: -0.3181434 a.u. The total correlation energy is -0.404918352744 a.u. Convergence information after 8 iterations: Largest element of residual vector : 0.23872647E-04. Largest element of DIIS residual : 0.18492231E-04. W(mnij) AB contribution = 0.0711934334 a.u. W(abef) AB contribution = 0.0785357404 a.u. W(mbej) AB contribution = -0.2060200558 a.u. After 9 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000001365 0.0000127685 9 25 T2 AA 0.0000000003-0.0000004730 4 3 25 24 T2 AB 0.0000000003-0.0000034354 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433880 a.u. The AB contribution to the correlation energy is: -0.3181428 a.u. The total correlation energy is -0.404918832042 a.u. Convergence information after 9 iterations: Largest element of residual vector : 0.12768463E-04. Largest element of DIIS residual : 0.83878303E-05. W(mnij) AB contribution = 0.0711944576 a.u. W(abef) AB contribution = 0.0785368651 a.u. W(mbej) AB contribution = -0.2060233008 a.u. After 10 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000727 0.0000071236 9 25 T2 AA 0.0000000002 0.0000003637 5 3 25 24 T2 AB 0.0000000002-0.0000016184 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433879 a.u. The AB contribution to the correlation energy is: -0.3181430 a.u. The total correlation energy is -0.404918871981 a.u. Convergence information after 10 iterations: Largest element of residual vector : 0.71235887E-05. Largest element of DIIS residual : 0.28531237E-05. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01520 [ 4 14 ] 0.01034 [ 4 17 ]-0.00800 [ 3 13 ]-0.00760 [ 3 18 ] 0.00730 [ 4 12 ]-0.00730 [ 5 14 ] 0.00642 [ 9 24 ]-0.00614 [ 3 10 ] 0.00611 [ 5 11 ] 0.00586 [ 3 14 ] 0.00567 [ 2 10 ]-0.00515 [ 8 27 ] 0.00513 [ 7 25 ]-0.00497 [ 9 26 ] 0.00493 ----------------------------------------------------------------------------- Norm of T1AA vector ( 130 symmetry allowed elements): 0.0355046509. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05921 [ 3 3 25 25]-0.03867 [ 4 3 25 25]-0.03503 [ 3 4 25 25]-0.03503 [ 4 4 25 24] 0.03256 [ 4 4 24 25] 0.03256 [ 5 5 25 25]-0.03003 [ 5 5 27 27]-0.02439 [ 5 4 25 25]-0.02415 [ 4 5 25 25]-0.02415 [ 5 5 24 24]-0.02209 [ 4 4 24 24]-0.02199 [ 9 9 12 12]-0.02170 [ 5 4 24 25] 0.02034 [ 4 5 25 24] 0.02034 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.3135123980. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0711943392 a.u. W(abef) AB contribution = 0.0785367046 a.u. W(mbej) AB contribution = -0.2060229356 a.u. After 11 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000237 0.0000017459 9 25 T2 AA 0.0000000001 0.0000002203 5 3 25 24 T2 AB 0.0000000001-0.0000008975 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433879 a.u. The AB contribution to the correlation energy is: -0.3181432 a.u. The total correlation energy is -0.404918994189 a.u. Convergence information after 11 iterations: Largest element of residual vector : 0.17459214E-05. Largest element of DIIS residual : 0.80037079E-06. W(mnij) AB contribution = 0.0711944328 a.u. W(abef) AB contribution = 0.0785369058 a.u. W(mbej) AB contribution = -0.2060235319 a.u. After 12 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000070 0.0000005646 9 25 T2 AA 0.0000000000 0.0000000738 5 3 25 24 T2 AB 0.0000000000 0.0000001633 4 5 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433879 a.u. The AB contribution to the correlation energy is: -0.3181432 a.u. The total correlation energy is -0.404918965130 a.u. Convergence information after 12 iterations: Largest element of residual vector : 0.56455369E-06. Largest element of DIIS residual : -0.29211205E-06. W(mnij) AB contribution = 0.0711943912 a.u. W(abef) AB contribution = 0.0785368613 a.u. W(mbej) AB contribution = -0.2060234008 a.u. After 13 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000019-0.0000001291 4 10 T2 AA 0.0000000000-0.0000000210 9 4 25 12 T2 AB 0.0000000000-0.0000000941 5 5 24 24 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433879 a.u. The AB contribution to the correlation energy is: -0.3181432 a.u. The total correlation energy is -0.404918959454 a.u. Convergence information after 13 iterations: Largest element of residual vector : -0.12905175E-06. Largest element of DIIS residual : -0.83886456E-07. W(mnij) AB contribution = 0.0711943712 a.u. W(abef) AB contribution = 0.0785368392 a.u. W(mbej) AB contribution = -0.2060233259 a.u. After 14 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000010 0.0000000652 9 25 T2 AA 0.0000000000-0.0000000087 9 4 25 12 T2 AB 0.0000000000 0.0000000288 5 5 25 24 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433879 a.u. The AB contribution to the correlation energy is: -0.3181432 a.u. The total correlation energy is -0.404918953869 a.u. Convergence information after 14 iterations: Largest element of residual vector : 0.65182995E-07. Largest element of DIIS residual : 0.24559681E-07. W(mnij) AB contribution = 0.0711943622 a.u. W(abef) AB contribution = 0.0785368263 a.u. W(mbej) AB contribution = -0.2060232843 a.u. After 15 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000003 0.0000000214 9 25 T2 AA 0.0000000000 0.0000000016 8 4 25 10 T2 AB 0.0000000000-0.0000000081 5 5 24 24 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433879 a.u. The AB contribution to the correlation energy is: -0.3181432 a.u. The total correlation energy is -0.404918953267 a.u. Convergence information after 15 iterations: Largest element of residual vector : 0.21386836E-07. Largest element of DIIS residual : 0.16328034E-07. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01520 [ 4 14 ] 0.01034 [ 4 17 ]-0.00800 [ 3 13 ]-0.00760 [ 3 18 ] 0.00730 [ 4 12 ]-0.00730 [ 5 14 ] 0.00642 [ 9 24 ]-0.00615 [ 3 10 ] 0.00611 [ 5 11 ] 0.00586 [ 3 14 ] 0.00567 [ 2 10 ]-0.00515 [ 8 27 ] 0.00513 [ 7 25 ]-0.00497 [ 9 26 ] 0.00493 ----------------------------------------------------------------------------- Norm of T1AA vector ( 130 symmetry allowed elements): 0.0355044766. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05921 [ 3 3 25 25]-0.03867 [ 4 3 25 25]-0.03503 [ 3 4 25 25]-0.03503 [ 4 4 25 24] 0.03256 [ 4 4 24 25] 0.03256 [ 5 5 25 25]-0.03002 [ 5 5 27 27]-0.02439 [ 5 4 25 25]-0.02414 [ 4 5 25 25]-0.02414 [ 5 5 24 24]-0.02209 [ 4 4 24 24]-0.02199 [ 9 9 12 12]-0.02170 [ 5 4 24 25] 0.02034 [ 4 5 25 24] 0.02034 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.3135127295. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0711943620 a.u. W(abef) AB contribution = 0.0785368251 a.u. W(mbej) AB contribution = -0.2060232808 a.u. After 16 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000001 0.0000000095 9 25 T2 AA 0.0000000000-0.0000000008 5 4 25 24 T2 AB 0.0000000000-0.0000000030 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433879 a.u. The AB contribution to the correlation energy is: -0.3181432 a.u. The total correlation energy is -0.404918954263 a.u. Convergence information after 16 iterations: Largest element of residual vector : 0.94756615E-08. Largest element of DIIS residual : 0.67358911E-08. W(mnij) AB contribution = 0.0711943635 a.u. W(abef) AB contribution = 0.0785368271 a.u. W(mbej) AB contribution = -0.2060232868 a.u. After 17 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000001 0.0000000062 9 25 T2 AA 0.0000000000-0.0000000004 5 3 27 25 T2 AB 0.0000000000-0.0000000015 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433879 a.u. The AB contribution to the correlation energy is: -0.3181432 a.u. The total correlation energy is -0.404918954627 a.u. Convergence information after 17 iterations: Largest element of residual vector : 0.62416295E-08. Largest element of DIIS residual : 0.38611876E-08. W(mnij) AB contribution = 0.0711943643 a.u. W(abef) AB contribution = 0.0785368280 a.u. W(mbej) AB contribution = -0.2060232897 a.u. After 18 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000023 9 25 T2 AA 0.0000000000 0.0000000001 9 5 25 12 T2 AB 0.0000000000-0.0000000012 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433879 a.u. The AB contribution to the correlation energy is: -0.3181432 a.u. The total correlation energy is -0.404918955101 a.u. Convergence information after 18 iterations: Largest element of residual vector : 0.23184176E-08. Largest element of DIIS residual : 0.14334609E-08. W(mnij) AB contribution = 0.0711943647 a.u. W(abef) AB contribution = 0.0785368285 a.u. W(mbej) AB contribution = -0.2060232912 a.u. After 19 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000013 9 25 T2 AA 0.0000000000 0.0000000000 9 5 25 12 T2 AB 0.0000000000-0.0000000003 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433879 a.u. The AB contribution to the correlation energy is: -0.3181432 a.u. The total correlation energy is -0.404918955181 a.u. Convergence information after 19 iterations: Largest element of residual vector : 0.12789800E-08. Largest element of DIIS residual : 0.70437172E-09. W(mnij) AB contribution = 0.0711943647 a.u. W(abef) AB contribution = 0.0785368285 a.u. W(mbej) AB contribution = -0.2060232914 a.u. After 20 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000005 9 25 T2 AA 0.0000000000 0.0000000000 9 4 25 12 T2 AB 0.0000000000 0.0000000001 5 5 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433879 a.u. The AB contribution to the correlation energy is: -0.3181432 a.u. The total correlation energy is -0.404918955212 a.u. Convergence information after 20 iterations: Largest element of residual vector : 0.46979045E-09. Largest element of DIIS residual : -0.32240639E-09. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01520 [ 4 14 ] 0.01034 [ 4 17 ]-0.00800 [ 3 13 ]-0.00760 [ 3 18 ] 0.00730 [ 4 12 ]-0.00730 [ 5 14 ] 0.00642 [ 9 24 ]-0.00615 [ 3 10 ] 0.00611 [ 5 11 ] 0.00586 [ 3 14 ] 0.00567 [ 2 10 ]-0.00515 [ 8 27 ] 0.00513 [ 7 25 ]-0.00497 [ 9 26 ] 0.00493 ----------------------------------------------------------------------------- Norm of T1AA vector ( 130 symmetry allowed elements): 0.0355044892. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05921 [ 3 3 25 25]-0.03867 [ 4 3 25 25]-0.03503 [ 3 4 25 25]-0.03503 [ 4 4 25 24] 0.03256 [ 4 4 24 25] 0.03256 [ 5 5 25 25]-0.03002 [ 5 5 27 27]-0.02439 [ 5 4 25 25]-0.02414 [ 4 5 25 25]-0.02414 [ 5 5 24 24]-0.02209 [ 4 4 24 24]-0.02199 [ 9 9 12 12]-0.02170 [ 5 4 24 25] 0.02034 [ 4 5 25 24] 0.02034 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.3135127369. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0711943647 a.u. W(abef) AB contribution = 0.0785368285 a.u. W(mbej) AB contribution = -0.2060232913 a.u. After 21 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000002 9 25 T2 AA 0.0000000000 0.0000000000 4 3 25 24 T2 AB 0.0000000000 0.0000000001 5 5 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433879 a.u. The AB contribution to the correlation energy is: -0.3181432 a.u. The total correlation energy is -0.404918955197 a.u. Convergence information after 21 iterations: Largest element of residual vector : 0.20062190E-09. Largest element of DIIS residual : -0.75386619E-10. W(mnij) AB contribution = 0.0711943646 a.u. W(abef) AB contribution = 0.0785368284 a.u. W(mbej) AB contribution = -0.2060232911 a.u. After 22 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000-0.0000000001 9 24 T2 AA 0.0000000000 0.0000000000 4 3 25 24 T2 AB 0.0000000000 0.0000000000 5 5 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433879 a.u. The AB contribution to the correlation energy is: -0.3181432 a.u. The total correlation energy is -0.404918955183 a.u. Convergence information after 22 iterations: Largest element of residual vector : -0.51791547E-10. Largest element of DIIS residual : -0.24026001E-10. Amplitude equations converged in 22iterations. The AA contribution to the correlation energy is: -0.0433879 a.u. The AB contribution to the correlation energy is: -0.3181432 a.u. The total correlation energy is -0.404918955178 a.u. The CC iterations have converged. Summary of iterative solution of CC equations ----------------------------------------------------------- Correlation Total Iteration Energy Energy ----------------------------------------------------------- 0 -0.391301217756 -151.174905566659 DIIS 1 -0.392892890925 -151.176497239828 DIIS 2 -0.402316819831 -151.185921168734 DIIS 3 -0.403567588289 -151.187171937191 DIIS 4 -0.404839666144 -151.188444015047 DIIS 5 -0.404908414085 -151.188512762987 DIIS 6 -0.404920189635 -151.188524538538 DIIS 7 -0.404917997518 -151.188522346421 DIIS 8 -0.404918352744 -151.188522701647 DIIS 9 -0.404918832042 -151.188523180945 DIIS 10 -0.404918871981 -151.188523220884 DIIS 11 -0.404918994189 -151.188523343092 DIIS 12 -0.404918965130 -151.188523314032 DIIS 13 -0.404918959454 -151.188523308357 DIIS 14 -0.404918953869 -151.188523302771 DIIS 15 -0.404918953267 -151.188523302169 DIIS 16 -0.404918954263 -151.188523303166 DIIS 17 -0.404918954627 -151.188523303530 DIIS 18 -0.404918955101 -151.188523304003 DIIS 19 -0.404918955181 -151.188523304084 DIIS 20 -0.404918955212 -151.188523304115 DIIS 21 -0.404918955197 -151.188523304100 DIIS 22 -0.404918955178 -151.188523304081 DIIS ----------------------------------------------------------- A miracle has come to pass. The CC iterations have converged. @CHECKOUT-I, Total execution time : 2.8700 seconds. in runit xvcc 0 GETMEM: Allocated 152 MB of memory in. there are 1 more gradients @CHECKOUT-I, Total execution time : 0.0000 seconds. in runit xsymcor 0 1 O 8 15.99491 2 O 8 15.99491 3 H 1 1.00783 4 H 1 1.00783 Rotational constants (in cm-1): 0.8513561975 0.8840921427 9.9876860250 Rotational constants (in MHz): 25523.0202833615 26504.4193680067 299423.3362641160 ******************************************************************************** The full molecular point group is C2 . The largest Abelian subgroup of the full molecular point group is C2 . The computational point group is C2 . ******************************************************************************** There are 38 basis functions. @GEOPT-W, Archive file not created for single-point calculation. in runit xjoda 0 One- and two-electron integrals over symmetry-adapted AOs are calculated. Spherical harmonics are used. Integrals less than 0.10E-13 are neglected. Nuclear repulsion energy : 36.7833154101 a.u. required memory for a1 array 4027556 words required memory for a2 array 2092120 words GETMEM: Allocated 30 MB of memory in. @MOLECU-I, One electron integrals required 0.01000 seconds. @TWOEL-I, 31002 integrals of symmetry type I I I I @TWOEL-I, 55925 integrals of symmetry type I J I J @TWOEL-I, 30812 integrals of symmetry type I I J J @TWOEL-I, Total number of 2-e integrals 117739. @MOLECU-I, Two electron integrals required 0.34000 seconds. @CHECKOUT-I, Total execution time : 0.3500 seconds. in runit xvmol 0 GETMEM: Allocated 152 MB of memory in. @CHECKOUT-I, Total execution time : 0.0100 seconds. in runit xvmol2ja 0 There are 38 functions in the AO basis. There are 2 irreducible representations. Irrep # of functions 1 19 2 19 Parameters for SCF calculation: SCF reference function: RHF Maximum number of iterations: 150 Full symmetry point group: C2 Computational point group: C2 Initial density matrix: MOREAD SCF convergence tolerance: 10**(-10) DIIS convergence acceleration: ON Latest start for DIIS: 8 DIIS order: 6 Memory information: 122531 words required. Fock matrices are constructed from AO integral file. GETMEM: Allocated 0 MB of memory in. Initialization and symmetry analysis required 0.000 seconds. @INITGES-I, Occupancies from core Hamiltonian: Alpha population by irrep: 5 4 Beta population by irrep: 5 4 -------------------------------------------------------------------- Iteration Total Energy Largest Density Difference -------------------------------------------------------------------- processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 0 36.7833154101 0.0000000000D+00 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 1 -139.4533738936 0.4618903470D+01 largest error matrix element: -0.1880063180D+01 norm of error vector: 0.7744159385D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 2 -142.7158866553 0.4337287863D+01 largest error matrix element: -0.1474206701D+01 norm of error vector: 0.6998035363D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 3 -148.1479199840 0.4219519029D+01 largest error matrix element: -0.1128264432D+01 norm of error vector: 0.4957747226D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 4 -149.9636345024 0.1628482736D+01 largest error matrix element: -0.7129537842D+00 norm of error vector: 0.2947728404D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 5 -150.5854774285 0.6891934828D+00 largest error matrix element: 0.3542067439D+00 norm of error vector: 0.1492478754D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 6 -150.7370950249 0.4266651374D+00 largest error matrix element: 0.1906841880D+00 norm of error vector: 0.7221001500D+00 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 7 -150.7731168172 0.1777082854D+00 largest error matrix element: -0.8508217961D-01 norm of error vector: 0.3452845394D+00 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 8 -150.7835788512 0.6637428556D-01 largest error matrix element: -0.8044392193D-03 norm of error vector: 0.4300692846D-02 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 9 -150.7835859984 0.1009253153D-02 largest error matrix element: 0.4570841261D-03 norm of error vector: 0.1470134249D-02 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 10 -150.7835870611 0.6652789310D-03 largest error matrix element: -0.1887677077D-03 norm of error vector: 0.4261108642D-03 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 11 -150.7835871626 0.2926381143D-03 largest error matrix element: -0.7488717485D-04 norm of error vector: 0.1603932486D-03 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 12 -150.7835871808 0.1569582583D-03 largest error matrix element: -0.1544970334D-04 norm of error vector: 0.4348271054D-04 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 13 -150.7835871820 0.3384681543D-04 largest error matrix element: -0.2737258097D-05 norm of error vector: 0.8599000284D-05 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 14 -150.7835871820 0.6720465941D-05 largest error matrix element: 0.4248056400D-06 norm of error vector: 0.1912443538D-05 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 15 -150.7835871820 0.4831173115D-06 largest error matrix element: 0.9009118338D-07 norm of error vector: 0.5370736645D-06 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 16 -150.7835871820 0.1845854749D-06 largest error matrix element: 0.1996510451D-07 norm of error vector: 0.8749972357D-07 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 17 -150.7835871820 0.2136933003D-07 largest error matrix element: -0.6055853037D-08 norm of error vector: 0.2974161193D-07 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 18 -150.7835871820 0.6429986210D-08 largest error matrix element: -0.2327709697D-08 norm of error vector: 0.9466114649D-08 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 19 -150.7835871820 0.3429609902D-08 largest error matrix element: -0.8506764999D-09 norm of error vector: 0.2232653015D-08 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 20 -150.7835871820 0.1305735492D-08 largest error matrix element: 0.3231834707D-09 norm of error vector: 0.7128988514D-09 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 21 -150.7835871820 0.4759568503D-09 largest error matrix element: -0.1382832018D-09 norm of error vector: 0.3109157480D-09 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 22 -150.7835871820 0.2673694599D-09 largest error matrix element: 0.3519250161D-10 norm of error vector: 0.9886496174D-10 current occupation vector 5 4 5 4 SCF has converged. processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. E(SCF)= -150.7835871820 0.7872832247D-10 Eigenvector printing suppressed. @PUTMOS-I, Writing converged MOs to NEWMOS. @PUTMOS-I, Symmetry 1 Full 4 Partial 3 @PUTMOS-I, Symmetry 2 Full 4 Partial 3 @PUTMOS-I, NEWMOS already exists and will be deleted. @PRJDEN-I, Analyzing reference function density. Trace of projected alpha density matrix = 1.000000000 Alpha part of wavefunction is symmetric. ORBITAL EIGENVALUES (ALPHA) (1H = 27.2116089 eV) MO # E(hartree) E(eV) FULLSYM COMPSYM ---- -------------------- -------------------- ------- --------- 1 1 -20.6243122599 -561.2207187739 A A (1) 2 20 -20.6240245480 -561.2128896697 B B (2) 3 2 -1.4677845541 -39.9407792156 A A (1) 4 21 -1.2066561189 -32.8350543685 B B (2) 5 22 -0.7035741745 -19.1453852604 B B (2) 6 3 -0.6994289821 -19.0325879057 A A (1) 7 4 -0.5989048031 -16.2971632630 A A (1) 8 5 -0.5120238881 -13.9329937844 A A (1) 9 23 -0.4749660266 -12.9245897515 B B (2) +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 10 6 0.1873635454 5.0984635158 A A (1) 11 24 0.1919197045 5.2224439352 B B (2) 12 25 0.3029959509 8.2450073099 B B (2) 13 26 0.8174764705 22.2448499897 B B (2) 14 7 0.8193789307 22.2966189921 A A (1) 15 27 1.1182975711 30.4306761243 B B (2) 16 8 1.1399283588 31.0192846581 A A (1) 17 9 1.1532115457 31.3807415445 A A (1) 18 28 1.2141357515 33.0385872050 B B (2) 19 29 1.2814233152 34.8695900705 B B (2) 20 10 1.3427850967 36.5393428695 A A (1) 21 30 1.4626139408 39.8000785095 B B (2) 22 11 1.5111914580 41.1219509091 A A (1) 23 31 1.6416450656 44.6718034549 B B (2) 24 12 1.6763038055 45.6149235305 A A (1) 25 13 1.9514049824 53.1008691607 A A (1) 26 32 2.0073762909 54.6239385167 B B (2) 27 14 2.4177965234 65.7921333638 A A (1) 28 33 2.4248366033 65.9837052634 B B (2) 29 15 2.7415667809 74.6024429776 A A (1) 30 16 2.7659356056 75.2655579044 A A (1) 31 34 2.8972212344 78.8380510900 B B (2) 32 17 3.2461578972 88.3331790820 A A (1) 33 35 3.2851557795 89.3943742047 B B (2) 34 36 3.4331044929 93.4202967276 B B (2) 35 18 3.5348471228 96.1888773808 A A (1) 36 37 3.8921723623 105.9122720435 B B (2) 37 19 3.9351363786 107.0813920502 A A (1) 38 38 4.2342189350 115.2199096001 B B (2) VSCF finished. @CHECKOUT-I, Total execution time : 0.1600 seconds. in runit xvscf 0 GETMEM: Allocated 152 MB of memory in. Full RHF integral transformation Transformation of IIII integrals : 1 pass through the AO integral file was required. 31002 AO integrals were read. 36290 MO integrals were written to HF2. Transformation of IIJJ integrals : 1 pass through the AO integral file was required. 30812 AO integrals were read. 36100 MO integrals were written to HF2. Transformation of IJIJ integrals : 1 pass through the AO integral file was required. 55925 AO integrals were read. 65341 MO integrals were written to HF2. Summary of active molecular orbitals: ------------------------------------------------------------------------ Index Eigenvalue Symmetry Index Eigenvalue Symmetry ------------------------------------------------------------------------ 1 -20.6243123 1 20 2.7659356 1 2 -1.4677846 1 21 3.2461579 1 3 -0.6994290 1 22 3.5348471 1 4 -0.5989048 1 23 3.9351364 1 5 -0.5120239 1 24 0.1919197 2 6 -20.6240245 2 25 0.3029960 2 7 -1.2066561 2 26 0.8174765 2 8 -0.7035742 2 27 1.1182976 2 9 -0.4749660 2 28 1.2141358 2 10 0.1873635 1 29 1.2814233 2 11 0.8193789 1 30 1.4626139 2 12 1.1399284 1 31 1.6416451 2 13 1.1532115 1 32 2.0073763 2 14 1.3427851 1 33 2.4248366 2 15 1.5111915 1 34 2.8972212 2 16 1.6763038 1 35 3.2851558 2 17 1.9514050 1 36 3.4331045 2 18 2.4177965 1 37 3.8921724 2 19 2.7415668 1 38 4.2342189 2 ------------------------------------------------------------------------ @CHECKOUT-I, Total execution time : 0.1300 seconds. in runit xvtran 0 GETMEM: Allocated 152 MB of memory in. Processing integrals for CCSD calculation. @GMOIAA-I, Processing MO integrals for spin case AA. @GMOIAA-I, Generation of integral list completed. TYPE NUMBER ---- -------- PPPP 47580 PPPH 56760 PPHH 17161 PHPH 9825 PHHH 5870 HHHH 535 TOTAL 137731 compressed abcd list will be used compressed abcd list will be used @FORMT2-I, Second-order MBPT correlation energies: ---------------------------------------------- E(SCF) = -150.783587182022 a.u. E2(AA) = -0.050041203978 a.u. E2(AB) = -0.291236961760 a.u. E2(TOT) = -0.391319369716 a.u. Total MBPT(2) energy = -151.174906551738 a.u. ---------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.04728 [ 3 3 25 25]-0.03410 [ 4 3 25 25]-0.02887 [ 3 4 25 25]-0.02887 [ 4 4 25 24] 0.02516 [ 4 4 24 25] 0.02516 [ 5 5 27 27]-0.02329 [ 9 9 12 12]-0.02122 [ 5 5 25 25]-0.02095 [ 5 4 27 25] 0.02074 [ 4 5 25 27] 0.02074 [ 9 4 12 25] 0.01878 [ 4 9 25 12] 0.01878 [ 9 3 12 25] 0.01768 [ 3 9 25 12] 0.01768 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.2794142779. ----------------------------------------------------------------------------- @CHECKOUT-I, Total execution time : 0.0400 seconds. in runit xintprc 0 GETMEM: Allocated 152 MB of memory in. CCSD energy will be calculated. Correlation energies computed from initial T amplitudes: Initial T amplitudes: Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.04728 [ 3 3 25 25]-0.03410 [ 4 3 25 25]-0.02887 [ 3 4 25 25]-0.02887 [ 4 4 25 24] 0.02516 [ 4 4 24 25] 0.02516 [ 5 5 27 27]-0.02329 [ 9 9 12 12]-0.02122 [ 5 5 25 25]-0.02095 [ 5 4 27 25] 0.02074 [ 4 5 25 27] 0.02074 [ 9 4 12 25] 0.01878 [ 4 9 25 12] 0.01878 [ 9 3 12 25] 0.01768 [ 3 9 25 12] 0.01768 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.2794142779. ----------------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0500412 a.u. The AB contribution to the correlation energy is: -0.2912370 a.u. The total correlation energy is -0.391319369716 a.u. W(mnij) AB contribution = 0.0557078589 a.u. W(abef) AB contribution = 0.0618859649 a.u. W(mbej) AB contribution = -0.1462946198 a.u. After 1 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0002053702 0.0093866434 8 24 T2 AA 0.0000026634 0.0040794503 9 4 25 12 T2 AB 0.0000010827-0.0042149605 5 5 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0446871 a.u. The AB contribution to the correlation energy is: -0.3035328 a.u. The total correlation energy is -0.392907059314 a.u. Convergence information after 1 iterations: Largest element of residual vector : 0.93866434E-02. Largest element of DIIS residual : 0.93866434E-02. W(mnij) AB contribution = 0.0623305901 a.u. W(abef) AB contribution = 0.0685820160 a.u. W(mbej) AB contribution = -0.1748633790 a.u. After 2 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000322194 0.0016149323 8 24 T2 AA 0.0000003379-0.0003135998 3 2 26 25 T2 AB 0.0000005302-0.0049387544 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0442900 a.u. The AB contribution to the correlation energy is: -0.3137532 a.u. The total correlation energy is -0.402333289967 a.u. Convergence information after 2 iterations: Largest element of residual vector : -0.49387544E-02. Largest element of DIIS residual : -0.49849113E-02. W(mnij) AB contribution = 0.0683808716 a.u. W(abef) AB contribution = 0.0753535199 a.u. W(mbej) AB contribution = -0.1951801627 a.u. After 3 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000263089 0.0019465374 8 24 T2 AA 0.0000002783 0.0004779552 9 4 25 12 T2 AB 0.0000001703-0.0012731992 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0437028 a.u. The AB contribution to the correlation energy is: -0.3161786 a.u. The total correlation energy is -0.403584188113 a.u. Convergence information after 3 iterations: Largest element of residual vector : 0.19465374E-02. Largest element of DIIS residual : 0.13789444E-02. W(mnij) AB contribution = 0.0709110124 a.u. W(abef) AB contribution = 0.0781426432 a.u. W(mbej) AB contribution = -0.2047800853 a.u. After 4 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000061066 0.0004492107 8 24 T2 AA 0.0000000460 0.0000694492 5 3 25 24 T2 AB 0.0000000460-0.0003132169 5 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0434398 a.u. The AB contribution to the correlation energy is: -0.3179772 a.u. The total correlation energy is -0.404856787073 a.u. Convergence information after 4 iterations: Largest element of residual vector : 0.44921071E-03. Largest element of DIIS residual : -0.25058432E-03. W(mnij) AB contribution = 0.0711784330 a.u. W(abef) AB contribution = 0.0784993906 a.u. W(mbej) AB contribution = -0.2059197656 a.u. After 5 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000035647-0.0002523654 8 25 T2 AA 0.0000000110 0.0000257041 5 4 25 24 T2 AB 0.0000000121 0.0000903719 5 4 25 24 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433903 a.u. The AB contribution to the correlation energy is: -0.3181449 a.u. The total correlation energy is -0.404925571326 a.u. Convergence information after 5 iterations: Largest element of residual vector : -0.25236536E-03. Largest element of DIIS residual : -0.19695275E-03. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01503 [ 4 14 ] 0.01034 [ 4 17 ]-0.00800 [ 3 13 ]-0.00761 [ 3 18 ] 0.00730 [ 4 12 ]-0.00729 [ 5 14 ] 0.00642 [ 3 10 ] 0.00611 [ 5 11 ] 0.00586 [ 9 24 ]-0.00584 [ 3 14 ] 0.00567 [ 2 10 ]-0.00517 [ 8 27 ] 0.00510 [ 7 25 ]-0.00495 [ 9 26 ] 0.00491 ----------------------------------------------------------------------------- Norm of T1AA vector ( 130 symmetry allowed elements): 0.0353448922. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05927 [ 3 3 25 25]-0.03876 [ 4 3 25 25]-0.03507 [ 3 4 25 25]-0.03507 [ 4 4 25 24] 0.03258 [ 4 4 24 25] 0.03258 [ 5 5 25 25]-0.03000 [ 5 5 27 27]-0.02439 [ 5 4 25 25]-0.02408 [ 4 5 25 25]-0.02408 [ 5 5 24 24]-0.02206 [ 4 4 24 24]-0.02199 [ 9 9 12 12]-0.02176 [ 5 4 24 25] 0.02029 [ 4 5 25 24] 0.02029 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.3135788151. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0712244756 a.u. W(abef) AB contribution = 0.0785692938 a.u. W(mbej) AB contribution = -0.2061278428 a.u. After 6 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000013168-0.0000945634 8 25 T2 AA 0.0000000044-0.0000071587 4 3 25 24 T2 AB 0.0000000046 0.0000358007 3 3 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433831 a.u. The AB contribution to the correlation energy is: -0.3181712 a.u. The total correlation energy is -0.404937355770 a.u. Convergence information after 6 iterations: Largest element of residual vector : -0.94563366E-04. Largest element of DIIS residual : -0.56172570E-04. W(mnij) AB contribution = 0.0712014754 a.u. W(abef) AB contribution = 0.0785473566 a.u. W(mbej) AB contribution = -0.2060526489 a.u. After 7 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000006284-0.0000486869 9 24 T2 AA 0.0000000022-0.0000045099 4 3 25 24 T2 AB 0.0000000016 0.0000126772 3 3 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433869 a.u. The AB contribution to the correlation energy is: -0.3181613 a.u. The total correlation energy is -0.404935163870 a.u. Convergence information after 7 iterations: Largest element of residual vector : -0.48686924E-04. Largest element of DIIS residual : 0.30505914E-04. W(mnij) AB contribution = 0.0712035911 a.u. W(abef) AB contribution = 0.0785497021 a.u. W(mbej) AB contribution = -0.2060556305 a.u. After 8 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000002531 0.0000239065 9 25 T2 AA 0.0000000007-0.0000018118 4 3 25 24 T2 AB 0.0000000007 0.0000047455 4 3 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433878 a.u. The AB contribution to the correlation energy is: -0.3181599 a.u. The total correlation energy is -0.404935518984 a.u. Convergence information after 8 iterations: Largest element of residual vector : 0.23906479E-04. Largest element of DIIS residual : 0.18517203E-04. W(mnij) AB contribution = 0.0712016811 a.u. W(abef) AB contribution = 0.0785468605 a.u. W(mbej) AB contribution = -0.2060471696 a.u. After 9 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000001366 0.0000127803 9 25 T2 AA 0.0000000003-0.0000004729 4 3 25 24 T2 AB 0.0000000003-0.0000034412 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433884 a.u. The AB contribution to the correlation energy is: -0.3181592 a.u. The total correlation energy is -0.404935998639 a.u. Convergence information after 9 iterations: Largest element of residual vector : 0.12780345E-04. Largest element of DIIS residual : 0.83919030E-05. W(mnij) AB contribution = 0.0712027062 a.u. W(abef) AB contribution = 0.0785479863 a.u. W(mbej) AB contribution = -0.2060504177 a.u. After 10 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000727 0.0000071290 9 25 T2 AA 0.0000000002 0.0000003642 5 3 25 24 T2 AB 0.0000000002-0.0000016199 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433883 a.u. The AB contribution to the correlation energy is: -0.3181595 a.u. The total correlation energy is -0.404936038635 a.u. Convergence information after 10 iterations: Largest element of residual vector : 0.71289678E-05. Largest element of DIIS residual : 0.28545079E-05. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01521 [ 4 14 ] 0.01034 [ 4 17 ]-0.00800 [ 3 13 ]-0.00760 [ 3 18 ] 0.00730 [ 4 12 ]-0.00729 [ 5 14 ] 0.00641 [ 9 24 ]-0.00615 [ 3 10 ] 0.00612 [ 5 11 ] 0.00586 [ 3 14 ] 0.00566 [ 2 10 ]-0.00514 [ 8 27 ] 0.00513 [ 7 25 ]-0.00497 [ 9 26 ] 0.00493 ----------------------------------------------------------------------------- Norm of T1AA vector ( 130 symmetry allowed elements): 0.0355137427. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05926 [ 3 3 25 25]-0.03866 [ 4 3 25 25]-0.03504 [ 3 4 25 25]-0.03504 [ 4 4 25 24] 0.03258 [ 4 4 24 25] 0.03258 [ 5 5 25 25]-0.03002 [ 5 5 27 27]-0.02438 [ 5 4 25 25]-0.02414 [ 4 5 25 25]-0.02414 [ 5 5 24 24]-0.02208 [ 4 4 24 24]-0.02199 [ 9 9 12 12]-0.02176 [ 5 4 24 25] 0.02034 [ 4 5 25 24] 0.02034 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.3135362119. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0712025878 a.u. W(abef) AB contribution = 0.0785478258 a.u. W(mbej) AB contribution = -0.2060500527 a.u. After 11 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000237 0.0000017462 9 25 T2 AA 0.0000000001 0.0000002205 5 3 25 24 T2 AB 0.0000000001-0.0000008985 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433883 a.u. The AB contribution to the correlation energy is: -0.3181596 a.u. The total correlation energy is -0.404936161025 a.u. Convergence information after 11 iterations: Largest element of residual vector : 0.17462316E-05. Largest element of DIIS residual : 0.80131970E-06. W(mnij) AB contribution = 0.0712026817 a.u. W(abef) AB contribution = 0.0785480274 a.u. W(mbej) AB contribution = -0.2060506503 a.u. After 12 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000070 0.0000005650 9 25 T2 AA 0.0000000000 0.0000000739 5 3 25 24 T2 AB 0.0000000000 0.0000001635 5 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433882 a.u. The AB contribution to the correlation energy is: -0.3181597 a.u. The total correlation energy is -0.404936131973 a.u. Convergence information after 12 iterations: Largest element of residual vector : 0.56496581E-06. Largest element of DIIS residual : -0.29234158E-06. W(mnij) AB contribution = 0.0712026401 a.u. W(abef) AB contribution = 0.0785479829 a.u. W(mbej) AB contribution = -0.2060505193 a.u. After 13 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000019-0.0000001294 4 10 T2 AA 0.0000000000-0.0000000210 9 4 25 12 T2 AB 0.0000000000-0.0000000941 5 5 24 24 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433882 a.u. The AB contribution to the correlation energy is: -0.3181597 a.u. The total correlation energy is -0.404936126324 a.u. Convergence information after 13 iterations: Largest element of residual vector : -0.12939057E-06. Largest element of DIIS residual : -0.83925599E-07. W(mnij) AB contribution = 0.0712026202 a.u. W(abef) AB contribution = 0.0785479609 a.u. W(mbej) AB contribution = -0.2060504445 a.u. After 14 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000010 0.0000000653 9 25 T2 AA 0.0000000000-0.0000000087 9 4 25 12 T2 AB 0.0000000000 0.0000000288 5 5 25 24 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433882 a.u. The AB contribution to the correlation energy is: -0.3181597 a.u. The total correlation energy is -0.404936120742 a.u. Convergence information after 14 iterations: Largest element of residual vector : 0.65302723E-07. Largest element of DIIS residual : 0.24585175E-07. W(mnij) AB contribution = 0.0712026112 a.u. W(abef) AB contribution = 0.0785479479 a.u. W(mbej) AB contribution = -0.2060504029 a.u. After 15 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000003 0.0000000214 9 25 T2 AA 0.0000000000 0.0000000016 8 4 25 10 T2 AB 0.0000000000-0.0000000081 5 5 24 24 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433882 a.u. The AB contribution to the correlation energy is: -0.3181597 a.u. The total correlation energy is -0.404936120143 a.u. Convergence information after 15 iterations: Largest element of residual vector : 0.21438128E-07. Largest element of DIIS residual : 0.16366483E-07. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01520 [ 4 14 ] 0.01034 [ 4 17 ]-0.00800 [ 3 13 ]-0.00760 [ 3 18 ] 0.00730 [ 4 12 ]-0.00729 [ 5 14 ] 0.00641 [ 9 24 ]-0.00616 [ 3 10 ] 0.00612 [ 5 11 ] 0.00586 [ 3 14 ] 0.00566 [ 2 10 ]-0.00514 [ 8 27 ] 0.00513 [ 7 25 ]-0.00497 [ 9 26 ] 0.00493 ----------------------------------------------------------------------------- Norm of T1AA vector ( 130 symmetry allowed elements): 0.0355135680. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05927 [ 3 3 25 25]-0.03866 [ 4 3 25 25]-0.03504 [ 3 4 25 25]-0.03504 [ 4 4 25 24] 0.03258 [ 4 4 24 25] 0.03258 [ 5 5 25 25]-0.03001 [ 5 5 27 27]-0.02438 [ 5 4 25 25]-0.02414 [ 4 5 25 25]-0.02414 [ 5 5 24 24]-0.02208 [ 4 4 24 24]-0.02199 [ 9 9 12 12]-0.02176 [ 5 4 24 25] 0.02034 [ 4 5 25 24] 0.02034 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.3135365445. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0712026109 a.u. W(abef) AB contribution = 0.0785479467 a.u. W(mbej) AB contribution = -0.2060503993 a.u. After 16 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000001 0.0000000095 9 25 T2 AA 0.0000000000-0.0000000008 5 4 25 24 T2 AB 0.0000000000-0.0000000030 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433882 a.u. The AB contribution to the correlation energy is: -0.3181597 a.u. The total correlation energy is -0.404936121141 a.u. Convergence information after 16 iterations: Largest element of residual vector : 0.94910920E-08. Largest element of DIIS residual : 0.67490448E-08. W(mnij) AB contribution = 0.0712026125 a.u. W(abef) AB contribution = 0.0785479488 a.u. W(mbej) AB contribution = -0.2060504053 a.u. After 17 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000001 0.0000000063 9 25 T2 AA 0.0000000000-0.0000000004 5 3 27 25 T2 AB 0.0000000000-0.0000000015 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433882 a.u. The AB contribution to the correlation energy is: -0.3181597 a.u. The total correlation energy is -0.404936121505 a.u. Convergence information after 17 iterations: Largest element of residual vector : 0.62540038E-08. Largest element of DIIS residual : 0.38669764E-08. W(mnij) AB contribution = 0.0712026133 a.u. W(abef) AB contribution = 0.0785479497 a.u. W(mbej) AB contribution = -0.2060504083 a.u. After 18 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000023 9 25 T2 AA 0.0000000000 0.0000000001 9 5 25 12 T2 AB 0.0000000000-0.0000000012 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433882 a.u. The AB contribution to the correlation energy is: -0.3181597 a.u. The total correlation energy is -0.404936121980 a.u. Convergence information after 18 iterations: Largest element of residual vector : 0.23213955E-08. Largest element of DIIS residual : 0.14356629E-08. W(mnij) AB contribution = 0.0712026136 a.u. W(abef) AB contribution = 0.0785479501 a.u. W(mbej) AB contribution = -0.2060504098 a.u. After 19 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000013 9 25 T2 AA 0.0000000000 0.0000000000 9 5 25 12 T2 AB 0.0000000000-0.0000000003 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433882 a.u. The AB contribution to the correlation energy is: -0.3181597 a.u. The total correlation energy is -0.404936122060 a.u. Convergence information after 19 iterations: Largest element of residual vector : 0.12801991E-08. Largest element of DIIS residual : 0.70425686E-09. W(mnij) AB contribution = 0.0712026137 a.u. W(abef) AB contribution = 0.0785479502 a.u. W(mbej) AB contribution = -0.2060504100 a.u. After 20 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000005 9 25 T2 AA 0.0000000000 0.0000000000 9 4 25 12 T2 AB 0.0000000000 0.0000000001 5 5 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433882 a.u. The AB contribution to the correlation energy is: -0.3181597 a.u. The total correlation energy is -0.404936122091 a.u. Convergence information after 20 iterations: Largest element of residual vector : 0.46999963E-09. Largest element of DIIS residual : -0.32244248E-09. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01520 [ 4 14 ] 0.01034 [ 4 17 ]-0.00800 [ 3 13 ]-0.00760 [ 3 18 ] 0.00730 [ 4 12 ]-0.00729 [ 5 14 ] 0.00641 [ 9 24 ]-0.00616 [ 3 10 ] 0.00612 [ 5 11 ] 0.00586 [ 3 14 ] 0.00566 [ 2 10 ]-0.00514 [ 8 27 ] 0.00513 [ 7 25 ]-0.00497 [ 9 26 ] 0.00493 ----------------------------------------------------------------------------- Norm of T1AA vector ( 130 symmetry allowed elements): 0.0355135806. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05927 [ 3 3 25 25]-0.03866 [ 4 3 25 25]-0.03504 [ 3 4 25 25]-0.03504 [ 4 4 25 24] 0.03258 [ 4 4 24 25] 0.03258 [ 5 5 25 25]-0.03001 [ 5 5 27 27]-0.02438 [ 5 4 25 25]-0.02414 [ 4 5 25 25]-0.02414 [ 5 5 24 24]-0.02208 [ 4 4 24 24]-0.02199 [ 9 9 12 12]-0.02176 [ 5 4 24 25] 0.02034 [ 4 5 25 24] 0.02034 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.3135365518. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0712026136 a.u. W(abef) AB contribution = 0.0785479502 a.u. W(mbej) AB contribution = -0.2060504099 a.u. After 21 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000002 9 25 T2 AA 0.0000000000 0.0000000000 4 3 25 24 T2 AB 0.0000000000 0.0000000001 5 5 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433882 a.u. The AB contribution to the correlation energy is: -0.3181597 a.u. The total correlation energy is -0.404936122076 a.u. Convergence information after 21 iterations: Largest element of residual vector : 0.20054937E-09. Largest element of DIIS residual : -0.75507195E-10. W(mnij) AB contribution = 0.0712026136 a.u. W(abef) AB contribution = 0.0785479501 a.u. W(mbej) AB contribution = -0.2060504097 a.u. After 22 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000-0.0000000001 9 24 T2 AA 0.0000000000 0.0000000000 4 3 25 24 T2 AB 0.0000000000 0.0000000000 5 5 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433882 a.u. The AB contribution to the correlation energy is: -0.3181597 a.u. The total correlation energy is -0.404936122062 a.u. Convergence information after 22 iterations: Largest element of residual vector : -0.51775873E-10. Largest element of DIIS residual : -0.24020316E-10. Amplitude equations converged in 22iterations. The AA contribution to the correlation energy is: -0.0433882 a.u. The AB contribution to the correlation energy is: -0.3181597 a.u. The total correlation energy is -0.404936122057 a.u. The CC iterations have converged. Summary of iterative solution of CC equations ----------------------------------------------------------- Correlation Total Iteration Energy Energy ----------------------------------------------------------- 0 -0.391319369716 -151.174906551738 DIIS 1 -0.392907059314 -151.176494241337 DIIS 2 -0.402333289967 -151.185920471989 DIIS 3 -0.403584188113 -151.187171370135 DIIS 4 -0.404856787073 -151.188443969096 DIIS 5 -0.404925571326 -151.188512753348 DIIS 6 -0.404937355770 -151.188524537792 DIIS 7 -0.404935163870 -151.188522345892 DIIS 8 -0.404935518984 -151.188522701006 DIIS 9 -0.404935998639 -151.188523180661 DIIS 10 -0.404936038635 -151.188523220658 DIIS 11 -0.404936161025 -151.188523343047 DIIS 12 -0.404936131973 -151.188523313995 DIIS 13 -0.404936126324 -151.188523308346 DIIS 14 -0.404936120742 -151.188523302765 DIIS 15 -0.404936120143 -151.188523302165 DIIS 16 -0.404936121141 -151.188523303163 DIIS 17 -0.404936121505 -151.188523303528 DIIS 18 -0.404936121980 -151.188523304002 DIIS 19 -0.404936122060 -151.188523304082 DIIS 20 -0.404936122091 -151.188523304114 DIIS 21 -0.404936122076 -151.188523304098 DIIS 22 -0.404936122057 -151.188523304079 DIIS ----------------------------------------------------------- A miracle has come to pass. The CC iterations have converged. @CHECKOUT-I, Total execution time : 2.8400 seconds. in runit xvcc 0 GETMEM: Allocated 152 MB of memory in. there are 1 more gradients @CHECKOUT-I, Total execution time : 0.0100 seconds. in runit xsymcor 0 1 O 8 15.99491 2 O 8 15.99491 3 H 1 1.00783 4 H 1 1.00783 Rotational constants (in cm-1): 0.8512239033 0.8839820942 9.9878484834 Rotational constants (in MHz): 25519.0542028057 26501.1201974493 299428.2066455009 ******************************************************************************** The full molecular point group is C2 . The largest Abelian subgroup of the full molecular point group is C2 . The computational point group is C2 . ******************************************************************************** There are 38 basis functions. @GEOPT-W, Archive file not created for single-point calculation. in runit xjoda 0 One- and two-electron integrals over symmetry-adapted AOs are calculated. Spherical harmonics are used. Integrals less than 0.10E-13 are neglected. Nuclear repulsion energy : 36.7812259726 a.u. required memory for a1 array 4027556 words required memory for a2 array 2092120 words GETMEM: Allocated 30 MB of memory in. @MOLECU-I, One electron integrals required 0.01000 seconds. @TWOEL-I, 31002 integrals of symmetry type I I I I @TWOEL-I, 55925 integrals of symmetry type I J I J @TWOEL-I, 30812 integrals of symmetry type I I J J @TWOEL-I, Total number of 2-e integrals 117739. @MOLECU-I, Two electron integrals required 0.33000 seconds. @CHECKOUT-I, Total execution time : 0.3500 seconds. in runit xvmol 0 GETMEM: Allocated 152 MB of memory in. @CHECKOUT-I, Total execution time : 0.0000 seconds. in runit xvmol2ja 0 There are 38 functions in the AO basis. There are 2 irreducible representations. Irrep # of functions 1 19 2 19 Parameters for SCF calculation: SCF reference function: RHF Maximum number of iterations: 150 Full symmetry point group: C2 Computational point group: C2 Initial density matrix: MOREAD SCF convergence tolerance: 10**(-10) DIIS convergence acceleration: ON Latest start for DIIS: 8 DIIS order: 6 Memory information: 122531 words required. Fock matrices are constructed from AO integral file. GETMEM: Allocated 0 MB of memory in. Initialization and symmetry analysis required 0.000 seconds. @INITGES-I, Occupancies from core Hamiltonian: Alpha population by irrep: 5 4 Beta population by irrep: 5 4 -------------------------------------------------------------------- Iteration Total Energy Largest Density Difference -------------------------------------------------------------------- processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 0 36.7812259726 0.0000000000D+00 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 1 -139.4536486130 0.4618920143D+01 largest error matrix element: -0.1880073339D+01 norm of error vector: 0.7743953576D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 2 -142.7163443336 0.4337307118D+01 largest error matrix element: 0.1474186593D+01 norm of error vector: 0.6997757922D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 3 -148.1480391119 0.4218978311D+01 largest error matrix element: -0.1128327752D+01 norm of error vector: 0.4957609056D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 4 -149.9637504715 0.1628402847D+01 largest error matrix element: -0.7129151730D+00 norm of error vector: 0.2947516546D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 5 -150.5855086292 0.6891623252D+00 largest error matrix element: -0.3541933208D+00 norm of error vector: 0.1492334132D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 6 -150.7370990675 0.4266201446D+00 largest error matrix element: -0.1906643988D+00 norm of error vector: 0.7220183863D+00 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 7 -150.7731131679 0.1776920203D+00 largest error matrix element: -0.8507510717D-01 norm of error vector: 0.3452414592D+00 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 8 -150.7835726821 0.6636579037D-01 largest error matrix element: 0.8037151680D-03 norm of error vector: 0.4299384881D-02 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 9 -150.7835798247 0.1009124294D-02 largest error matrix element: 0.4567971980D-03 norm of error vector: 0.1469577242D-02 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 10 -150.7835808866 0.6648793797D-03 largest error matrix element: 0.1887302996D-03 norm of error vector: 0.4260098425D-03 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 11 -150.7835809881 0.2926042375D-03 largest error matrix element: 0.7489326015D-04 norm of error vector: 0.1603866783D-03 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 12 -150.7835810063 0.1570037031D-03 largest error matrix element: -0.1545442527D-04 norm of error vector: 0.4348246369D-04 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 13 -150.7835810075 0.3386876419D-04 largest error matrix element: 0.2736439055D-05 norm of error vector: 0.8596498397D-05 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 14 -150.7835810075 0.6720065315D-05 largest error matrix element: -0.4247822180D-06 norm of error vector: 0.1912691379D-05 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 15 -150.7835810075 0.4827523054D-06 largest error matrix element: 0.9003680869D-07 norm of error vector: 0.5366652677D-06 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 16 -150.7835810075 0.1844621991D-06 largest error matrix element: 0.1993901930D-07 norm of error vector: 0.8726628188D-07 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 17 -150.7835810075 0.2135363304D-07 largest error matrix element: 0.6070365816D-08 norm of error vector: 0.2967947332D-07 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 18 -150.7835810075 0.6422635090D-08 largest error matrix element: 0.2309003114D-08 norm of error vector: 0.9426443302D-08 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 19 -150.7835810075 0.3398144106D-08 largest error matrix element: -0.8448396923D-09 norm of error vector: 0.2217786808D-08 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 20 -150.7835810075 0.1293774983D-08 largest error matrix element: 0.3219904873D-09 norm of error vector: 0.7098572058D-09 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 21 -150.7835810075 0.4739318382D-09 largest error matrix element: 0.1377909129D-09 norm of error vector: 0.3096198182D-09 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 22 -150.7835810075 0.2666951937D-09 largest error matrix element: -0.3495602415D-10 norm of error vector: 0.9838435543D-10 current occupation vector 5 4 5 4 SCF has converged. processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. E(SCF)= -150.7835810075 0.7824230153D-10 Eigenvector printing suppressed. @PUTMOS-I, Writing converged MOs to NEWMOS. @PUTMOS-I, Symmetry 1 Full 4 Partial 3 @PUTMOS-I, Symmetry 2 Full 4 Partial 3 @PUTMOS-I, NEWMOS already exists and will be deleted. @PRJDEN-I, Analyzing reference function density. Trace of projected alpha density matrix = 1.000000000 Alpha part of wavefunction is symmetric. ORBITAL EIGENVALUES (ALPHA) (1H = 27.2116089 eV) MO # E(hartree) E(eV) FULLSYM COMPSYM ---- -------------------- -------------------- ------- --------- 1 1 -20.6243192572 -561.2209091804 A A (1) 2 20 -20.6240316154 -561.2130819848 B B (2) 3 2 -1.4677288283 -39.9392628285 A A (1) 4 21 -1.2066705456 -32.8354469433 B B (2) 5 22 -0.7035571766 -19.1449227184 B B (2) 6 3 -0.6993929467 -19.0316073248 A A (1) 7 4 -0.5988860130 -16.2966519539 A A (1) 8 5 -0.5120405584 -13.9334474106 A A (1) 9 23 -0.4749584523 -12.9243836411 B B (2) +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 10 6 0.1873664325 5.0985420791 A A (1) 11 24 0.1918926612 5.2217080444 B B (2) 12 25 0.3029461208 8.2436513521 B B (2) 13 26 0.8174422194 22.2439179624 B B (2) 14 7 0.8193680140 22.2963219310 A A (1) 15 27 1.1182980062 30.4306879630 B B (2) 16 8 1.1399251334 31.0191968914 A A (1) 17 9 1.1532089077 31.3806697612 A A (1) 18 28 1.2141874188 33.0399931562 B B (2) 19 29 1.2814236213 34.8695984021 B B (2) 20 10 1.3427996615 36.5397392015 A A (1) 21 30 1.4626332929 39.8006051099 B B (2) 22 11 1.5112233910 41.1228198562 A A (1) 23 31 1.6416149095 44.6709828600 B B (2) 24 12 1.6763636720 45.6165525945 A A (1) 25 13 1.9513001522 53.0980165609 A A (1) 26 32 2.0074335575 54.6254968329 B B (2) 27 14 2.4177315585 65.7903655640 A A (1) 28 33 2.4247861034 65.9823310790 B B (2) 29 15 2.7415045953 74.6007508091 A A (1) 30 16 2.7658411518 75.2629876661 A A (1) 31 34 2.8973055309 78.8403449320 B B (2) 32 17 3.2461774076 88.3337099931 A A (1) 33 35 3.2851098201 89.3931235749 B B (2) 34 36 3.4329587736 93.4163314706 B B (2) 35 18 3.5347743980 96.1868984224 A A (1) 36 37 3.8921984211 105.9129811457 B B (2) 37 19 3.9351062011 107.0805708728 A A (1) 38 38 4.2341008193 115.2166954824 B B (2) VSCF finished. @CHECKOUT-I, Total execution time : 0.1500 seconds. in runit xvscf 0 GETMEM: Allocated 152 MB of memory in. Full RHF integral transformation Transformation of IIII integrals : 1 pass through the AO integral file was required. 31002 AO integrals were read. 36290 MO integrals were written to HF2. Transformation of IIJJ integrals : 1 pass through the AO integral file was required. 30812 AO integrals were read. 36100 MO integrals were written to HF2. Transformation of IJIJ integrals : 1 pass through the AO integral file was required. 55925 AO integrals were read. 65341 MO integrals were written to HF2. Summary of active molecular orbitals: ------------------------------------------------------------------------ Index Eigenvalue Symmetry Index Eigenvalue Symmetry ------------------------------------------------------------------------ 1 -20.6243193 1 20 2.7658412 1 2 -1.4677288 1 21 3.2461774 1 3 -0.6993929 1 22 3.5347744 1 4 -0.5988860 1 23 3.9351062 1 5 -0.5120406 1 24 0.1918927 2 6 -20.6240316 2 25 0.3029461 2 7 -1.2066705 2 26 0.8174422 2 8 -0.7035572 2 27 1.1182980 2 9 -0.4749585 2 28 1.2141874 2 10 0.1873664 1 29 1.2814236 2 11 0.8193680 1 30 1.4626333 2 12 1.1399251 1 31 1.6416149 2 13 1.1532089 1 32 2.0074336 2 14 1.3427997 1 33 2.4247861 2 15 1.5112234 1 34 2.8973055 2 16 1.6763637 1 35 3.2851098 2 17 1.9513002 1 36 3.4329588 2 18 2.4177316 1 37 3.8921984 2 19 2.7415046 1 38 4.2341008 2 ------------------------------------------------------------------------ @CHECKOUT-I, Total execution time : 0.1400 seconds. in runit xvtran 0 GETMEM: Allocated 152 MB of memory in. Processing integrals for CCSD calculation. @GMOIAA-I, Processing MO integrals for spin case AA. @GMOIAA-I, Generation of integral list completed. TYPE NUMBER ---- -------- PPPP 47580 PPPH 56760 PPHH 17161 PHPH 9825 PHHH 5870 HHHH 535 TOTAL 137731 compressed abcd list will be used compressed abcd list will be used @FORMT2-I, Second-order MBPT correlation energies: ---------------------------------------------- E(SCF) = -150.783581007491 a.u. E2(AA) = -0.050041361182 a.u. E2(AB) = -0.291242400798 a.u. E2(TOT) = -0.391325123162 a.u. Total MBPT(2) energy = -151.174906130653 a.u. ---------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.04725 [ 3 3 25 25]-0.03410 [ 4 3 25 25]-0.02887 [ 3 4 25 25]-0.02887 [ 4 4 25 24] 0.02516 [ 4 4 24 25] 0.02516 [ 5 5 27 27]-0.02330 [ 9 9 12 12]-0.02123 [ 5 5 25 25]-0.02096 [ 5 4 27 25] 0.02074 [ 4 5 25 27] 0.02074 [ 9 4 12 25] 0.01878 [ 4 9 25 12] 0.01878 [ 9 3 12 25] 0.01768 [ 3 9 25 12] 0.01768 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.2794245945. ----------------------------------------------------------------------------- @CHECKOUT-I, Total execution time : 0.0500 seconds. in runit xintprc 0 GETMEM: Allocated 152 MB of memory in. CCSD energy will be calculated. Correlation energies computed from initial T amplitudes: Initial T amplitudes: Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.04725 [ 3 3 25 25]-0.03410 [ 4 3 25 25]-0.02887 [ 3 4 25 25]-0.02887 [ 4 4 25 24] 0.02516 [ 4 4 24 25] 0.02516 [ 5 5 27 27]-0.02330 [ 9 9 12 12]-0.02123 [ 5 5 25 25]-0.02096 [ 5 4 27 25] 0.02074 [ 4 5 25 27] 0.02074 [ 9 4 12 25] 0.01878 [ 4 9 25 12] 0.01878 [ 9 3 12 25] 0.01768 [ 3 9 25 12] 0.01768 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.2794245945. ----------------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0500414 a.u. The AB contribution to the correlation energy is: -0.2912424 a.u. The total correlation energy is -0.391325123162 a.u. W(mnij) AB contribution = 0.0557106470 a.u. W(abef) AB contribution = 0.0618900185 a.u. W(mbej) AB contribution = -0.1463031931 a.u. After 1 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0002053989 0.0093882134 8 24 T2 AA 0.0000026637 0.0040798951 9 4 25 12 T2 AB 0.0000010828-0.0042159531 5 5 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0446868 a.u. The AB contribution to the correlation energy is: -0.3035377 a.u. The total correlation energy is -0.392911201978 a.u. Convergence information after 1 iterations: Largest element of residual vector : 0.93882134E-02. Largest element of DIIS residual : 0.93882134E-02. W(mnij) AB contribution = 0.0623336523 a.u. W(abef) AB contribution = 0.0685862089 a.u. W(mbej) AB contribution = -0.1748739408 a.u. After 2 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000322242 0.0016156072 8 24 T2 AA 0.0000003379-0.0003135740 3 2 26 25 T2 AB 0.0000005303-0.0049363819 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0442897 a.u. The AB contribution to the correlation energy is: -0.3137595 a.u. The total correlation energy is -0.402338989149 a.u. Convergence information after 2 iterations: Largest element of residual vector : -0.49363819E-02. Largest element of DIIS residual : -0.49825053E-02. W(mnij) AB contribution = 0.0683848505 a.u. W(abef) AB contribution = 0.0753589389 a.u. W(mbej) AB contribution = -0.1951941498 a.u. After 3 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000263165 0.0019473478 8 24 T2 AA 0.0000002784 0.0004780187 9 4 25 12 T2 AB 0.0000001703-0.0012725137 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0437024 a.u. The AB contribution to the correlation energy is: -0.3161851 a.u. The total correlation energy is -0.403589878249 a.u. Convergence information after 3 iterations: Largest element of residual vector : 0.19473478E-02. Largest element of DIIS residual : 0.13795956E-02. W(mnij) AB contribution = 0.0709159514 a.u. W(abef) AB contribution = 0.0781492034 a.u. W(mbej) AB contribution = -0.2047978818 a.u. After 4 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000061094 0.0004495707 8 24 T2 AA 0.0000000460 0.0000694961 5 3 25 24 T2 AB 0.0000000460-0.0003133715 5 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0434394 a.u. The AB contribution to the correlation energy is: -0.3179842 a.u. The total correlation energy is -0.404862906868 a.u. Convergence information after 4 iterations: Largest element of residual vector : 0.44957072E-03. Largest element of DIIS residual : -0.25071797E-03. W(mnij) AB contribution = 0.0711834966 a.u. W(abef) AB contribution = 0.0785061386 a.u. W(mbej) AB contribution = -0.2059381558 a.u. After 5 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000035666-0.0002525273 8 25 T2 AA 0.0000000110 0.0000257037 5 4 25 24 T2 AB 0.0000000121 0.0000904223 5 4 25 24 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433899 a.u. The AB contribution to the correlation energy is: -0.3181520 a.u. The total correlation energy is -0.404931723577 a.u. Convergence information after 5 iterations: Largest element of residual vector : -0.25252732E-03. Largest element of DIIS residual : -0.19707811E-03. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01503 [ 4 14 ] 0.01034 [ 4 17 ]-0.00801 [ 3 13 ]-0.00761 [ 3 18 ] 0.00730 [ 4 12 ]-0.00729 [ 5 14 ] 0.00642 [ 3 10 ] 0.00611 [ 5 11 ] 0.00586 [ 9 24 ]-0.00584 [ 3 14 ] 0.00567 [ 2 10 ]-0.00517 [ 8 27 ] 0.00509 [ 7 25 ]-0.00495 [ 9 26 ] 0.00490 ----------------------------------------------------------------------------- Norm of T1AA vector ( 130 symmetry allowed elements): 0.0353509086. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05924 [ 3 3 25 25]-0.03876 [ 4 3 25 25]-0.03506 [ 3 4 25 25]-0.03506 [ 4 4 25 24] 0.03258 [ 4 4 24 25] 0.03258 [ 5 5 25 25]-0.03001 [ 5 5 27 27]-0.02440 [ 5 4 25 25]-0.02409 [ 4 5 25 25]-0.02409 [ 5 5 24 24]-0.02209 [ 4 4 24 24]-0.02200 [ 9 9 12 12]-0.02177 [ 5 4 24 25] 0.02030 [ 4 5 25 24] 0.02030 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.3135946020. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0712295674 a.u. W(abef) AB contribution = 0.0785760893 a.u. W(mbej) AB contribution = -0.2061463759 a.u. After 6 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000013173-0.0000946173 8 25 T2 AA 0.0000000044-0.0000071634 4 3 25 24 T2 AB 0.0000000046 0.0000358218 3 3 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433826 a.u. The AB contribution to the correlation energy is: -0.3181783 a.u. The total correlation energy is -0.404943515845 a.u. Convergence information after 6 iterations: Largest element of residual vector : -0.94617276E-04. Largest element of DIIS residual : -0.56179664E-04. W(mnij) AB contribution = 0.0712065509 a.u. W(abef) AB contribution = 0.0785541348 a.u. W(mbej) AB contribution = -0.2060711258 a.u. After 7 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000006287-0.0000487107 9 24 T2 AA 0.0000000022-0.0000045111 4 3 25 24 T2 AB 0.0000000016 0.0000126854 3 3 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433864 a.u. The AB contribution to the correlation energy is: -0.3181684 a.u. The total correlation energy is -0.404941322748 a.u. Convergence information after 7 iterations: Largest element of residual vector : -0.48710720E-04. Largest element of DIIS residual : 0.30507135E-04. W(mnij) AB contribution = 0.0712086694 a.u. W(abef) AB contribution = 0.0785564829 a.u. W(mbej) AB contribution = -0.2060741137 a.u. After 8 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000002532 0.0000239122 9 25 T2 AA 0.0000000007-0.0000018127 4 3 25 24 T2 AB 0.0000000007 0.0000047457 4 3 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433874 a.u. The AB contribution to the correlation energy is: -0.3181670 a.u. The total correlation energy is -0.404941678573 a.u. Convergence information after 8 iterations: Largest element of residual vector : 0.23912153E-04. Largest element of DIIS residual : 0.18526197E-04. W(mnij) AB contribution = 0.0712067580 a.u. W(abef) AB contribution = 0.0785536390 a.u. W(mbej) AB contribution = -0.2060656463 a.u. After 9 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000001367 0.0000127865 9 25 T2 AA 0.0000000003-0.0000004731 4 3 25 24 T2 AB 0.0000000003-0.0000034419 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433879 a.u. The AB contribution to the correlation energy is: -0.3181663 a.u. The total correlation energy is -0.404942158434 a.u. Convergence information after 9 iterations: Largest element of residual vector : 0.12786534E-04. Largest element of DIIS residual : 0.83982053E-05. W(mnij) AB contribution = 0.0712077838 a.u. W(abef) AB contribution = 0.0785547656 a.u. W(mbej) AB contribution = -0.2060688967 a.u. After 10 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000728 0.0000071345 9 25 T2 AA 0.0000000002 0.0000003644 5 3 25 24 T2 AB 0.0000000002-0.0000016211 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433878 a.u. The AB contribution to the correlation energy is: -0.3181666 a.u. The total correlation energy is -0.404942198496 a.u. Convergence information after 10 iterations: Largest element of residual vector : 0.71345378E-05. Largest element of DIIS residual : 0.28575176E-05. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01521 [ 4 14 ] 0.01034 [ 4 17 ]-0.00800 [ 3 13 ]-0.00760 [ 3 18 ] 0.00730 [ 4 12 ]-0.00729 [ 5 14 ] 0.00642 [ 9 24 ]-0.00615 [ 3 10 ] 0.00612 [ 5 11 ] 0.00586 [ 3 14 ] 0.00566 [ 2 10 ]-0.00514 [ 8 27 ] 0.00513 [ 7 25 ]-0.00498 [ 9 26 ] 0.00493 ----------------------------------------------------------------------------- Norm of T1AA vector ( 130 symmetry allowed elements): 0.0355198658. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05923 [ 3 3 25 25]-0.03867 [ 4 3 25 25]-0.03503 [ 3 4 25 25]-0.03503 [ 4 4 25 24] 0.03258 [ 4 4 24 25] 0.03258 [ 5 5 25 25]-0.03003 [ 5 5 27 27]-0.02439 [ 5 4 25 25]-0.02415 [ 4 5 25 25]-0.02415 [ 5 5 24 24]-0.02210 [ 4 4 24 24]-0.02200 [ 9 9 12 12]-0.02177 [ 5 4 24 25] 0.02035 [ 4 5 25 24] 0.02035 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.3135519677. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0712076654 a.u. W(abef) AB contribution = 0.0785546050 a.u. W(mbej) AB contribution = -0.2060685314 a.u. After 11 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000237 0.0000017484 9 25 T2 AA 0.0000000001 0.0000002208 5 3 25 24 T2 AB 0.0000000001-0.0000008993 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433878 a.u. The AB contribution to the correlation energy is: -0.3181667 a.u. The total correlation energy is -0.404942320970 a.u. Convergence information after 11 iterations: Largest element of residual vector : 0.17483882E-05. Largest element of DIIS residual : 0.80200016E-06. W(mnij) AB contribution = 0.0712077594 a.u. W(abef) AB contribution = 0.0785548068 a.u. W(mbej) AB contribution = -0.2060691296 a.u. After 12 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000070 0.0000005655 9 25 T2 AA 0.0000000000 0.0000000740 5 3 25 24 T2 AB 0.0000000000 0.0000001636 5 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433877 a.u. The AB contribution to the correlation energy is: -0.3181668 a.u. The total correlation energy is -0.404942291899 a.u. Convergence information after 12 iterations: Largest element of residual vector : 0.56549147E-06. Largest element of DIIS residual : -0.29248301E-06. W(mnij) AB contribution = 0.0712077177 a.u. W(abef) AB contribution = 0.0785547623 a.u. W(mbej) AB contribution = -0.2060689984 a.u. After 13 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000019-0.0000001295 4 10 T2 AA 0.0000000000-0.0000000210 9 4 25 12 T2 AB 0.0000000000-0.0000000943 5 5 24 24 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433877 a.u. The AB contribution to the correlation energy is: -0.3181668 a.u. The total correlation energy is -0.404942286239 a.u. Convergence information after 13 iterations: Largest element of residual vector : -0.12949227E-06. Largest element of DIIS residual : -0.84042062E-07. W(mnij) AB contribution = 0.0712076977 a.u. W(abef) AB contribution = 0.0785547402 a.u. W(mbej) AB contribution = -0.2060689235 a.u. After 14 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000010 0.0000000653 9 25 T2 AA 0.0000000000-0.0000000087 9 4 25 12 T2 AB 0.0000000000 0.0000000289 5 5 25 24 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433878 a.u. The AB contribution to the correlation energy is: -0.3181668 a.u. The total correlation energy is -0.404942280648 a.u. Convergence information after 14 iterations: Largest element of residual vector : 0.65327278E-07. Largest element of DIIS residual : 0.24611156E-07. W(mnij) AB contribution = 0.0712076887 a.u. W(abef) AB contribution = 0.0785547272 a.u. W(mbej) AB contribution = -0.2060688818 a.u. After 15 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000003 0.0000000214 9 25 T2 AA 0.0000000000 0.0000000016 8 4 25 10 T2 AB 0.0000000000-0.0000000081 5 5 24 24 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433878 a.u. The AB contribution to the correlation energy is: -0.3181668 a.u. The total correlation energy is -0.404942280047 a.u. Convergence information after 15 iterations: Largest element of residual vector : 0.21449511E-07. Largest element of DIIS residual : 0.16380174E-07. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01521 [ 4 14 ] 0.01034 [ 4 17 ]-0.00800 [ 3 13 ]-0.00760 [ 3 18 ] 0.00730 [ 4 12 ]-0.00729 [ 5 14 ] 0.00642 [ 9 24 ]-0.00616 [ 3 10 ] 0.00612 [ 5 11 ] 0.00586 [ 3 14 ] 0.00566 [ 2 10 ]-0.00514 [ 8 27 ] 0.00513 [ 7 25 ]-0.00498 [ 9 26 ] 0.00493 ----------------------------------------------------------------------------- Norm of T1AA vector ( 130 symmetry allowed elements): 0.0355196918. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05923 [ 3 3 25 25]-0.03867 [ 4 3 25 25]-0.03504 [ 3 4 25 25]-0.03504 [ 4 4 25 24] 0.03258 [ 4 4 24 25] 0.03258 [ 5 5 25 25]-0.03003 [ 5 5 27 27]-0.02439 [ 5 4 25 25]-0.02415 [ 4 5 25 25]-0.02415 [ 5 5 24 24]-0.02210 [ 4 4 24 24]-0.02201 [ 9 9 12 12]-0.02177 [ 5 4 24 25] 0.02035 [ 4 5 25 24] 0.02035 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.3135523006. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0712076884 a.u. W(abef) AB contribution = 0.0785547260 a.u. W(mbej) AB contribution = -0.2060688782 a.u. After 16 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000001 0.0000000095 9 25 T2 AA 0.0000000000-0.0000000008 5 4 25 24 T2 AB 0.0000000000-0.0000000030 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433878 a.u. The AB contribution to the correlation energy is: -0.3181668 a.u. The total correlation energy is -0.404942281047 a.u. Convergence information after 16 iterations: Largest element of residual vector : 0.94972048E-08. Largest element of DIIS residual : 0.67526989E-08. W(mnij) AB contribution = 0.0712076900 a.u. W(abef) AB contribution = 0.0785547280 a.u. W(mbej) AB contribution = -0.2060688843 a.u. After 17 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000001 0.0000000063 9 25 T2 AA 0.0000000000-0.0000000004 5 3 27 25 T2 AB 0.0000000000-0.0000000015 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433878 a.u. The AB contribution to the correlation energy is: -0.3181668 a.u. The total correlation energy is -0.404942281412 a.u. Convergence information after 17 iterations: Largest element of residual vector : 0.62592495E-08. Largest element of DIIS residual : 0.38714956E-08. W(mnij) AB contribution = 0.0712076908 a.u. W(abef) AB contribution = 0.0785547289 a.u. W(mbej) AB contribution = -0.2060688872 a.u. After 18 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000023 9 25 T2 AA 0.0000000000 0.0000000001 9 5 25 12 T2 AB 0.0000000000-0.0000000012 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433878 a.u. The AB contribution to the correlation energy is: -0.3181668 a.u. The total correlation energy is -0.404942281887 a.u. Convergence information after 18 iterations: Largest element of residual vector : 0.23241663E-08. Largest element of DIIS residual : 0.14377034E-08. W(mnij) AB contribution = 0.0712076911 a.u. W(abef) AB contribution = 0.0785547294 a.u. W(mbej) AB contribution = -0.2060688887 a.u. After 19 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000013 9 25 T2 AA 0.0000000000 0.0000000000 9 5 25 12 T2 AB 0.0000000000-0.0000000003 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433878 a.u. The AB contribution to the correlation energy is: -0.3181668 a.u. The total correlation energy is -0.404942281967 a.u. Convergence information after 19 iterations: Largest element of residual vector : 0.12819773E-08. Largest element of DIIS residual : 0.70571602E-09. W(mnij) AB contribution = 0.0712076912 a.u. W(abef) AB contribution = 0.0785547295 a.u. W(mbej) AB contribution = -0.2060688889 a.u. After 20 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000005 9 25 T2 AA 0.0000000000 0.0000000000 9 4 25 12 T2 AB 0.0000000000 0.0000000001 5 5 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433878 a.u. The AB contribution to the correlation energy is: -0.3181668 a.u. The total correlation energy is -0.404942281999 a.u. Convergence information after 20 iterations: Largest element of residual vector : 0.47110455E-09. Largest element of DIIS residual : -0.32311021E-09. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01521 [ 4 14 ] 0.01034 [ 4 17 ]-0.00800 [ 3 13 ]-0.00760 [ 3 18 ] 0.00730 [ 4 12 ]-0.00729 [ 5 14 ] 0.00642 [ 9 24 ]-0.00616 [ 3 10 ] 0.00612 [ 5 11 ] 0.00586 [ 3 14 ] 0.00566 [ 2 10 ]-0.00514 [ 8 27 ] 0.00513 [ 7 25 ]-0.00498 [ 9 26 ] 0.00493 ----------------------------------------------------------------------------- Norm of T1AA vector ( 130 symmetry allowed elements): 0.0355197044. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05923 [ 3 3 25 25]-0.03867 [ 4 3 25 25]-0.03504 [ 3 4 25 25]-0.03504 [ 4 4 25 24] 0.03258 [ 4 4 24 25] 0.03258 [ 5 5 25 25]-0.03003 [ 5 5 27 27]-0.02439 [ 5 4 25 25]-0.02415 [ 4 5 25 25]-0.02415 [ 5 5 24 24]-0.02210 [ 4 4 24 24]-0.02201 [ 9 9 12 12]-0.02177 [ 5 4 24 25] 0.02035 [ 4 5 25 24] 0.02035 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.3135523079. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0712076911 a.u. W(abef) AB contribution = 0.0785547294 a.u. W(mbej) AB contribution = -0.2060688888 a.u. After 21 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000002 9 25 T2 AA 0.0000000000 0.0000000000 4 3 25 24 T2 AB 0.0000000000 0.0000000001 5 5 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433878 a.u. The AB contribution to the correlation energy is: -0.3181668 a.u. The total correlation energy is -0.404942281984 a.u. Convergence information after 21 iterations: Largest element of residual vector : 0.20110809E-09. Largest element of DIIS residual : -0.75684467E-10. W(mnij) AB contribution = 0.0712076911 a.u. W(abef) AB contribution = 0.0785547294 a.u. W(mbej) AB contribution = -0.2060688886 a.u. After 22 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000-0.0000000001 9 24 T2 AA 0.0000000000 0.0000000000 4 3 25 24 T2 AB 0.0000000000 0.0000000000 5 5 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433878 a.u. The AB contribution to the correlation energy is: -0.3181668 a.u. The total correlation energy is -0.404942281970 a.u. Convergence information after 22 iterations: Largest element of residual vector : -0.51892182E-10. Largest element of DIIS residual : -0.24053678E-10. Amplitude equations converged in 22iterations. The AA contribution to the correlation energy is: -0.0433878 a.u. The AB contribution to the correlation energy is: -0.3181668 a.u. The total correlation energy is -0.404942281964 a.u. The CC iterations have converged. Summary of iterative solution of CC equations ----------------------------------------------------------- Correlation Total Iteration Energy Energy ----------------------------------------------------------- 0 -0.391325123162 -151.174906130653 DIIS 1 -0.392911201978 -151.176492209469 DIIS 2 -0.402338989149 -151.185919996640 DIIS 3 -0.403589878249 -151.187170885740 DIIS 4 -0.404862906868 -151.188443914359 DIIS 5 -0.404931723577 -151.188512731068 DIIS 6 -0.404943515845 -151.188524523336 DIIS 7 -0.404941322748 -151.188522330239 DIIS 8 -0.404941678573 -151.188522686064 DIIS 9 -0.404942158434 -151.188523165925 DIIS 10 -0.404942198496 -151.188523205987 DIIS 11 -0.404942320970 -151.188523328461 DIIS 12 -0.404942291899 -151.188523299390 DIIS 13 -0.404942286239 -151.188523293730 DIIS 14 -0.404942280648 -151.188523288139 DIIS 15 -0.404942280047 -151.188523287538 DIIS 16 -0.404942281047 -151.188523288538 DIIS 17 -0.404942281412 -151.188523288903 DIIS 18 -0.404942281887 -151.188523289378 DIIS 19 -0.404942281967 -151.188523289458 DIIS 20 -0.404942281999 -151.188523289490 DIIS 21 -0.404942281984 -151.188523289475 DIIS 22 -0.404942281964 -151.188523289455 DIIS ----------------------------------------------------------- A miracle has come to pass. The CC iterations have converged. @CHECKOUT-I, Total execution time : 3.0100 seconds. in runit xvcc 0 GETMEM: Allocated 152 MB of memory in. there are 1 more gradients @CHECKOUT-I, Total execution time : 0.0000 seconds. in runit xsymcor 0 1 O 8 15.99491 2 O 8 15.99491 3 H 1 1.00783 4 H 1 1.00783 Rotational constants (in cm-1): 0.8514885208 0.8842361137 9.9918510978 Rotational constants (in MHz): 25526.9872358335 26508.7355125113 299548.2020251518 ******************************************************************************** The full molecular point group is C2 . The largest Abelian subgroup of the full molecular point group is C2 . The computational point group is C2 . ******************************************************************************** There are 38 basis functions. @GEOPT-W, Archive file not created for single-point calculation. in runit xjoda 0 One- and two-electron integrals over symmetry-adapted AOs are calculated. Spherical harmonics are used. Integrals less than 0.10E-13 are neglected. Nuclear repulsion energy : 36.7874472487 a.u. required memory for a1 array 4027556 words required memory for a2 array 2092120 words GETMEM: Allocated 30 MB of memory in. @MOLECU-I, One electron integrals required 0.02000 seconds. @TWOEL-I, 31002 integrals of symmetry type I I I I @TWOEL-I, 55925 integrals of symmetry type I J I J @TWOEL-I, 30812 integrals of symmetry type I I J J @TWOEL-I, Total number of 2-e integrals 117739. @MOLECU-I, Two electron integrals required 0.34000 seconds. @CHECKOUT-I, Total execution time : 0.3600 seconds. in runit xvmol 0 GETMEM: Allocated 152 MB of memory in. @CHECKOUT-I, Total execution time : 0.0000 seconds. in runit xvmol2ja 0 There are 38 functions in the AO basis. There are 2 irreducible representations. Irrep # of functions 1 19 2 19 Parameters for SCF calculation: SCF reference function: RHF Maximum number of iterations: 150 Full symmetry point group: C2 Computational point group: C2 Initial density matrix: MOREAD SCF convergence tolerance: 10**(-10) DIIS convergence acceleration: ON Latest start for DIIS: 8 DIIS order: 6 Memory information: 122531 words required. Fock matrices are constructed from AO integral file. GETMEM: Allocated 0 MB of memory in. Initialization and symmetry analysis required 0.000 seconds. @INITGES-I, Occupancies from core Hamiltonian: Alpha population by irrep: 5 4 Beta population by irrep: 5 4 -------------------------------------------------------------------- Iteration Total Energy Largest Density Difference -------------------------------------------------------------------- processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 0 36.7874472487 0.0000000000D+00 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 1 -139.4528702588 0.4618988078D+01 largest error matrix element: 0.1879986982D+01 norm of error vector: 0.7745031008D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 2 -142.7166524001 0.4337371718D+01 largest error matrix element: -0.1474173415D+01 norm of error vector: 0.6997783958D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 3 -148.1485062208 0.4219840772D+01 largest error matrix element: -0.1128092597D+01 norm of error vector: 0.4957494967D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 4 -149.9643319474 0.1628398080D+01 largest error matrix element: -0.7128183747D+00 norm of error vector: 0.2946768308D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 5 -150.5857382305 0.6889276705D+00 largest error matrix element: 0.3539904378D+00 norm of error vector: 0.1491651876D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 6 -150.7371890689 0.4264172124D+00 largest error matrix element: 0.1905427130D+00 norm of error vector: 0.7215816877D+00 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 7 -150.7731589832 0.1775744904D+00 largest error matrix element: 0.8500371165D-01 norm of error vector: 0.3449846339D+00 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 8 -150.7836021831 0.6631778434D-01 largest error matrix element: -0.8059249044D-03 norm of error vector: 0.4295916567D-02 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 9 -150.7836093125 0.1006388464D-02 largest error matrix element: -0.4576700667D-03 norm of error vector: 0.1468432787D-02 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 10 -150.7836103732 0.6660779401D-03 largest error matrix element: 0.1889408543D-03 norm of error vector: 0.4261501790D-03 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 11 -150.7836104749 0.2931466425D-03 largest error matrix element: -0.7484092866D-04 norm of error vector: 0.1603436921D-03 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 12 -150.7836104931 0.1569826665D-03 largest error matrix element: -0.1538839819D-04 norm of error vector: 0.4339424845D-04 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 13 -150.7836104942 0.3371521745D-04 largest error matrix element: 0.2725620213D-05 norm of error vector: 0.8576791944D-05 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 14 -150.7836104943 0.6691868438D-05 largest error matrix element: -0.4243321462D-06 norm of error vector: 0.1908882917D-05 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 15 -150.7836104943 0.4823345406D-06 largest error matrix element: 0.8987392828D-07 norm of error vector: 0.5360301704D-06 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 16 -150.7836104943 0.1841225782D-06 largest error matrix element: -0.1991399644D-07 norm of error vector: 0.8734664205D-07 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 17 -150.7836104943 0.2129901834D-07 largest error matrix element: 0.6047820057D-08 norm of error vector: 0.2969256608D-07 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 18 -150.7836104943 0.6405559527D-08 largest error matrix element: -0.2323679872D-08 norm of error vector: 0.9429600875D-08 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 19 -150.7836104943 0.3427199947D-08 largest error matrix element: -0.8485877569D-09 norm of error vector: 0.2223811833D-08 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 20 -150.7836104943 0.1304468818D-08 largest error matrix element: 0.3217990196D-09 norm of error vector: 0.7098313497D-09 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 21 -150.7836104943 0.4744380236D-09 largest error matrix element: -0.1375016957D-09 norm of error vector: 0.3093521519D-09 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 22 -150.7836104943 0.2663380488D-09 largest error matrix element: -0.3482103994D-10 norm of error vector: 0.9817220437D-10 current occupation vector 5 4 5 4 SCF has converged. processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. E(SCF)= -150.7836104943 0.7794030699D-10 Eigenvector printing suppressed. @PUTMOS-I, Writing converged MOs to NEWMOS. @PUTMOS-I, Symmetry 1 Full 4 Partial 3 @PUTMOS-I, Symmetry 2 Full 4 Partial 3 @PUTMOS-I, NEWMOS already exists and will be deleted. @PRJDEN-I, Analyzing reference function density. Trace of projected alpha density matrix = 1.000000000 Alpha part of wavefunction is symmetric. ORBITAL EIGENVALUES (ALPHA) (1H = 27.2116089 eV) MO # E(hartree) E(eV) FULLSYM COMPSYM ---- -------------------- -------------------- ------- --------- 1 1 -20.6242926647 -561.2201855557 A A (1) 2 20 -20.6240048905 -561.2123547593 B B (2) 3 2 -1.4678854802 -39.9435255781 A A (1) 4 21 -1.2067219727 -32.8368463549 B B (2) 5 22 -0.7036507196 -19.1474681753 B B (2) 6 3 -0.6995000760 -19.0345224854 A A (1) 7 4 -0.5989505152 -16.2984071613 A A (1) 8 5 -0.5120549031 -13.9338377521 A A (1) 9 23 -0.4749625872 -12.9244961590 B B (2) +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 10 6 0.1874011130 5.0994857920 A A (1) 11 24 0.1919671881 5.2237360414 B B (2) 12 25 0.3030572379 8.2466750291 B B (2) 13 26 0.8176635143 22.2499397522 B B (2) 14 7 0.8195702973 22.3018263860 A A (1) 15 27 1.1182783529 30.4301531662 B B (2) 16 8 1.1399019425 31.0185658273 A A (1) 17 9 1.1531849294 31.3800172738 A A (1) 18 28 1.2141179485 33.0381027568 B B (2) 19 29 1.2813901019 34.8686862838 B B (2) 20 10 1.3428079754 36.5399654362 A A (1) 21 30 1.4626364065 39.8006898381 B B (2) 22 11 1.5112256335 41.1228808790 A A (1) 23 31 1.6416712342 44.6725155445 B B (2) 24 12 1.6763239465 45.6154715995 A A (1) 25 13 1.9515077370 53.1036652791 A A (1) 26 32 2.0073328293 54.6227558568 B B (2) 27 14 2.4182611501 65.8047766021 A A (1) 28 33 2.4253697951 65.9982142697 B B (2) 29 15 2.7415960855 74.6032404029 A A (1) 30 16 2.7659765133 75.2666710705 A A (1) 31 34 2.8973644515 78.8419482575 B B (2) 32 17 3.2463863141 88.3393946742 A A (1) 33 35 3.2853435463 89.3994836397 B B (2) 34 36 3.4332447731 93.4241139768 B B (2) 35 18 3.5350888972 96.1954564510 A A (1) 36 37 3.8922917297 105.9155202227 B B (2) 37 19 3.9353605440 107.0874919521 A A (1) 38 38 4.2344488145 115.2261649910 B B (2) VSCF finished. @CHECKOUT-I, Total execution time : 0.1600 seconds. in runit xvscf 0 GETMEM: Allocated 152 MB of memory in. Full RHF integral transformation Transformation of IIII integrals : 1 pass through the AO integral file was required. 31002 AO integrals were read. 36290 MO integrals were written to HF2. Transformation of IIJJ integrals : 1 pass through the AO integral file was required. 30812 AO integrals were read. 36100 MO integrals were written to HF2. Transformation of IJIJ integrals : 1 pass through the AO integral file was required. 55925 AO integrals were read. 65341 MO integrals were written to HF2. Summary of active molecular orbitals: ------------------------------------------------------------------------ Index Eigenvalue Symmetry Index Eigenvalue Symmetry ------------------------------------------------------------------------ 1 -20.6242927 1 20 2.7659765 1 2 -1.4678855 1 21 3.2463863 1 3 -0.6995001 1 22 3.5350889 1 4 -0.5989505 1 23 3.9353605 1 5 -0.5120549 1 24 0.1919672 2 6 -20.6240049 2 25 0.3030572 2 7 -1.2067220 2 26 0.8176635 2 8 -0.7036507 2 27 1.1182784 2 9 -0.4749626 2 28 1.2141179 2 10 0.1874011 1 29 1.2813901 2 11 0.8195703 1 30 1.4626364 2 12 1.1399019 1 31 1.6416712 2 13 1.1531849 1 32 2.0073328 2 14 1.3428080 1 33 2.4253698 2 15 1.5112256 1 34 2.8973645 2 16 1.6763239 1 35 3.2853435 2 17 1.9515077 1 36 3.4332448 2 18 2.4182612 1 37 3.8922917 2 19 2.7415961 1 38 4.2344488 2 ------------------------------------------------------------------------ @CHECKOUT-I, Total execution time : 0.1300 seconds. in runit xvtran 0 GETMEM: Allocated 152 MB of memory in. Processing integrals for CCSD calculation. @GMOIAA-I, Processing MO integrals for spin case AA. @GMOIAA-I, Generation of integral list completed. TYPE NUMBER ---- -------- PPPP 47580 PPPH 56760 PPHH 17161 PHPH 9825 PHHH 5870 HHHH 535 TOTAL 137731 compressed abcd list will be used compressed abcd list will be used @FORMT2-I, Second-order MBPT correlation energies: ---------------------------------------------- E(SCF) = -150.783610494256 a.u. E2(AA) = -0.050039198758 a.u. E2(AB) = -0.291217066829 a.u. E2(TOT) = -0.391295464345 a.u. Total MBPT(2) energy = -151.174905958601 a.u. ---------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.04726 [ 3 3 25 25]-0.03410 [ 4 3 25 25]-0.02886 [ 3 4 25 25]-0.02886 [ 4 4 25 24] 0.02515 [ 4 4 24 25] 0.02515 [ 5 5 27 27]-0.02328 [ 9 9 12 12]-0.02115 [ 5 5 25 25]-0.02095 [ 5 4 27 25] 0.02073 [ 4 5 25 27] 0.02073 [ 9 4 12 25] 0.01874 [ 4 9 25 12] 0.01874 [ 9 3 12 25] 0.01765 [ 3 9 25 12] 0.01765 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.2793851479. ----------------------------------------------------------------------------- @CHECKOUT-I, Total execution time : 0.0600 seconds. in runit xintprc 0 GETMEM: Allocated 152 MB of memory in. CCSD energy will be calculated. Correlation energies computed from initial T amplitudes: Initial T amplitudes: Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.04726 [ 3 3 25 25]-0.03410 [ 4 3 25 25]-0.02886 [ 3 4 25 25]-0.02886 [ 4 4 25 24] 0.02515 [ 4 4 24 25] 0.02515 [ 5 5 27 27]-0.02328 [ 9 9 12 12]-0.02115 [ 5 5 25 25]-0.02095 [ 5 4 27 25] 0.02073 [ 4 5 25 27] 0.02073 [ 9 4 12 25] 0.01874 [ 4 9 25 12] 0.01874 [ 9 3 12 25] 0.01765 [ 3 9 25 12] 0.01765 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.2793851479. ----------------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0500392 a.u. The AB contribution to the correlation energy is: -0.2912171 a.u. The total correlation energy is -0.391295464345 a.u. W(mnij) AB contribution = 0.0556996517 a.u. W(abef) AB contribution = 0.0618742191 a.u. W(mbej) AB contribution = -0.1462712688 a.u. After 1 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0002053026 0.0093832773 8 24 T2 AA 0.0000026625 0.0040708042 9 4 25 12 T2 AB 0.0000010824-0.0042144284 5 5 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0446870 a.u. The AB contribution to the correlation energy is: -0.3035148 a.u. The total correlation energy is -0.392888747559 a.u. Convergence information after 1 iterations: Largest element of residual vector : 0.93832773E-02. Largest element of DIIS residual : 0.93832773E-02. W(mnij) AB contribution = 0.0623219244 a.u. W(abef) AB contribution = 0.0685697968 a.u. W(mbej) AB contribution = -0.1748350102 a.u. After 2 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000322043 0.0016136575 8 24 T2 AA 0.0000003378-0.0003136016 3 2 26 25 T2 AB 0.0000005300-0.0049361962 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0442898 a.u. The AB contribution to the correlation energy is: -0.3137316 a.u. The total correlation energy is -0.402311120461 a.u. Convergence information after 2 iterations: Largest element of residual vector : -0.49361962E-02. Largest element of DIIS residual : -0.49823184E-02. W(mnij) AB contribution = 0.0683698456 a.u. W(abef) AB contribution = 0.0753383442 a.u. W(mbej) AB contribution = -0.1951435623 a.u. After 3 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000262899 0.0019453132 8 24 T2 AA 0.0000002782 0.0004769967 9 4 25 12 T2 AB 0.0000001702-0.0012722319 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0437027 a.u. The AB contribution to the correlation energy is: -0.3161565 a.u. The total correlation energy is -0.403561897805 a.u. Convergence information after 3 iterations: Largest element of residual vector : 0.19453132E-02. Largest element of DIIS residual : 0.13781989E-02. W(mnij) AB contribution = 0.0708979360 a.u. W(abef) AB contribution = 0.0781250892 a.u. W(mbej) AB contribution = -0.2047355747 a.u. After 4 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000060998 0.0004487852 8 24 T2 AA 0.0000000459 0.0000693715 5 3 25 24 T2 AB 0.0000000460-0.0003130454 5 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0434399 a.u. The AB contribution to the correlation energy is: -0.3179537 a.u. The total correlation energy is -0.404833546221 a.u. Convergence information after 4 iterations: Largest element of residual vector : 0.44878522E-03. Largest element of DIIS residual : -0.25040232E-03. W(mnij) AB contribution = 0.0711651281 a.u. W(abef) AB contribution = 0.0784815298 a.u. W(mbej) AB contribution = -0.2058742754 a.u. After 5 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000035606-0.0002521482 8 25 T2 AA 0.0000000110 0.0000256783 5 4 25 24 T2 AB 0.0000000121 0.0000903147 5 4 25 24 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433905 a.u. The AB contribution to the correlation energy is: -0.3181213 a.u. The total correlation energy is -0.404902261734 a.u. Convergence information after 5 iterations: Largest element of residual vector : -0.25214817E-03. Largest element of DIIS residual : -0.19679766E-03. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01502 [ 4 14 ] 0.01034 [ 4 17 ]-0.00800 [ 3 13 ]-0.00761 [ 4 12 ]-0.00730 [ 3 18 ] 0.00729 [ 5 14 ] 0.00642 [ 3 10 ] 0.00611 [ 5 11 ] 0.00585 [ 9 24 ]-0.00583 [ 3 14 ] 0.00567 [ 2 10 ]-0.00517 [ 8 27 ] 0.00510 [ 7 25 ]-0.00495 [ 9 26 ] 0.00490 ----------------------------------------------------------------------------- Norm of T1AA vector ( 130 symmetry allowed elements): 0.0353300022. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05925 [ 3 3 25 25]-0.03876 [ 4 3 25 25]-0.03506 [ 3 4 25 25]-0.03506 [ 4 4 25 24] 0.03256 [ 4 4 24 25] 0.03256 [ 5 5 25 25]-0.03000 [ 5 5 27 27]-0.02438 [ 5 4 25 25]-0.02408 [ 4 5 25 25]-0.02408 [ 5 5 24 24]-0.02205 [ 4 4 24 24]-0.02197 [ 9 9 12 12]-0.02169 [ 5 4 24 25] 0.02028 [ 4 5 25 24] 0.02028 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.3135391851. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0712111211 a.u. W(abef) AB contribution = 0.0785513604 a.u. W(mbej) AB contribution = -0.2060821337 a.u. After 6 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000013153-0.0000944934 8 25 T2 AA 0.0000000044-0.0000071406 4 3 25 24 T2 AB 0.0000000046 0.0000357863 3 3 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433832 a.u. The AB contribution to the correlation energy is: -0.3181476 a.u. The total correlation energy is -0.404914029471 a.u. Convergence information after 6 iterations: Largest element of residual vector : -0.94493399E-04. Largest element of DIIS residual : -0.56128435E-04. W(mnij) AB contribution = 0.0711881484 a.u. W(abef) AB contribution = 0.0785294539 a.u. W(mbej) AB contribution = -0.2060070407 a.u. After 7 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000006276-0.0000485844 9 24 T2 AA 0.0000000022-0.0000045049 4 3 25 24 T2 AB 0.0000000016 0.0000126673 3 3 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433870 a.u. The AB contribution to the correlation energy is: -0.3181378 a.u. The total correlation energy is -0.404911838552 a.u. Convergence information after 7 iterations: Largest element of residual vector : -0.48584419E-04. Largest element of DIIS residual : 0.30474204E-04. W(mnij) AB contribution = 0.0711902641 a.u. W(abef) AB contribution = 0.0785317997 a.u. W(mbej) AB contribution = -0.2060100287 a.u. After 8 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000002527 0.0000238670 9 25 T2 AA 0.0000000007-0.0000018077 4 3 25 24 T2 AB 0.0000000007 0.0000047392 4 3 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433879 a.u. The AB contribution to the correlation energy is: -0.3181363 a.u. The total correlation energy is -0.404912193068 a.u. Convergence information after 8 iterations: Largest element of residual vector : 0.23866995E-04. Largest element of DIIS residual : 0.18483259E-04. W(mnij) AB contribution = 0.0711883573 a.u. W(abef) AB contribution = 0.0785289627 a.u. W(mbej) AB contribution = -0.2060015824 a.u. After 9 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000001364 0.0000127623 9 25 T2 AA 0.0000000003-0.0000004728 4 3 25 24 T2 AB 0.0000000003-0.0000034347 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433885 a.u. The AB contribution to the correlation energy is: -0.3181357 a.u. The total correlation energy is -0.404912672159 a.u. Convergence information after 9 iterations: Largest element of residual vector : 0.12762286E-04. Largest element of DIIS residual : 0.83815378E-05. W(mnij) AB contribution = 0.0711893807 a.u. W(abef) AB contribution = 0.0785300867 a.u. W(mbej) AB contribution = -0.2060048251 a.u. After 10 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000726 0.0000071180 9 25 T2 AA 0.0000000002 0.0000003635 5 3 25 24 T2 AB 0.0000000002-0.0000016172 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433884 a.u. The AB contribution to the correlation energy is: -0.3181359 a.u. The total correlation energy is -0.404912712033 a.u. Convergence information after 10 iterations: Largest element of residual vector : 0.71180278E-05. Largest element of DIIS residual : 0.28501168E-05. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01520 [ 4 14 ] 0.01034 [ 4 17 ]-0.00799 [ 3 13 ]-0.00760 [ 3 18 ] 0.00730 [ 4 12 ]-0.00730 [ 5 14 ] 0.00641 [ 9 24 ]-0.00614 [ 3 10 ] 0.00611 [ 5 11 ] 0.00585 [ 3 14 ] 0.00567 [ 2 10 ]-0.00515 [ 8 27 ] 0.00513 [ 7 25 ]-0.00497 [ 9 26 ] 0.00493 ----------------------------------------------------------------------------- Norm of T1AA vector ( 130 symmetry allowed elements): 0.0354985300. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05924 [ 3 3 25 25]-0.03866 [ 4 3 25 25]-0.03503 [ 3 4 25 25]-0.03503 [ 4 4 25 24] 0.03256 [ 4 4 24 25] 0.03256 [ 5 5 25 25]-0.03001 [ 5 5 27 27]-0.02438 [ 5 4 25 25]-0.02414 [ 4 5 25 25]-0.02414 [ 5 5 24 24]-0.02207 [ 4 4 24 24]-0.02198 [ 9 9 12 12]-0.02169 [ 5 4 24 25] 0.02033 [ 4 5 25 24] 0.02033 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.3134966436. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0711892624 a.u. W(abef) AB contribution = 0.0785299263 a.u. W(mbej) AB contribution = -0.2060044602 a.u. After 11 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000236 0.0000017438 9 25 T2 AA 0.0000000001 0.0000002200 5 3 25 24 T2 AB 0.0000000001-0.0000008967 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433884 a.u. The AB contribution to the correlation energy is: -0.3181361 a.u. The total correlation energy is -0.404912834157 a.u. Convergence information after 11 iterations: Largest element of residual vector : 0.17437667E-05. Largest element of DIIS residual : 0.79969223E-06. W(mnij) AB contribution = 0.0711893560 a.u. W(abef) AB contribution = 0.0785301273 a.u. W(mbej) AB contribution = -0.2060050559 a.u. After 12 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000070 0.0000005640 9 25 T2 AA 0.0000000000 0.0000000737 5 3 25 24 T2 AB 0.0000000000 0.0000001632 5 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433883 a.u. The AB contribution to the correlation energy is: -0.3181361 a.u. The total correlation energy is -0.404912805117 a.u. Convergence information after 12 iterations: Largest element of residual vector : 0.56402850E-06. Largest element of DIIS residual : -0.29197039E-06. W(mnij) AB contribution = 0.0711893144 a.u. W(abef) AB contribution = 0.0785300828 a.u. W(mbej) AB contribution = -0.2060049250 a.u. After 13 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000019-0.0000001290 4 10 T2 AA 0.0000000000-0.0000000209 9 4 25 12 T2 AB 0.0000000000-0.0000000940 5 5 24 24 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433883 a.u. The AB contribution to the correlation energy is: -0.3181361 a.u. The total correlation energy is -0.404912799453 a.u. Convergence information after 13 iterations: Largest element of residual vector : -0.12895033E-06. Largest element of DIIS residual : -0.83770193E-07. W(mnij) AB contribution = 0.0711892945 a.u. W(abef) AB contribution = 0.0785300608 a.u. W(mbej) AB contribution = -0.2060048503 a.u. After 14 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000010 0.0000000652 9 25 T2 AA 0.0000000000-0.0000000087 9 4 25 12 T2 AB 0.0000000000 0.0000000288 5 5 24 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433883 a.u. The AB contribution to the correlation energy is: -0.3181361 a.u. The total correlation energy is -0.404912793876 a.u. Convergence information after 14 iterations: Largest element of residual vector : 0.65158456E-07. Largest element of DIIS residual : 0.24533733E-07. W(mnij) AB contribution = 0.0711892855 a.u. W(abef) AB contribution = 0.0785300479 a.u. W(mbej) AB contribution = -0.2060048087 a.u. After 15 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000003 0.0000000214 9 25 T2 AA 0.0000000000 0.0000000016 8 4 25 10 T2 AB 0.0000000000-0.0000000081 5 5 24 24 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433883 a.u. The AB contribution to the correlation energy is: -0.3181361 a.u. The total correlation energy is -0.404912793276 a.u. Convergence information after 15 iterations: Largest element of residual vector : 0.21375493E-07. Largest element of DIIS residual : 0.16314394E-07. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01520 [ 4 14 ] 0.01034 [ 4 17 ]-0.00799 [ 3 13 ]-0.00760 [ 3 18 ] 0.00730 [ 4 12 ]-0.00730 [ 5 14 ] 0.00641 [ 9 24 ]-0.00615 [ 3 10 ] 0.00611 [ 5 11 ] 0.00585 [ 3 14 ] 0.00567 [ 2 10 ]-0.00515 [ 8 27 ] 0.00513 [ 7 25 ]-0.00497 [ 9 26 ] 0.00493 ----------------------------------------------------------------------------- Norm of T1AA vector ( 130 symmetry allowed elements): 0.0354983550. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05925 [ 3 3 25 25]-0.03866 [ 4 3 25 25]-0.03503 [ 3 4 25 25]-0.03503 [ 4 4 25 24] 0.03256 [ 4 4 24 25] 0.03256 [ 5 5 25 25]-0.03001 [ 5 5 27 27]-0.02438 [ 5 4 25 25]-0.02413 [ 4 5 25 25]-0.02413 [ 5 5 24 24]-0.02207 [ 4 4 24 24]-0.02198 [ 9 9 12 12]-0.02169 [ 5 4 24 25] 0.02033 [ 4 5 25 24] 0.02033 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.3134969749. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0711892852 a.u. W(abef) AB contribution = 0.0785300467 a.u. W(mbej) AB contribution = -0.2060048052 a.u. After 16 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000001 0.0000000095 9 25 T2 AA 0.0000000000-0.0000000008 5 4 25 24 T2 AB 0.0000000000-0.0000000030 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433883 a.u. The AB contribution to the correlation energy is: -0.3181361 a.u. The total correlation energy is -0.404912794271 a.u. Convergence information after 16 iterations: Largest element of residual vector : 0.94695632E-08. Largest element of DIIS residual : 0.67322486E-08. W(mnij) AB contribution = 0.0711892868 a.u. W(abef) AB contribution = 0.0785300487 a.u. W(mbej) AB contribution = -0.2060048112 a.u. After 17 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000001 0.0000000062 9 25 T2 AA 0.0000000000-0.0000000004 5 3 27 25 T2 AB 0.0000000000-0.0000000015 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433883 a.u. The AB contribution to the correlation energy is: -0.3181361 a.u. The total correlation energy is -0.404912794634 a.u. Convergence information after 17 iterations: Largest element of residual vector : 0.62363988E-08. Largest element of DIIS residual : 0.38566791E-08. W(mnij) AB contribution = 0.0711892876 a.u. W(abef) AB contribution = 0.0785300496 a.u. W(mbej) AB contribution = -0.2060048142 a.u. After 18 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000023 9 25 T2 AA 0.0000000000 0.0000000001 9 5 25 12 T2 AB 0.0000000000-0.0000000012 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433883 a.u. The AB contribution to the correlation energy is: -0.3181361 a.u. The total correlation energy is -0.404912795107 a.u. Convergence information after 18 iterations: Largest element of residual vector : 0.23156535E-08. Largest element of DIIS residual : 0.14314266E-08. W(mnij) AB contribution = 0.0711892879 a.u. W(abef) AB contribution = 0.0785300501 a.u. W(mbej) AB contribution = -0.2060048156 a.u. After 19 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000013 9 25 T2 AA 0.0000000000 0.0000000000 9 5 25 12 T2 AB 0.0000000000-0.0000000003 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433883 a.u. The AB contribution to the correlation energy is: -0.3181361 a.u. The total correlation energy is -0.404912795187 a.u. Convergence information after 19 iterations: Largest element of residual vector : 0.12772047E-08. Largest element of DIIS residual : 0.70291339E-09. W(mnij) AB contribution = 0.0711892880 a.u. W(abef) AB contribution = 0.0785300501 a.u. W(mbej) AB contribution = -0.2060048158 a.u. After 20 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000005 9 25 T2 AA 0.0000000000 0.0000000000 9 4 25 12 T2 AB 0.0000000000 0.0000000001 5 5 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433883 a.u. The AB contribution to the correlation energy is: -0.3181361 a.u. The total correlation energy is -0.404912795218 a.u. Convergence information after 20 iterations: Largest element of residual vector : 0.46868731E-09. Largest element of DIIS residual : -0.32173920E-09. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01520 [ 4 14 ] 0.01034 [ 4 17 ]-0.00799 [ 3 13 ]-0.00760 [ 3 18 ] 0.00730 [ 4 12 ]-0.00730 [ 5 14 ] 0.00641 [ 9 24 ]-0.00615 [ 3 10 ] 0.00611 [ 5 11 ] 0.00585 [ 3 14 ] 0.00567 [ 2 10 ]-0.00515 [ 8 27 ] 0.00513 [ 7 25 ]-0.00497 [ 9 26 ] 0.00493 ----------------------------------------------------------------------------- Norm of T1AA vector ( 130 symmetry allowed elements): 0.0354983676. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05925 [ 3 3 25 25]-0.03866 [ 4 3 25 25]-0.03503 [ 3 4 25 25]-0.03503 [ 4 4 25 24] 0.03256 [ 4 4 24 25] 0.03256 [ 5 5 25 25]-0.03001 [ 5 5 27 27]-0.02438 [ 5 4 25 25]-0.02413 [ 4 5 25 25]-0.02413 [ 5 5 24 24]-0.02207 [ 4 4 24 24]-0.02198 [ 9 9 12 12]-0.02169 [ 5 4 24 25] 0.02033 [ 4 5 25 24] 0.02033 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.3134969822. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0711892879 a.u. W(abef) AB contribution = 0.0785300501 a.u. W(mbej) AB contribution = -0.2060048157 a.u. After 21 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000002 9 25 T2 AA 0.0000000000 0.0000000000 4 3 25 24 T2 AB 0.0000000000 0.0000000001 5 5 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433883 a.u. The AB contribution to the correlation energy is: -0.3181361 a.u. The total correlation energy is -0.404912795203 a.u. Convergence information after 21 iterations: Largest element of residual vector : 0.20006384E-09. Largest element of DIIS residual : -0.75209615E-10. W(mnij) AB contribution = 0.0711892879 a.u. W(abef) AB contribution = 0.0785300500 a.u. W(mbej) AB contribution = -0.2060048155 a.u. After 22 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000-0.0000000001 9 24 T2 AA 0.0000000000 0.0000000000 4 3 25 24 T2 AB 0.0000000000 0.0000000000 5 5 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433883 a.u. The AB contribution to the correlation energy is: -0.3181361 a.u. The total correlation energy is -0.404912795189 a.u. Convergence information after 22 iterations: Largest element of residual vector : -0.51675240E-10. Largest element of DIIS residual : -0.23992575E-10. Amplitude equations converged in 22iterations. The AA contribution to the correlation energy is: -0.0433883 a.u. The AB contribution to the correlation energy is: -0.3181361 a.u. The total correlation energy is -0.404912795184 a.u. The CC iterations have converged. Summary of iterative solution of CC equations ----------------------------------------------------------- Correlation Total Iteration Energy Energy ----------------------------------------------------------- 0 -0.391295464345 -151.174905958601 DIIS 1 -0.392888747559 -151.176499241814 DIIS 2 -0.402311120461 -151.185921614717 DIIS 3 -0.403561897805 -151.187172392061 DIIS 4 -0.404833546221 -151.188444040477 DIIS 5 -0.404902261734 -151.188512755990 DIIS 6 -0.404914029471 -151.188524523727 DIIS 7 -0.404911838552 -151.188522332808 DIIS 8 -0.404912193068 -151.188522687324 DIIS 9 -0.404912672159 -151.188523166415 DIIS 10 -0.404912712033 -151.188523206289 DIIS 11 -0.404912834157 -151.188523328413 DIIS 12 -0.404912805117 -151.188523299373 DIIS 13 -0.404912799453 -151.188523293709 DIIS 14 -0.404912793876 -151.188523288132 DIIS 15 -0.404912793276 -151.188523287532 DIIS 16 -0.404912794271 -151.188523288527 DIIS 17 -0.404912794634 -151.188523288890 DIIS 18 -0.404912795107 -151.188523289363 DIIS 19 -0.404912795187 -151.188523289443 DIIS 20 -0.404912795218 -151.188523289474 DIIS 21 -0.404912795203 -151.188523289459 DIIS 22 -0.404912795184 -151.188523289440 DIIS ----------------------------------------------------------- A miracle has come to pass. The CC iterations have converged. @CHECKOUT-I, Total execution time : 2.8600 seconds. in runit xvcc 0 GETMEM: Allocated 152 MB of memory in. there are 1 more gradients @CHECKOUT-I, Total execution time : 0.0100 seconds. in runit xsymcor 0 1 O 8 15.99491 2 O 8 15.99491 3 H 1 1.00783 4 H 1 1.00783 Rotational constants (in cm-1): 0.8513142966 0.8841015626 9.9850435247 Rotational constants (in MHz): 25521.7641258971 26504.7017719751 299344.1160867904 ******************************************************************************** The full molecular point group is C2 . The largest Abelian subgroup of the full molecular point group is C2 . The computational point group is C2 . ******************************************************************************** There are 38 basis functions. @GEOPT-W, Archive file not created for single-point calculation. in runit xjoda 0 One- and two-electron integrals over symmetry-adapted AOs are calculated. Spherical harmonics are used. Integrals less than 0.10E-13 are neglected. Nuclear repulsion energy : 36.7818834856 a.u. required memory for a1 array 4027556 words required memory for a2 array 2092120 words GETMEM: Allocated 30 MB of memory in. @MOLECU-I, One electron integrals required 0.01000 seconds. @TWOEL-I, 31002 integrals of symmetry type I I I I @TWOEL-I, 55925 integrals of symmetry type I J I J @TWOEL-I, 30812 integrals of symmetry type I I J J @TWOEL-I, Total number of 2-e integrals 117739. @MOLECU-I, Two electron integrals required 0.33000 seconds. @CHECKOUT-I, Total execution time : 0.3500 seconds. in runit xvmol 0 GETMEM: Allocated 152 MB of memory in. @CHECKOUT-I, Total execution time : 0.0100 seconds. in runit xvmol2ja 0 There are 38 functions in the AO basis. There are 2 irreducible representations. Irrep # of functions 1 19 2 19 Parameters for SCF calculation: SCF reference function: RHF Maximum number of iterations: 150 Full symmetry point group: C2 Computational point group: C2 Initial density matrix: MOREAD SCF convergence tolerance: 10**(-10) DIIS convergence acceleration: ON Latest start for DIIS: 8 DIIS order: 6 Memory information: 122531 words required. Fock matrices are constructed from AO integral file. GETMEM: Allocated 0 MB of memory in. Initialization and symmetry analysis required 0.000 seconds. @INITGES-I, Occupancies from core Hamiltonian: Alpha population by irrep: 5 4 Beta population by irrep: 5 4 -------------------------------------------------------------------- Iteration Total Energy Largest Density Difference -------------------------------------------------------------------- processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 0 36.7818834856 0.0000000000D+00 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 1 -139.4535408944 0.4618841658D+01 largest error matrix element: 0.1880108683D+01 norm of error vector: 0.7743700108D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 2 -142.7153456344 0.4337242585D+01 largest error matrix element: -0.1474269604D+01 norm of error vector: 0.6998221061D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 3 -148.1475547819 0.4219182142D+01 largest error matrix element: -0.1128349180D+01 norm of error vector: 0.4957922481D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 4 -149.9632546685 0.1628596360D+01 largest error matrix element: -0.7130491889D+00 norm of error vector: 0.2948273295D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 5 -150.5853370318 0.6893469974D+00 largest error matrix element: 0.3543207820D+00 norm of error vector: 0.1492930587D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 6 -150.7370452805 0.4268083408D+00 largest error matrix element: -0.1907636753D+00 norm of error vector: 0.7223882211D+00 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 7 -150.7730956401 0.1777837830D+00 largest error matrix element: 0.8512492134D-01 norm of error vector: 0.3454512115D+00 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 8 -150.7835681374 0.6640627676D-01 largest error matrix element: 0.8048450990D-03 norm of error vector: 0.4303747801D-02 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 9 -150.7835752977 0.1010719454D-02 largest error matrix element: 0.4574492728D-03 norm of error vector: 0.1471720927D-02 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 10 -150.7835763629 0.6660133653D-03 largest error matrix element: -0.1889461804D-03 norm of error vector: 0.4265286691D-03 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 11 -150.7835764645 0.2929258625D-03 largest error matrix element: -0.7497745875D-04 norm of error vector: 0.1605652833D-03 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 12 -150.7835764828 0.1571595025D-03 largest error matrix element: -0.1547068882D-04 norm of error vector: 0.4352983953D-04 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 13 -150.7835764840 0.3389381299D-04 largest error matrix element: 0.2740499610D-05 norm of error vector: 0.8607071448D-05 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 14 -150.7835764840 0.6728999462D-05 largest error matrix element: -0.4251018186D-06 norm of error vector: 0.1914306668D-05 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 15 -150.7835764840 0.4832574962D-06 largest error matrix element: 0.9020620635D-07 norm of error vector: 0.5375016951D-06 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 16 -150.7835764840 0.1848133950D-06 largest error matrix element: -0.1998168628D-07 norm of error vector: 0.8750358215D-07 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 17 -150.7835764840 0.2139870747D-07 largest error matrix element: -0.6068032592D-08 norm of error vector: 0.2974778425D-07 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 18 -150.7835764840 0.6439038303D-08 largest error matrix element: -0.2324374758D-08 norm of error vector: 0.9467393298D-08 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 19 -150.7835764840 0.3423773619D-08 largest error matrix element: 0.8495480290D-09 norm of error vector: 0.2230589253D-08 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 20 -150.7835764840 0.1302834354D-08 largest error matrix element: -0.3231596719D-09 norm of error vector: 0.7126770989D-09 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 21 -150.7835764840 0.4756732300D-09 largest error matrix element: 0.1383252007D-09 norm of error vector: 0.3108812933D-09 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 22 -150.7835764840 0.2675167032D-09 largest error matrix element: -0.3517029641D-10 norm of error vector: 0.9884253418D-10 current occupation vector 5 4 5 4 SCF has converged. processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. E(SCF)= -150.7835764840 0.7868871527D-10 Eigenvector printing suppressed. @PUTMOS-I, Writing converged MOs to NEWMOS. @PUTMOS-I, Symmetry 1 Full 4 Partial 3 @PUTMOS-I, Symmetry 2 Full 4 Partial 3 @PUTMOS-I, NEWMOS already exists and will be deleted. @PRJDEN-I, Analyzing reference function density. Trace of projected alpha density matrix = 1.000000000 Alpha part of wavefunction is symmetric. ORBITAL EIGENVALUES (ALPHA) (1H = 27.2116089 eV) MO # E(hartree) E(eV) FULLSYM COMPSYM ---- -------------------- -------------------- ------- --------- 1 1 -20.6243162026 -561.2208260609 A A (1) 2 20 -20.6240284903 -561.2129969460 B B (2) 3 2 -1.4677484208 -39.9397959705 A A (1) 4 21 -1.2066022688 -32.8335890196 B B (2) 5 22 -0.7035634523 -19.1450934911 B B (2) 6 3 -0.6993558776 -19.0305986151 A A (1) 7 4 -0.5989011677 -16.2970643377 A A (1) 8 5 -0.5120333503 -13.9332512656 A A (1) 9 23 -0.4749259480 -12.9234991479 B B (2) +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 10 6 0.1873478079 5.0980352743 A A (1) 11 24 0.1919063837 5.2220814551 B B (2) 12 25 0.3029854111 8.2447205041 B B (2) 13 26 0.8173617467 22.2417281690 B B (2) 14 7 0.8192692296 22.2936338492 A A (1) 15 27 1.1183010189 30.4307699447 B B (2) 16 8 1.1399376019 31.0195361780 A A (1) 17 9 1.1531646359 31.3794650537 A A (1) 18 28 1.2141674458 33.0394496589 B B (2) 19 29 1.2814469095 34.8702321099 B B (2) 20 10 1.3427910491 36.5395048460 A A (1) 21 30 1.4625670302 39.7988019955 B B (2) 22 11 1.5112144101 41.1225754710 A A (1) 23 31 1.6416010955 44.6706069580 B B (2) 24 12 1.6763701046 45.6167276364 A A (1) 25 13 1.9513476290 53.0993084823 A A (1) 26 32 2.0074526359 54.6260159878 B B (2) 27 14 2.4175107842 65.7843579402 A A (1) 28 33 2.4245347439 65.9754911840 B B (2) 29 15 2.7414402245 74.5989991742 A A (1) 30 16 2.7658882877 75.2642703082 A A (1) 31 34 2.8972413657 78.8385988930 B B (2) 32 17 3.2460753212 88.3309320561 A A (1) 33 35 3.2849966329 89.3900435699 B B (2) 34 36 3.4330082128 93.4176767924 B B (2) 35 18 3.5348013135 96.1876308360 A A (1) 36 37 3.8921446901 105.9115190367 B B (2) 37 19 3.9349476193 107.0762556058 A A (1) 38 38 4.2341680070 115.2185237680 B B (2) VSCF finished. @CHECKOUT-I, Total execution time : 0.1500 seconds. in runit xvscf 0 GETMEM: Allocated 152 MB of memory in. Full RHF integral transformation Transformation of IIII integrals : 1 pass through the AO integral file was required. 31002 AO integrals were read. 36290 MO integrals were written to HF2. Transformation of IIJJ integrals : 1 pass through the AO integral file was required. 30812 AO integrals were read. 36100 MO integrals were written to HF2. Transformation of IJIJ integrals : 1 pass through the AO integral file was required. 55925 AO integrals were read. 65341 MO integrals were written to HF2. Summary of active molecular orbitals: ------------------------------------------------------------------------ Index Eigenvalue Symmetry Index Eigenvalue Symmetry ------------------------------------------------------------------------ 1 -20.6243162 1 20 2.7658883 1 2 -1.4677484 1 21 3.2460753 1 3 -0.6993559 1 22 3.5348013 1 4 -0.5989012 1 23 3.9349476 1 5 -0.5120334 1 24 0.1919064 2 6 -20.6240285 2 25 0.3029854 2 7 -1.2066023 2 26 0.8173617 2 8 -0.7035635 2 27 1.1183010 2 9 -0.4749259 2 28 1.2141674 2 10 0.1873478 1 29 1.2814469 2 11 0.8192692 1 30 1.4625670 2 12 1.1399376 1 31 1.6416011 2 13 1.1531646 1 32 2.0074526 2 14 1.3427910 1 33 2.4245347 2 15 1.5112144 1 34 2.8972414 2 16 1.6763701 1 35 3.2849966 2 17 1.9513476 1 36 3.4330082 2 18 2.4175108 1 37 3.8921447 2 19 2.7414402 1 38 4.2341680 2 ------------------------------------------------------------------------ @CHECKOUT-I, Total execution time : 0.1300 seconds. in runit xvtran 0 GETMEM: Allocated 152 MB of memory in. Processing integrals for CCSD calculation. @GMOIAA-I, Processing MO integrals for spin case AA. @GMOIAA-I, Generation of integral list completed. TYPE NUMBER ---- -------- PPPP 47580 PPPH 56760 PPHH 17161 PHPH 9825 PHHH 5870 HHHH 535 TOTAL 137731 compressed abcd list will be used compressed abcd list will be used @FORMT2-I, Second-order MBPT correlation energies: ---------------------------------------------- E(SCF) = -150.783576484017 a.u. E2(AA) = -0.050042320035 a.u. E2(AB) = -0.291245991560 a.u. E2(TOT) = -0.391330631629 a.u. Total MBPT(2) energy = -151.174907115646 a.u. ---------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.04727 [ 3 3 25 25]-0.03411 [ 4 3 25 25]-0.02887 [ 3 4 25 25]-0.02887 [ 4 4 25 24] 0.02515 [ 4 4 24 25] 0.02515 [ 5 5 27 27]-0.02329 [ 9 9 12 12]-0.02121 [ 5 5 25 25]-0.02096 [ 5 4 27 25] 0.02074 [ 4 5 25 27] 0.02074 [ 9 4 12 25] 0.01877 [ 4 9 25 12] 0.01877 [ 9 3 12 25] 0.01767 [ 3 9 25 12] 0.01767 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.2794263637. ----------------------------------------------------------------------------- @CHECKOUT-I, Total execution time : 0.0600 seconds. in runit xintprc 0 GETMEM: Allocated 152 MB of memory in. CCSD energy will be calculated. Correlation energies computed from initial T amplitudes: Initial T amplitudes: Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.04727 [ 3 3 25 25]-0.03411 [ 4 3 25 25]-0.02887 [ 3 4 25 25]-0.02887 [ 4 4 25 24] 0.02515 [ 4 4 24 25] 0.02515 [ 5 5 27 27]-0.02329 [ 9 9 12 12]-0.02121 [ 5 5 25 25]-0.02096 [ 5 4 27 25] 0.02074 [ 4 5 25 27] 0.02074 [ 9 4 12 25] 0.01877 [ 4 9 25 12] 0.01877 [ 9 3 12 25] 0.01767 [ 3 9 25 12] 0.01767 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.2794263637. ----------------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0500423 a.u. The AB contribution to the correlation energy is: -0.2912460 a.u. The total correlation energy is -0.391330631629 a.u. W(mnij) AB contribution = 0.0557113130 a.u. W(abef) AB contribution = 0.0618908896 a.u. W(mbej) AB contribution = -0.1463040586 a.u. After 1 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0002053932 0.0093880337 8 24 T2 AA 0.0000026638 0.0040785687 9 4 25 12 T2 AB 0.0000010828-0.0042164558 5 5 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0446874 a.u. The AB contribution to the correlation energy is: -0.3035409 a.u. The total correlation energy is -0.392915695868 a.u. Convergence information after 1 iterations: Largest element of residual vector : 0.93880337E-02. Largest element of DIIS residual : 0.93880337E-02. W(mnij) AB contribution = 0.0623341787 a.u. W(abef) AB contribution = 0.0685871528 a.u. W(mbej) AB contribution = -0.1748748389 a.u. After 2 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000322256 0.0016153761 8 24 T2 AA 0.0000003379-0.0003136536 3 2 26 25 T2 AB 0.0000005303-0.0049383614 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0442903 a.u. The AB contribution to the correlation energy is: -0.3137628 a.u. The total correlation energy is -0.402343433666 a.u. Convergence information after 2 iterations: Largest element of residual vector : -0.49383614E-02. Largest element of DIIS residual : -0.49845158E-02. W(mnij) AB contribution = 0.0683854088 a.u. W(abef) AB contribution = 0.0753598076 a.u. W(mbej) AB contribution = -0.1951948384 a.u. After 3 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000263155 0.0019467975 8 24 T2 AA 0.0000002784 0.0004778390 9 4 25 12 T2 AB 0.0000001703-0.0012729997 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0437030 a.u. The AB contribution to the correlation energy is: -0.3161884 a.u. The total correlation energy is -0.403594414216 a.u. Convergence information after 3 iterations: Largest element of residual vector : 0.19467975E-02. Largest element of DIIS residual : 0.13789621E-02. W(mnij) AB contribution = 0.0709163134 a.u. W(abef) AB contribution = 0.0781498000 a.u. W(mbej) AB contribution = -0.2047976613 a.u. After 4 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000061085 0.0004492473 8 24 T2 AA 0.0000000460 0.0000695083 5 3 25 24 T2 AB 0.0000000460-0.0003133545 4 5 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0434400 a.u. The AB contribution to the correlation energy is: -0.3179875 a.u. The total correlation energy is -0.404867371642 a.u. Convergence information after 4 iterations: Largest element of residual vector : 0.44924731E-03. Largest element of DIIS residual : -0.25058163E-03. W(mnij) AB contribution = 0.0711838177 a.u. W(abef) AB contribution = 0.0785066488 a.u. W(mbej) AB contribution = -0.2059376746 a.u. After 5 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000035657-0.0002524115 8 25 T2 AA 0.0000000110 0.0000257168 5 4 25 24 T2 AB 0.0000000121 0.0000903789 5 4 25 24 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433905 a.u. The AB contribution to the correlation energy is: -0.3181552 a.u. The total correlation energy is -0.404936182410 a.u. Convergence information after 5 iterations: Largest element of residual vector : -0.25241154E-03. Largest element of DIIS residual : -0.19697792E-03. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01503 [ 4 14 ] 0.01034 [ 4 17 ]-0.00800 [ 3 13 ]-0.00761 [ 3 18 ] 0.00730 [ 4 12 ]-0.00729 [ 5 14 ] 0.00642 [ 3 10 ] 0.00611 [ 5 11 ] 0.00586 [ 9 24 ]-0.00585 [ 3 14 ] 0.00567 [ 2 10 ]-0.00517 [ 8 27 ] 0.00509 [ 7 25 ]-0.00495 [ 9 26 ] 0.00491 ----------------------------------------------------------------------------- Norm of T1AA vector ( 130 symmetry allowed elements): 0.0353500608. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05927 [ 3 3 25 25]-0.03877 [ 4 3 25 25]-0.03507 [ 3 4 25 25]-0.03507 [ 4 4 25 24] 0.03256 [ 4 4 24 25] 0.03256 [ 5 5 25 25]-0.03002 [ 5 5 27 27]-0.02439 [ 5 4 25 25]-0.02409 [ 4 5 25 25]-0.02409 [ 5 5 24 24]-0.02207 [ 4 4 24 24]-0.02197 [ 9 9 12 12]-0.02175 [ 5 4 24 25] 0.02029 [ 4 5 25 24] 0.02029 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.3135945071. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0712298774 a.u. W(abef) AB contribution = 0.0785765733 a.u. W(mbej) AB contribution = -0.2061458197 a.u. After 6 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000013170-0.0000945630 8 25 T2 AA 0.0000000044-0.0000071657 4 3 25 24 T2 AB 0.0000000046 0.0000358104 3 3 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433832 a.u. The AB contribution to the correlation energy is: -0.3181816 a.u. The total correlation energy is -0.404947972749 a.u. Convergence information after 6 iterations: Largest element of residual vector : -0.94562953E-04. Largest element of DIIS residual : -0.56177808E-04. W(mnij) AB contribution = 0.0712068696 a.u. W(abef) AB contribution = 0.0785546273 a.u. W(mbej) AB contribution = -0.2060705986 a.u. After 7 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000006287-0.0000487300 9 24 T2 AA 0.0000000022-0.0000045105 4 3 25 24 T2 AB 0.0000000016 0.0000126834 3 3 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433870 a.u. The AB contribution to the correlation energy is: -0.3181717 a.u. The total correlation energy is -0.404945780469 a.u. Convergence information after 7 iterations: Largest element of residual vector : -0.48730027E-04. Largest element of DIIS residual : 0.30517051E-04. W(mnij) AB contribution = 0.0712089849 a.u. W(abef) AB contribution = 0.0785569722 a.u. W(mbej) AB contribution = -0.2060735775 a.u. After 8 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000002532 0.0000239242 9 25 T2 AA 0.0000000007-0.0000018138 4 3 25 24 T2 AB 0.0000000007 0.0000047454 4 3 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433879 a.u. The AB contribution to the correlation energy is: -0.3181702 a.u. The total correlation energy is -0.404946135538 a.u. Convergence information after 8 iterations: Largest element of residual vector : 0.23924186E-04. Largest element of DIIS residual : 0.18533815E-04. W(mnij) AB contribution = 0.0712070740 a.u. W(abef) AB contribution = 0.0785541293 a.u. W(mbej) AB contribution = -0.2060651125 a.u. After 9 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000001367 0.0000127894 9 25 T2 AA 0.0000000003-0.0000004731 4 3 25 24 T2 AB 0.0000000003-0.0000034441 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433885 a.u. The AB contribution to the correlation energy is: -0.3181696 a.u. The total correlation energy is -0.404946615293 a.u. Convergence information after 9 iterations: Largest element of residual vector : 0.12789410E-04. Largest element of DIIS residual : 0.83971224E-05. W(mnij) AB contribution = 0.0712080996 a.u. W(abef) AB contribution = 0.0785552558 a.u. W(mbej) AB contribution = -0.2060683623 a.u. After 10 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000727 0.0000071341 9 25 T2 AA 0.0000000002 0.0000003646 5 3 25 24 T2 AB 0.0000000002-0.0000016213 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433884 a.u. The AB contribution to the correlation energy is: -0.3181699 a.u. The total correlation energy is -0.404946655277 a.u. Convergence information after 10 iterations: Largest element of residual vector : 0.71340844E-05. Largest element of DIIS residual : 0.28566563E-05. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01521 [ 4 14 ] 0.01034 [ 4 17 ]-0.00800 [ 3 13 ]-0.00760 [ 3 18 ] 0.00730 [ 4 12 ]-0.00729 [ 5 14 ] 0.00642 [ 9 24 ]-0.00616 [ 3 10 ] 0.00612 [ 5 11 ] 0.00586 [ 3 14 ] 0.00566 [ 2 10 ]-0.00514 [ 8 27 ] 0.00513 [ 7 25 ]-0.00497 [ 9 26 ] 0.00493 ----------------------------------------------------------------------------- Norm of T1AA vector ( 130 symmetry allowed elements): 0.0355189822. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05926 [ 3 3 25 25]-0.03867 [ 4 3 25 25]-0.03504 [ 3 4 25 25]-0.03504 [ 4 4 25 24] 0.03256 [ 4 4 24 25] 0.03256 [ 5 5 25 25]-0.03003 [ 5 5 27 27]-0.02439 [ 5 4 25 25]-0.02415 [ 4 5 25 25]-0.02415 [ 5 5 24 24]-0.02208 [ 4 4 24 24]-0.02198 [ 9 9 12 12]-0.02175 [ 5 4 24 25] 0.02034 [ 4 5 25 24] 0.02034 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.3135518868. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0712079812 a.u. W(abef) AB contribution = 0.0785550952 a.u. W(mbej) AB contribution = -0.2060679973 a.u. After 11 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000237 0.0000017476 9 25 T2 AA 0.0000000001 0.0000002207 5 3 25 24 T2 AB 0.0000000001-0.0000008993 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433884 a.u. The AB contribution to the correlation energy is: -0.3181700 a.u. The total correlation energy is -0.404946777741 a.u. Convergence information after 11 iterations: Largest element of residual vector : 0.17476393E-05. Largest element of DIIS residual : 0.80174783E-06. W(mnij) AB contribution = 0.0712080752 a.u. W(abef) AB contribution = 0.0785552970 a.u. W(mbej) AB contribution = -0.2060685955 a.u. After 12 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000070 0.0000005654 9 25 T2 AA 0.0000000000 0.0000000740 5 3 25 24 T2 AB 0.0000000000 0.0000001636 5 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433883 a.u. The AB contribution to the correlation energy is: -0.3181701 a.u. The total correlation energy is -0.404946748687 a.u. Convergence information after 12 iterations: Largest element of residual vector : 0.56542514E-06. Largest element of DIIS residual : -0.29240787E-06. W(mnij) AB contribution = 0.0712080336 a.u. W(abef) AB contribution = 0.0785552525 a.u. W(mbej) AB contribution = -0.2060684647 a.u. After 13 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000019-0.0000001296 4 10 T2 AA 0.0000000000-0.0000000210 9 4 25 12 T2 AB 0.0000000000-0.0000000942 5 5 24 24 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433883 a.u. The AB contribution to the correlation energy is: -0.3181701 a.u. The total correlation energy is -0.404946743051 a.u. Convergence information after 13 iterations: Largest element of residual vector : -0.12956553E-06. Largest element of DIIS residual : -0.83984776E-07. W(mnij) AB contribution = 0.0712080137 a.u. W(abef) AB contribution = 0.0785552304 a.u. W(mbej) AB contribution = -0.2060683898 a.u. After 14 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000010 0.0000000654 9 25 T2 AA 0.0000000000-0.0000000087 9 4 25 12 T2 AB 0.0000000000 0.0000000289 5 5 25 24 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433883 a.u. The AB contribution to the correlation energy is: -0.3181700 a.u. The total correlation energy is -0.404946737470 a.u. Convergence information after 14 iterations: Largest element of residual vector : 0.65411902E-07. Largest element of DIIS residual : 0.24596697E-07. W(mnij) AB contribution = 0.0712080047 a.u. W(abef) AB contribution = 0.0785552175 a.u. W(mbej) AB contribution = -0.2060683482 a.u. After 15 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000003 0.0000000215 9 25 T2 AA 0.0000000000 0.0000000016 8 4 25 10 T2 AB 0.0000000000-0.0000000081 5 5 24 24 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433883 a.u. The AB contribution to the correlation energy is: -0.3181700 a.u. The total correlation energy is -0.404946736871 a.u. Convergence information after 15 iterations: Largest element of residual vector : 0.21494783E-07. Largest element of DIIS residual : 0.16409042E-07. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01521 [ 4 14 ] 0.01034 [ 4 17 ]-0.00800 [ 3 13 ]-0.00760 [ 3 18 ] 0.00730 [ 4 12 ]-0.00729 [ 5 14 ] 0.00642 [ 9 24 ]-0.00616 [ 3 10 ] 0.00612 [ 5 11 ] 0.00586 [ 3 14 ] 0.00566 [ 2 10 ]-0.00514 [ 8 27 ] 0.00513 [ 7 25 ]-0.00497 [ 9 26 ] 0.00493 ----------------------------------------------------------------------------- Norm of T1AA vector ( 130 symmetry allowed elements): 0.0355188078. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05926 [ 3 3 25 25]-0.03867 [ 4 3 25 25]-0.03504 [ 3 4 25 25]-0.03504 [ 4 4 25 24] 0.03256 [ 4 4 24 25] 0.03256 [ 5 5 25 25]-0.03003 [ 5 5 27 27]-0.02439 [ 5 4 25 25]-0.02415 [ 4 5 25 25]-0.02415 [ 5 5 24 24]-0.02208 [ 4 4 24 24]-0.02198 [ 9 9 12 12]-0.02175 [ 5 4 24 25] 0.02034 [ 4 5 25 24] 0.02034 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.3135522199. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0712080044 a.u. W(abef) AB contribution = 0.0785552163 a.u. W(mbej) AB contribution = -0.2060683446 a.u. After 16 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000001 0.0000000095 9 25 T2 AA 0.0000000000-0.0000000008 5 4 25 24 T2 AB 0.0000000000-0.0000000030 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433883 a.u. The AB contribution to the correlation energy is: -0.3181700 a.u. The total correlation energy is -0.404946737871 a.u. Convergence information after 16 iterations: Largest element of residual vector : 0.95128112E-08. Largest element of DIIS residual : 0.67673439E-08. W(mnij) AB contribution = 0.0712080060 a.u. W(abef) AB contribution = 0.0785552183 a.u. W(mbej) AB contribution = -0.2060683506 a.u. After 17 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000001 0.0000000063 9 25 T2 AA 0.0000000000-0.0000000004 5 3 27 25 T2 AB 0.0000000000-0.0000000015 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433883 a.u. The AB contribution to the correlation energy is: -0.3181700 a.u. The total correlation energy is -0.404946738236 a.u. Convergence information after 17 iterations: Largest element of residual vector : 0.62686398E-08. Largest element of DIIS residual : 0.38738060E-08. W(mnij) AB contribution = 0.0712080068 a.u. W(abef) AB contribution = 0.0785552192 a.u. W(mbej) AB contribution = -0.2060683536 a.u. After 18 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000023 9 25 T2 AA 0.0000000000 0.0000000001 9 5 25 12 T2 AB 0.0000000000-0.0000000012 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433883 a.u. The AB contribution to the correlation energy is: -0.3181700 a.u. The total correlation energy is -0.404946738711 a.u. Convergence information after 18 iterations: Largest element of residual vector : 0.23255320E-08. Largest element of DIIS residual : 0.14385322E-08. W(mnij) AB contribution = 0.0712080071 a.u. W(abef) AB contribution = 0.0785552197 a.u. W(mbej) AB contribution = -0.2060683551 a.u. After 19 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000013 9 25 T2 AA 0.0000000000 0.0000000000 9 5 25 12 T2 AB 0.0000000000-0.0000000003 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433883 a.u. The AB contribution to the correlation energy is: -0.3181700 a.u. The total correlation energy is -0.404946738791 a.u. Convergence information after 19 iterations: Largest element of residual vector : 0.12819925E-08. Largest element of DIIS residual : 0.70492735E-09. W(mnij) AB contribution = 0.0712080072 a.u. W(abef) AB contribution = 0.0785552198 a.u. W(mbej) AB contribution = -0.2060683553 a.u. After 20 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000005 9 25 T2 AA 0.0000000000 0.0000000000 9 4 25 12 T2 AB 0.0000000000 0.0000000001 5 5 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433883 a.u. The AB contribution to the correlation energy is: -0.3181700 a.u. The total correlation energy is -0.404946738823 a.u. Convergence information after 20 iterations: Largest element of residual vector : 0.47075791E-09. Largest element of DIIS residual : -0.32310887E-09. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01521 [ 4 14 ] 0.01034 [ 4 17 ]-0.00800 [ 3 13 ]-0.00760 [ 3 18 ] 0.00730 [ 4 12 ]-0.00729 [ 5 14 ] 0.00642 [ 9 24 ]-0.00616 [ 3 10 ] 0.00612 [ 5 11 ] 0.00586 [ 3 14 ] 0.00566 [ 2 10 ]-0.00514 [ 8 27 ] 0.00513 [ 7 25 ]-0.00497 [ 9 26 ] 0.00493 ----------------------------------------------------------------------------- Norm of T1AA vector ( 130 symmetry allowed elements): 0.0355188204. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05926 [ 3 3 25 25]-0.03867 [ 4 3 25 25]-0.03504 [ 3 4 25 25]-0.03504 [ 4 4 25 24] 0.03256 [ 4 4 24 25] 0.03256 [ 5 5 25 25]-0.03003 [ 5 5 27 27]-0.02439 [ 5 4 25 25]-0.02415 [ 4 5 25 25]-0.02415 [ 5 5 24 24]-0.02208 [ 4 4 24 24]-0.02198 [ 9 9 12 12]-0.02175 [ 5 4 24 25] 0.02034 [ 4 5 25 24] 0.02034 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.3135522273. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0712080071 a.u. W(abef) AB contribution = 0.0785552197 a.u. W(mbej) AB contribution = -0.2060683552 a.u. After 21 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000002 9 25 T2 AA 0.0000000000 0.0000000000 4 3 25 24 T2 AB 0.0000000000 0.0000000001 5 5 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433883 a.u. The AB contribution to the correlation energy is: -0.3181700 a.u. The total correlation energy is -0.404946738808 a.u. Convergence information after 21 iterations: Largest element of residual vector : 0.20085667E-09. Largest element of DIIS residual : -0.75979871E-10. W(mnij) AB contribution = 0.0712080071 a.u. W(abef) AB contribution = 0.0785552197 a.u. W(mbej) AB contribution = -0.2060683550 a.u. After 22 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000-0.0000000001 9 24 T2 AA 0.0000000000 0.0000000000 4 3 25 24 T2 AB 0.0000000000 0.0000000000 5 5 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433883 a.u. The AB contribution to the correlation energy is: -0.3181700 a.u. The total correlation energy is -0.404946738794 a.u. Convergence information after 22 iterations: Largest element of residual vector : -0.52045090E-10. Largest element of DIIS residual : -0.24165722E-10. Amplitude equations converged in 22iterations. The AA contribution to the correlation energy is: -0.0433883 a.u. The AB contribution to the correlation energy is: -0.3181700 a.u. The total correlation energy is -0.404946738789 a.u. The CC iterations have converged. Summary of iterative solution of CC equations ----------------------------------------------------------- Correlation Total Iteration Energy Energy ----------------------------------------------------------- 0 -0.391330631629 -151.174907115646 DIIS 1 -0.392915695868 -151.176492179885 DIIS 2 -0.402343433666 -151.185919917683 DIIS 3 -0.403594414216 -151.187170898233 DIIS 4 -0.404867371642 -151.188443855659 DIIS 5 -0.404936182410 -151.188512666427 DIIS 6 -0.404947972749 -151.188524456766 DIIS 7 -0.404945780469 -151.188522264486 DIIS 8 -0.404946135538 -151.188522619555 DIIS 9 -0.404946615293 -151.188523099310 DIIS 10 -0.404946655277 -151.188523139294 DIIS 11 -0.404946777741 -151.188523261758 DIIS 12 -0.404946748687 -151.188523232704 DIIS 13 -0.404946743051 -151.188523227068 DIIS 14 -0.404946737470 -151.188523221487 DIIS 15 -0.404946736871 -151.188523220888 DIIS 16 -0.404946737871 -151.188523221888 DIIS 17 -0.404946738236 -151.188523222253 DIIS 18 -0.404946738711 -151.188523222728 DIIS 19 -0.404946738791 -151.188523222808 DIIS 20 -0.404946738823 -151.188523222840 DIIS 21 -0.404946738808 -151.188523222825 DIIS 22 -0.404946738789 -151.188523222806 DIIS ----------------------------------------------------------- A miracle has come to pass. The CC iterations have converged. @CHECKOUT-I, Total execution time : 2.8600 seconds. in runit xvcc 0 GETMEM: Allocated 152 MB of memory in. there are 1 more gradients @CHECKOUT-I, Total execution time : 0.0000 seconds. in runit xsymcor 0 1 O 8 15.99491 2 O 8 15.99491 3 H 1 1.00783 4 H 1 1.00783 Rotational constants (in cm-1): 0.8513980905 0.8841166196 9.9946585201 Rotational constants (in MHz): 25524.2762034988 26505.1531675653 299632.3664388717 ******************************************************************************** The full molecular point group is C2 . The largest Abelian subgroup of the full molecular point group is C2 . The computational point group is C2 . ******************************************************************************** There are 38 basis functions. @GEOPT-W, Archive file not created for single-point calculation. in runit xjoda 0 One- and two-electron integrals over symmetry-adapted AOs are calculated. Spherical harmonics are used. Integrals less than 0.10E-13 are neglected. Nuclear repulsion energy : 36.7867900285 a.u. required memory for a1 array 4027556 words required memory for a2 array 2092120 words GETMEM: Allocated 30 MB of memory in. @MOLECU-I, One electron integrals required 0.02000 seconds. @TWOEL-I, 31002 integrals of symmetry type I I I I @TWOEL-I, 55925 integrals of symmetry type I J I J @TWOEL-I, 30812 integrals of symmetry type I I J J @TWOEL-I, Total number of 2-e integrals 117739. @MOLECU-I, Two electron integrals required 0.33000 seconds. @CHECKOUT-I, Total execution time : 0.3500 seconds. in runit xvmol 0 GETMEM: Allocated 152 MB of memory in. @CHECKOUT-I, Total execution time : 0.0000 seconds. in runit xvmol2ja 0 There are 38 functions in the AO basis. There are 2 irreducible representations. Irrep # of functions 1 19 2 19 Parameters for SCF calculation: SCF reference function: RHF Maximum number of iterations: 150 Full symmetry point group: C2 Computational point group: C2 Initial density matrix: MOREAD SCF convergence tolerance: 10**(-10) DIIS convergence acceleration: ON Latest start for DIIS: 8 DIIS order: 6 Memory information: 122531 words required. Fock matrices are constructed from AO integral file. GETMEM: Allocated 0 MB of memory in. Initialization and symmetry analysis required 0.000 seconds. @INITGES-I, Occupancies from core Hamiltonian: Alpha population by irrep: 5 4 Beta population by irrep: 5 4 -------------------------------------------------------------------- Iteration Total Energy Largest Density Difference -------------------------------------------------------------------- processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 0 36.7867900285 0.0000000000D+00 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 1 -139.4529778618 0.4619066740D+01 largest error matrix element: -0.1879951684D+01 norm of error vector: 0.7745284914D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 2 -142.7176508152 0.4337436438D+01 largest error matrix element: -0.1474090368D+01 norm of error vector: 0.6997320679D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 3 -148.1489903733 0.4219637240D+01 largest error matrix element: -0.1128071164D+01 norm of error vector: 0.4957181435D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 4 -149.9648264961 0.1628204589D+01 largest error matrix element: 0.7126843742D+00 norm of error vector: 0.2946012495D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 5 -150.5859092116 0.6887432776D+00 largest error matrix element: 0.3538632281D+00 norm of error vector: 0.1491056518D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 6 -150.7372425587 0.4262293667D+00 largest error matrix element: -0.1904436394D+00 norm of error vector: 0.7212126043D+00 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 7 -150.7731763286 0.1774829158D+00 largest error matrix element: 0.8495400902D-01 norm of error vector: 0.3447753366D+00 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 8 -150.7836065925 0.6627738777D-01 largest error matrix element: -0.8047997005D-03 norm of error vector: 0.4291580560D-02 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 9 -150.7836137043 0.1004803580D-02 largest error matrix element: 0.4570207594D-03 norm of error vector: 0.1466300655D-02 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 10 -150.7836147618 0.6649487389D-03 largest error matrix element: -0.1887261218D-03 norm of error vector: 0.4256340137D-03 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 11 -150.7836148632 0.2928266924D-03 largest error matrix element: 0.7475724896D-04 norm of error vector: 0.1601661106D-03 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 12 -150.7836148814 0.1568280412D-03 largest error matrix element: -0.1537220395D-04 norm of error vector: 0.4334706085D-04 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 13 -150.7836148825 0.3369033277D-04 largest error matrix element: -0.2721557275D-05 norm of error vector: 0.8566228614D-05 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 14 -150.7836148826 0.6682937414D-05 largest error matrix element: 0.4240094085D-06 norm of error vector: 0.1907267089D-05 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 15 -150.7836148826 0.4818248087D-06 largest error matrix element: 0.8970465348D-07 norm of error vector: 0.5351929470D-06 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 16 -150.7836148826 0.1837716027D-06 largest error matrix element: 0.1987128227D-07 norm of error vector: 0.8710834284D-07 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 17 -150.7836148826 0.2125403892D-07 largest error matrix element: 0.6050326510D-08 norm of error vector: 0.2962442198D-07 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 18 -150.7836148826 0.6389012097D-08 largest error matrix element: 0.2308244435D-08 norm of error vector: 0.9388363619D-08 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 19 -150.7836148826 0.3401462063D-08 largest error matrix element: -0.8438533132D-09 norm of error vector: 0.2210971703D-08 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 20 -150.7836148826 0.1295406497D-08 largest error matrix element: -0.3206164797D-09 norm of error vector: 0.7069421471D-09 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 21 -150.7836148826 0.4727147493D-09 largest error matrix element: -0.1369462622D-09 norm of error vector: 0.3080653186D-09 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 22 -150.7836148826 0.2655369119D-09 largest error matrix element: -0.3457060338D-10 norm of error vector: 0.9758784995D-10 current occupation vector 5 4 5 4 SCF has converged. processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. E(SCF)= -150.7836148826 0.7740268149D-10 Eigenvector printing suppressed. @PUTMOS-I, Writing converged MOs to NEWMOS. @PUTMOS-I, Symmetry 1 Full 4 Partial 3 @PUTMOS-I, Symmetry 2 Full 4 Partial 3 @PUTMOS-I, NEWMOS already exists and will be deleted. @PRJDEN-I, Analyzing reference function density. Trace of projected alpha density matrix = 1.000000000 Alpha part of wavefunction is symmetric. ORBITAL EIGENVALUES (ALPHA) (1H = 27.2116089 eV) MO # E(hartree) E(eV) FULLSYM COMPSYM ---- -------------------- -------------------- ------- --------- 1 1 -20.6242957214 -561.2202687360 A A (1) 2 20 -20.6240080179 -561.2124398593 B B (2) 3 2 -1.4678659024 -39.9429928353 A A (1) 4 21 -1.2067902974 -32.8387055812 B B (2) 5 22 -0.7036444246 -19.1472968765 B B (2) 6 3 -0.6995371706 -19.0355318893 A A (1) 7 4 -0.5989353593 -16.2979947447 A A (1) 8 5 -0.5120621062 -13.9340337587 A A (1) 9 23 -0.4749951108 -12.9253811784 B B (2) +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 10 6 0.1874197174 5.0999920482 A A (1) 11 24 0.1919534378 5.2233618750 B B (2) 12 25 0.3030179376 8.2456056030 B B (2) 13 26 0.8177440639 22.2521316376 B B (2) 14 7 0.8196691769 22.3045170585 A A (1) 15 27 1.1182753354 30.4300710540 B B (2) 16 8 1.1398895089 31.0182274895 A A (1) 17 9 1.1532291137 31.3812195996 A A (1) 18 28 1.2141379018 33.0386457188 B B (2) 19 29 1.2813668550 34.8680536977 B B (2) 20 10 1.3428166004 36.5402001377 A A (1) 21 30 1.4627027423 39.8024949398 B B (2) 22 11 1.5112346753 41.1231269210 A A (1) 23 31 1.6416851167 44.6728933117 B B (2) 24 12 1.6763175598 45.6152978082 A A (1) 25 13 1.9514601756 53.1023710562 A A (1) 26 32 2.0073137289 54.6222361034 B B (2) 27 14 2.4184821178 65.8107894892 A A (1) 28 33 2.4256213229 66.0050587468 B B (2) 29 15 2.7416604837 74.6049927835 A A (1) 30 16 2.7659292951 75.2653861871 A A (1) 31 34 2.8974284485 78.8436897184 B B (2) 32 17 3.2464884387 88.3421736496 A A (1) 33 35 3.2854567825 89.4025649802 B B (2) 34 36 3.4331954437 93.4227716459 B B (2) 35 18 3.5350620249 96.1947252130 A A (1) 36 37 3.8923453813 105.9169801682 B B (2) 37 19 3.9355191624 107.0918082139 A A (1) 38 38 4.2343817386 115.2243397466 B B (2) VSCF finished. @CHECKOUT-I, Total execution time : 0.1600 seconds. in runit xvscf 0 GETMEM: Allocated 152 MB of memory in. Full RHF integral transformation Transformation of IIII integrals : 1 pass through the AO integral file was required. 31002 AO integrals were read. 36290 MO integrals were written to HF2. Transformation of IIJJ integrals : 1 pass through the AO integral file was required. 30812 AO integrals were read. 36100 MO integrals were written to HF2. Transformation of IJIJ integrals : 1 pass through the AO integral file was required. 55925 AO integrals were read. 65341 MO integrals were written to HF2. Summary of active molecular orbitals: ------------------------------------------------------------------------ Index Eigenvalue Symmetry Index Eigenvalue Symmetry ------------------------------------------------------------------------ 1 -20.6242957 1 20 2.7659293 1 2 -1.4678659 1 21 3.2464884 1 3 -0.6995372 1 22 3.5350620 1 4 -0.5989354 1 23 3.9355192 1 5 -0.5120621 1 24 0.1919534 2 6 -20.6240080 2 25 0.3030179 2 7 -1.2067903 2 26 0.8177441 2 8 -0.7036444 2 27 1.1182753 2 9 -0.4749951 2 28 1.2141379 2 10 0.1874197 1 29 1.2813669 2 11 0.8196692 1 30 1.4627027 2 12 1.1398895 1 31 1.6416851 2 13 1.1532291 1 32 2.0073137 2 14 1.3428166 1 33 2.4256213 2 15 1.5112347 1 34 2.8974284 2 16 1.6763176 1 35 3.2854568 2 17 1.9514602 1 36 3.4331954 2 18 2.4184821 1 37 3.8923454 2 19 2.7416605 1 38 4.2343817 2 ------------------------------------------------------------------------ @CHECKOUT-I, Total execution time : 0.1300 seconds. in runit xvtran 0 GETMEM: Allocated 152 MB of memory in. Processing integrals for CCSD calculation. @GMOIAA-I, Processing MO integrals for spin case AA. @GMOIAA-I, Generation of integral list completed. TYPE NUMBER ---- -------- PPPP 47580 PPPH 56760 PPHH 17161 PHPH 9825 PHHH 5870 HHHH 535 TOTAL 137731 compressed abcd list will be used compressed abcd list will be used @FORMT2-I, Second-order MBPT correlation energies: ---------------------------------------------- E(SCF) = -150.783614882564 a.u. E2(AA) = -0.050038239737 a.u. E2(AB) = -0.291213477453 a.u. E2(TOT) = -0.391289956928 a.u. Total MBPT(2) energy = -151.174904839492 a.u. ---------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.04724 [ 3 3 25 25]-0.03410 [ 4 3 25 25]-0.02886 [ 3 4 25 25]-0.02886 [ 4 4 25 24] 0.02516 [ 4 4 24 25] 0.02516 [ 5 5 27 27]-0.02329 [ 9 9 12 12]-0.02117 [ 5 5 25 25]-0.02095 [ 5 4 27 25] 0.02073 [ 4 5 25 27] 0.02073 [ 9 4 12 25] 0.01875 [ 4 9 25 12] 0.01875 [ 9 3 12 25] 0.01766 [ 3 9 25 12] 0.01766 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.2793833831. ----------------------------------------------------------------------------- @CHECKOUT-I, Total execution time : 0.0500 seconds. in runit xintprc 0 GETMEM: Allocated 152 MB of memory in. CCSD energy will be calculated. Correlation energies computed from initial T amplitudes: Initial T amplitudes: Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.04724 [ 3 3 25 25]-0.03410 [ 4 3 25 25]-0.02886 [ 3 4 25 25]-0.02886 [ 4 4 25 24] 0.02516 [ 4 4 24 25] 0.02516 [ 5 5 27 27]-0.02329 [ 9 9 12 12]-0.02117 [ 5 5 25 25]-0.02095 [ 5 4 27 25] 0.02073 [ 4 5 25 27] 0.02073 [ 9 4 12 25] 0.01875 [ 4 9 25 12] 0.01875 [ 9 3 12 25] 0.01766 [ 3 9 25 12] 0.01766 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.2793833831. ----------------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0500382 a.u. The AB contribution to the correlation energy is: -0.2912135 a.u. The total correlation energy is -0.391289956928 a.u. W(mnij) AB contribution = 0.0556989871 a.u. W(abef) AB contribution = 0.0618733497 a.u. W(mbej) AB contribution = -0.1462704069 a.u. After 1 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0002053084 0.0093834546 8 24 T2 AA 0.0000026625 0.0040721585 9 4 25 12 T2 AB 0.0000010824-0.0042139239 5 5 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0446863 a.u. The AB contribution to the correlation energy is: -0.3035116 a.u. The total correlation energy is -0.392884254263 a.u. Convergence information after 1 iterations: Largest element of residual vector : 0.93834546E-02. Largest element of DIIS residual : 0.93834546E-02. W(mnij) AB contribution = 0.0623213998 a.u. W(abef) AB contribution = 0.0685688551 a.u. W(mbej) AB contribution = -0.1748341178 a.u. After 2 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000322029 0.0016138884 8 24 T2 AA 0.0000003378-0.0003135218 3 2 26 25 T2 AB 0.0000005300-0.0049342198 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0442892 a.u. The AB contribution to the correlation energy is: -0.3137284 a.u. The total correlation energy is -0.402306677221 a.u. Convergence information after 2 iterations: Largest element of residual vector : -0.49342198E-02. Largest element of DIIS residual : -0.49803111E-02. W(mnij) AB contribution = 0.0683692901 a.u. W(abef) AB contribution = 0.0753374789 a.u. W(mbej) AB contribution = -0.1951428828 a.u. After 3 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000262910 0.0019458629 8 24 T2 AA 0.0000002782 0.0004771795 9 4 25 12 T2 AB 0.0000001702-0.0012717468 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0437021 a.u. The AB contribution to the correlation energy is: -0.3161531 a.u. The total correlation energy is -0.403557363379 a.u. Convergence information after 3 iterations: Largest element of residual vector : 0.19458629E-02. Largest element of DIIS residual : 0.13788318E-02. W(mnij) AB contribution = 0.0708975772 a.u. W(abef) AB contribution = 0.0781244965 a.u. W(mbej) AB contribution = -0.2047358060 a.u. After 4 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000061006 0.0004491083 8 24 T2 AA 0.0000000460 0.0000693593 5 3 25 24 T2 AB 0.0000000460-0.0003130624 5 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0434393 a.u. The AB contribution to the correlation energy is: -0.3179504 a.u. The total correlation energy is -0.404829083232 a.u. Convergence information after 4 iterations: Largest element of residual vector : 0.44910835E-03. Largest element of DIIS residual : -0.25053863E-03. W(mnij) AB contribution = 0.0711648102 a.u. W(abef) AB contribution = 0.0784810235 a.u. W(mbej) AB contribution = -0.2058747674 a.u. After 5 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000035614-0.0002522639 8 25 T2 AA 0.0000000110 0.0000256652 5 4 25 24 T2 AB 0.0000000121 0.0000903581 5 4 25 24 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433899 a.u. The AB contribution to the correlation energy is: -0.3181180 a.u. The total correlation energy is -0.404897804693 a.u. Convergence information after 5 iterations: Largest element of residual vector : -0.25226387E-03. Largest element of DIIS residual : -0.19689775E-03. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01502 [ 4 14 ] 0.01034 [ 4 17 ]-0.00800 [ 3 13 ]-0.00761 [ 3 18 ] 0.00729 [ 4 12 ]-0.00729 [ 5 14 ] 0.00642 [ 3 10 ] 0.00611 [ 5 11 ] 0.00585 [ 9 24 ]-0.00583 [ 3 14 ] 0.00567 [ 2 10 ]-0.00517 [ 8 27 ] 0.00510 [ 7 25 ]-0.00495 [ 9 26 ] 0.00490 ----------------------------------------------------------------------------- Norm of T1AA vector ( 130 symmetry allowed elements): 0.0353308558. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05922 [ 3 3 25 25]-0.03876 [ 4 3 25 25]-0.03505 [ 3 4 25 25]-0.03505 [ 4 4 25 24] 0.03258 [ 4 4 24 25] 0.03258 [ 5 5 25 25]-0.03000 [ 5 5 27 27]-0.02439 [ 5 4 25 25]-0.02408 [ 4 5 25 25]-0.02408 [ 5 5 24 24]-0.02207 [ 4 4 24 24]-0.02200 [ 9 9 12 12]-0.02172 [ 5 4 24 25] 0.02029 [ 4 5 25 24] 0.02029 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.3135392895. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0712108143 a.u. W(abef) AB contribution = 0.0785508802 a.u. W(mbej) AB contribution = -0.2060827006 a.u. After 6 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000013156-0.0000945477 8 25 T2 AA 0.0000000044-0.0000071383 4 3 25 24 T2 AB 0.0000000046 0.0000357976 3 3 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433826 a.u. The AB contribution to the correlation energy is: -0.3181444 a.u. The total correlation energy is -0.404909574359 a.u. Convergence information after 6 iterations: Largest element of residual vector : -0.94547694E-04. Largest element of DIIS residual : -0.56130293E-04. W(mnij) AB contribution = 0.0711878330 a.u. W(abef) AB contribution = 0.0785289653 a.u. W(mbej) AB contribution = -0.2060075786 a.u. After 7 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000006276-0.0000485652 9 24 T2 AA 0.0000000022-0.0000045056 4 3 25 24 T2 AB 0.0000000016 0.0000126693 3 3 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433864 a.u. The AB contribution to the correlation energy is: -0.3181345 a.u. The total correlation energy is -0.404907382623 a.u. Convergence information after 7 iterations: Largest element of residual vector : -0.48565165E-04. Largest element of DIIS residual : 0.30464275E-04. W(mnij) AB contribution = 0.0711899518 a.u. W(abef) AB contribution = 0.0785313141 a.u. W(mbej) AB contribution = -0.2060105756 a.u. After 8 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000002526 0.0000238549 9 25 T2 AA 0.0000000007-0.0000018067 4 3 25 24 T2 AB 0.0000000007 0.0000047395 4 3 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433874 a.u. The AB contribution to the correlation energy is: -0.3181330 a.u. The total correlation energy is -0.404907737893 a.u. Convergence information after 8 iterations: Largest element of residual vector : 0.23854947E-04. Largest element of DIIS residual : 0.18475631E-04. W(mnij) AB contribution = 0.0711880446 a.u. W(abef) AB contribution = 0.0785284763 a.u. W(mbej) AB contribution = -0.2060021269 a.u. After 9 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000001364 0.0000127594 9 25 T2 AA 0.0000000003-0.0000004729 4 3 25 24 T2 AB 0.0000000003-0.0000034325 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433879 a.u. The AB contribution to the correlation energy is: -0.3181324 a.u. The total correlation energy is -0.404908217091 a.u. Convergence information after 9 iterations: Largest element of residual vector : 0.12759406E-04. Largest element of DIIS residual : 0.83826193E-05. W(mnij) AB contribution = 0.0711890682 a.u. W(abef) AB contribution = 0.0785296004 a.u. W(mbej) AB contribution = -0.2060053702 a.u. After 10 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000726 0.0000071185 9 25 T2 AA 0.0000000002 0.0000003633 5 3 25 24 T2 AB 0.0000000002-0.0000016170 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433878 a.u. The AB contribution to the correlation energy is: -0.3181327 a.u. The total correlation energy is -0.404908257043 a.u. Convergence information after 10 iterations: Largest element of residual vector : 0.71184755E-05. Largest element of DIIS residual : 0.28509795E-05. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01520 [ 4 14 ] 0.01034 [ 4 17 ]-0.00800 [ 3 13 ]-0.00759 [ 3 18 ] 0.00730 [ 4 12 ]-0.00729 [ 5 14 ] 0.00642 [ 9 24 ]-0.00614 [ 3 10 ] 0.00611 [ 5 11 ] 0.00585 [ 3 14 ] 0.00567 [ 2 10 ]-0.00515 [ 8 27 ] 0.00513 [ 7 25 ]-0.00497 [ 9 26 ] 0.00493 ----------------------------------------------------------------------------- Norm of T1AA vector ( 130 symmetry allowed elements): 0.0354994194. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05922 [ 3 3 25 25]-0.03866 [ 4 3 25 25]-0.03502 [ 3 4 25 25]-0.03502 [ 4 4 25 24] 0.03258 [ 4 4 24 25] 0.03258 [ 5 5 25 25]-0.03001 [ 5 5 27 27]-0.02438 [ 5 4 25 25]-0.02414 [ 4 5 25 25]-0.02414 [ 5 5 24 24]-0.02209 [ 4 4 24 24]-0.02201 [ 9 9 12 12]-0.02171 [ 5 4 24 25] 0.02034 [ 4 5 25 24] 0.02034 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.3134967340. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0711889498 a.u. W(abef) AB contribution = 0.0785294399 a.u. W(mbej) AB contribution = -0.2060050050 a.u. After 11 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000236 0.0000017445 9 25 T2 AA 0.0000000001 0.0000002201 5 3 25 24 T2 AB 0.0000000001-0.0000008966 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433878 a.u. The AB contribution to the correlation energy is: -0.3181328 a.u. The total correlation energy is -0.404908379177 a.u. Convergence information after 11 iterations: Largest element of residual vector : 0.17445192E-05. Largest element of DIIS residual : 0.79994228E-06. W(mnij) AB contribution = 0.0711890433 a.u. W(abef) AB contribution = 0.0785296410 a.u. W(mbej) AB contribution = -0.2060056007 a.u. After 12 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000070 0.0000005641 9 25 T2 AA 0.0000000000 0.0000000738 5 3 25 24 T2 AB 0.0000000000 0.0000001632 5 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433877 a.u. The AB contribution to the correlation energy is: -0.3181329 a.u. The total correlation energy is -0.404908350120 a.u. Convergence information after 12 iterations: Largest element of residual vector : 0.56409716E-06. Largest element of DIIS residual : -0.29204546E-06. W(mnij) AB contribution = 0.0711890016 a.u. W(abef) AB contribution = 0.0785295964 a.u. W(mbej) AB contribution = -0.2060054694 a.u. After 13 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000019-0.0000001289 4 10 T2 AA 0.0000000000-0.0000000210 9 4 25 12 T2 AB 0.0000000000-0.0000000941 5 5 24 24 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433877 a.u. The AB contribution to the correlation energy is: -0.3181328 a.u. The total correlation energy is -0.404908344432 a.u. Convergence information after 13 iterations: Largest element of residual vector : -0.12887747E-06. Largest element of DIIS residual : -0.83827450E-07. W(mnij) AB contribution = 0.0711889817 a.u. W(abef) AB contribution = 0.0785295743 a.u. W(mbej) AB contribution = -0.2060053946 a.u. After 14 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000010 0.0000000651 9 25 T2 AA 0.0000000000-0.0000000087 9 4 25 12 T2 AB 0.0000000000 0.0000000288 5 5 25 24 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433878 a.u. The AB contribution to the correlation energy is: -0.3181328 a.u. The total correlation energy is -0.404908338846 a.u. Convergence information after 14 iterations: Largest element of residual vector : 0.65074529E-07. Largest element of DIIS residual : 0.24548205E-07. W(mnij) AB contribution = 0.0711889727 a.u. W(abef) AB contribution = 0.0785295614 a.u. W(mbej) AB contribution = -0.2060053530 a.u. After 15 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000003 0.0000000213 9 25 T2 AA 0.0000000000 0.0000000016 8 4 25 10 T2 AB 0.0000000000-0.0000000081 5 5 24 24 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433878 a.u. The AB contribution to the correlation energy is: -0.3181328 a.u. The total correlation energy is -0.404908338243 a.u. Convergence information after 15 iterations: Largest element of residual vector : 0.21330485E-07. Largest element of DIIS residual : 0.16285657E-07. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01520 [ 4 14 ] 0.01034 [ 4 17 ]-0.00800 [ 3 13 ]-0.00759 [ 3 18 ] 0.00730 [ 4 12 ]-0.00729 [ 5 14 ] 0.00642 [ 9 24 ]-0.00614 [ 3 10 ] 0.00611 [ 5 11 ] 0.00585 [ 3 14 ] 0.00567 [ 2 10 ]-0.00515 [ 8 27 ] 0.00513 [ 7 25 ]-0.00497 [ 9 26 ] 0.00493 ----------------------------------------------------------------------------- Norm of T1AA vector ( 130 symmetry allowed elements): 0.0354992449. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05922 [ 3 3 25 25]-0.03866 [ 4 3 25 25]-0.03503 [ 3 4 25 25]-0.03503 [ 4 4 25 24] 0.03258 [ 4 4 24 25] 0.03258 [ 5 5 25 25]-0.03001 [ 5 5 27 27]-0.02438 [ 5 4 25 25]-0.02413 [ 4 5 25 25]-0.02413 [ 5 5 24 24]-0.02209 [ 4 4 24 24]-0.02201 [ 9 9 12 12]-0.02171 [ 5 4 24 25] 0.02034 [ 4 5 25 24] 0.02034 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.3134970650. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0711889725 a.u. W(abef) AB contribution = 0.0785295602 a.u. W(mbej) AB contribution = -0.2060053495 a.u. After 16 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000001 0.0000000095 9 25 T2 AA 0.0000000000-0.0000000008 5 4 25 24 T2 AB 0.0000000000-0.0000000030 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433878 a.u. The AB contribution to the correlation energy is: -0.3181328 a.u. The total correlation energy is -0.404908339238 a.u. Convergence information after 16 iterations: Largest element of residual vector : 0.94540472E-08. Largest element of DIIS residual : 0.67176876E-08. W(mnij) AB contribution = 0.0711889740 a.u. W(abef) AB contribution = 0.0785295622 a.u. W(mbej) AB contribution = -0.2060053555 a.u. After 17 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000001 0.0000000062 9 25 T2 AA 0.0000000000-0.0000000004 5 3 27 25 T2 AB 0.0000000000-0.0000000015 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433878 a.u. The AB contribution to the correlation energy is: -0.3181328 a.u. The total correlation energy is -0.404908339601 a.u. Convergence information after 17 iterations: Largest element of residual vector : 0.62270550E-08. Largest element of DIIS residual : 0.38543754E-08. W(mnij) AB contribution = 0.0711889748 a.u. W(abef) AB contribution = 0.0785295631 a.u. W(mbej) AB contribution = -0.2060053584 a.u. After 18 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000023 9 25 T2 AA 0.0000000000 0.0000000001 9 5 25 12 T2 AB 0.0000000000-0.0000000012 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433878 a.u. The AB contribution to the correlation energy is: -0.3181328 a.u. The total correlation energy is -0.404908340074 a.u. Convergence information after 18 iterations: Largest element of residual vector : 0.23142948E-08. Largest element of DIIS residual : 0.14306065E-08. W(mnij) AB contribution = 0.0711889752 a.u. W(abef) AB contribution = 0.0785295636 a.u. W(mbej) AB contribution = -0.2060053599 a.u. After 19 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000013 9 25 T2 AA 0.0000000000 0.0000000000 9 5 25 12 T2 AB 0.0000000000-0.0000000003 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433878 a.u. The AB contribution to the correlation energy is: -0.3181328 a.u. The total correlation energy is -0.404908340154 a.u. Convergence information after 19 iterations: Largest element of residual vector : 0.12771928E-08. Largest element of DIIS residual : 0.70370630E-09. W(mnij) AB contribution = 0.0711889752 a.u. W(abef) AB contribution = 0.0785295637 a.u. W(mbej) AB contribution = -0.2060053601 a.u. After 20 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000005 9 25 T2 AA 0.0000000000 0.0000000000 9 4 25 12 T2 AB 0.0000000000 0.0000000001 5 5 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433878 a.u. The AB contribution to the correlation energy is: -0.3181328 a.u. The total correlation energy is -0.404908340185 a.u. Convergence information after 20 iterations: Largest element of residual vector : 0.46903803E-09. Largest element of DIIS residual : -0.32174272E-09. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01520 [ 4 14 ] 0.01034 [ 4 17 ]-0.00800 [ 3 13 ]-0.00759 [ 3 18 ] 0.00730 [ 4 12 ]-0.00729 [ 5 14 ] 0.00642 [ 9 24 ]-0.00614 [ 3 10 ] 0.00611 [ 5 11 ] 0.00585 [ 3 14 ] 0.00567 [ 2 10 ]-0.00515 [ 8 27 ] 0.00513 [ 7 25 ]-0.00497 [ 9 26 ] 0.00493 ----------------------------------------------------------------------------- Norm of T1AA vector ( 130 symmetry allowed elements): 0.0354992574. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05922 [ 3 3 25 25]-0.03866 [ 4 3 25 25]-0.03503 [ 3 4 25 25]-0.03503 [ 4 4 25 24] 0.03258 [ 4 4 24 25] 0.03258 [ 5 5 25 25]-0.03001 [ 5 5 27 27]-0.02438 [ 5 4 25 25]-0.02413 [ 4 5 25 25]-0.02413 [ 5 5 24 24]-0.02209 [ 4 4 24 24]-0.02201 [ 9 9 12 12]-0.02171 [ 5 4 24 25] 0.02034 [ 4 5 25 24] 0.02034 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.3134970723. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0711889752 a.u. W(abef) AB contribution = 0.0785295636 a.u. W(mbej) AB contribution = -0.2060053600 a.u. After 21 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000002 9 25 T2 AA 0.0000000000 0.0000000000 4 3 25 24 T2 AB 0.0000000000 0.0000000001 5 5 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433878 a.u. The AB contribution to the correlation energy is: -0.3181328 a.u. The total correlation energy is -0.404908340170 a.u. Convergence information after 21 iterations: Largest element of residual vector : 0.20031630E-09. Largest element of DIIS residual : -0.74917368E-10. W(mnij) AB contribution = 0.0711889751 a.u. W(abef) AB contribution = 0.0785295636 a.u. W(mbej) AB contribution = -0.2060053598 a.u. After 22 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000-0.0000000001 9 24 T2 AA 0.0000000000 0.0000000000 4 3 25 24 T2 AB 0.0000000000 0.0000000000 5 5 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433878 a.u. The AB contribution to the correlation energy is: -0.3181328 a.u. The total correlation energy is -0.404908340157 a.u. Convergence information after 22 iterations: Largest element of residual vector : -0.51524379E-10. Largest element of DIIS residual : -0.23881697E-10. Amplitude equations converged in 22iterations. The AA contribution to the correlation energy is: -0.0433878 a.u. The AB contribution to the correlation energy is: -0.3181328 a.u. The total correlation energy is -0.404908340151 a.u. The CC iterations have converged. Summary of iterative solution of CC equations ----------------------------------------------------------- Correlation Total Iteration Energy Energy ----------------------------------------------------------- 0 -0.391289956928 -151.174904839492 DIIS 1 -0.392884254263 -151.176499136827 DIIS 2 -0.402306677221 -151.185921559785 DIIS 3 -0.403557363379 -151.187172245943 DIIS 4 -0.404829083232 -151.188443965796 DIIS 5 -0.404897804693 -151.188512687257 DIIS 6 -0.404909574359 -151.188524456923 DIIS 7 -0.404907382623 -151.188522265187 DIIS 8 -0.404907737893 -151.188522620457 DIIS 9 -0.404908217091 -151.188523099655 DIIS 10 -0.404908257043 -151.188523139607 DIIS 11 -0.404908379177 -151.188523261741 DIIS 12 -0.404908350120 -151.188523232684 DIIS 13 -0.404908344432 -151.188523226996 DIIS 14 -0.404908338846 -151.188523221410 DIIS 15 -0.404908338243 -151.188523220807 DIIS 16 -0.404908339238 -151.188523221802 DIIS 17 -0.404908339601 -151.188523222165 DIIS 18 -0.404908340074 -151.188523222638 DIIS 19 -0.404908340154 -151.188523222718 DIIS 20 -0.404908340185 -151.188523222750 DIIS 21 -0.404908340170 -151.188523222734 DIIS 22 -0.404908340151 -151.188523222715 DIIS ----------------------------------------------------------- A miracle has come to pass. The CC iterations have converged. @CHECKOUT-I, Total execution time : 2.9000 seconds. in runit xvcc 0 GETMEM: Allocated 152 MB of memory in. there are 1 more gradients @CHECKOUT-I, Total execution time : 0.0000 seconds. in runit xsymcor 0 1 O 8 15.99491 2 O 8 15.99491 3 H 1 1.00783 4 H 1 1.00783 Rotational constants (in cm-1): 0.8513173222 0.8840997836 9.9900112425 Rotational constants (in MHz): 25521.8548310972 26504.6484363092 299493.0445403150 ******************************************************************************** The full molecular point group is C2 . The largest Abelian subgroup of the full molecular point group is C2 . The computational point group is C2 . ******************************************************************************** There are 38 basis functions. @GEOPT-W, Archive file not created for single-point calculation. in runit xjoda 0 One- and two-electron integrals over symmetry-adapted AOs are calculated. Spherical harmonics are used. Integrals less than 0.10E-13 are neglected. Nuclear repulsion energy : 36.7837478575 a.u. required memory for a1 array 4027556 words required memory for a2 array 2092120 words GETMEM: Allocated 30 MB of memory in. @MOLECU-I, One electron integrals required 0.01000 seconds. @TWOEL-I, 31002 integrals of symmetry type I I I I @TWOEL-I, 55925 integrals of symmetry type I J I J @TWOEL-I, 30812 integrals of symmetry type I I J J @TWOEL-I, Total number of 2-e integrals 117739. @MOLECU-I, Two electron integrals required 0.34000 seconds. @CHECKOUT-I, Total execution time : 0.3500 seconds. in runit xvmol 0 GETMEM: Allocated 152 MB of memory in. @CHECKOUT-I, Total execution time : 0.0000 seconds. in runit xvmol2ja 0 There are 38 functions in the AO basis. There are 2 irreducible representations. Irrep # of functions 1 19 2 19 Parameters for SCF calculation: SCF reference function: RHF Maximum number of iterations: 150 Full symmetry point group: C2 Computational point group: C2 Initial density matrix: MOREAD SCF convergence tolerance: 10**(-10) DIIS convergence acceleration: ON Latest start for DIIS: 8 DIIS order: 6 Memory information: 122531 words required. Fock matrices are constructed from AO integral file. GETMEM: Allocated 0 MB of memory in. Initialization and symmetry analysis required 0.000 seconds. @INITGES-I, Occupancies from core Hamiltonian: Alpha population by irrep: 5 4 Beta population by irrep: 5 4 -------------------------------------------------------------------- Iteration Total Energy Largest Density Difference -------------------------------------------------------------------- processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 0 36.7837478575 0.0000000000D+00 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 1 -139.4532874983 0.4618939499D+01 largest error matrix element: 0.1880027103D+01 norm of error vector: 0.7744327650D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 2 -142.7163250871 0.4337332240D+01 largest error matrix element: 0.1474206117D+01 norm of error vector: 0.6997838338D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 3 -148.1481292930 0.4218918518D+01 largest error matrix element: -0.1128237364D+01 norm of error vector: 0.4957636722D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 4 -149.9639196852 0.1628450311D+01 largest error matrix element: -0.7128866319D+00 norm of error vector: 0.2947327777D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 5 -150.5855807220 0.6890928846D+00 largest error matrix element: -0.3541256434D+00 norm of error vector: 0.1492140767D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 6 -150.7371308836 0.4265644311D+00 largest error matrix element: -0.1906260562D+00 norm of error vector: 0.7218940628D+00 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 7 -150.7731321154 0.1776552636D+00 largest error matrix element: -0.8505206198D-01 norm of error vector: 0.3451671586D+00 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 8 -150.7835868572 0.6635227783D-01 largest error matrix element: -0.8058560165D-03 norm of error vector: 0.4299775457D-02 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 9 -150.7835940028 0.1008685803D-02 largest error matrix element: 0.4578717554D-03 norm of error vector: 0.1470270468D-02 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 10 -150.7835950664 0.6665961107D-03 largest error matrix element: -0.1890972201D-03 norm of error vector: 0.4265635534D-03 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 11 -150.7835951682 0.2933682764D-03 largest error matrix element: -0.7495077867D-04 norm of error vector: 0.1605475223D-03 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 12 -150.7835951865 0.1572317510D-03 largest error matrix element: 0.1541976308D-04 norm of error vector: 0.4345614256D-04 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 13 -150.7835951876 0.3379433904D-04 largest error matrix element: -0.2728928420D-05 norm of error vector: 0.8584937042D-05 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 14 -150.7835951876 0.6701642247D-05 largest error matrix element: 0.4245000115D-06 norm of error vector: 0.1910988655D-05 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 15 -150.7835951876 0.4822054595D-06 largest error matrix element: 0.8997464449D-07 norm of error vector: 0.5361826884D-06 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 16 -150.7835951876 0.1843142156D-06 largest error matrix element: 0.1991441641D-07 norm of error vector: 0.8717326269D-07 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 17 -150.7835951876 0.2132478760D-07 largest error matrix element: -0.6068392027D-08 norm of error vector: 0.2964992004D-07 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 18 -150.7835951876 0.6411068010D-08 largest error matrix element: 0.2306274273D-08 norm of error vector: 0.9404404363D-08 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 19 -150.7835951876 0.3396499547D-08 largest error matrix element: 0.8433770678D-09 norm of error vector: 0.2211744695D-08 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 20 -150.7835951876 0.1292602324D-08 largest error matrix element: -0.3211029422D-09 norm of error vector: 0.7078350736D-09 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 21 -150.7835951876 0.4730433545D-09 largest error matrix element: -0.1372346392D-09 norm of error vector: 0.3085675979D-09 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 22 -150.7835951876 0.2660200532D-09 largest error matrix element: 0.3465683009D-10 norm of error vector: 0.9777752209D-10 current occupation vector 5 4 5 4 SCF has converged. processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. E(SCF)= -150.7835951876 0.7753980791D-10 Eigenvector printing suppressed. @PUTMOS-I, Writing converged MOs to NEWMOS. @PUTMOS-I, Symmetry 1 Full 4 Partial 3 @PUTMOS-I, Symmetry 2 Full 4 Partial 3 @PUTMOS-I, NEWMOS already exists and will be deleted. @PRJDEN-I, Analyzing reference function density. Trace of projected alpha density matrix = 1.000000000 Alpha part of wavefunction is symmetric. ORBITAL EIGENVALUES (ALPHA) (1H = 27.2116089 eV) MO # E(hartree) E(eV) FULLSYM COMPSYM ---- -------------------- -------------------- ------- --------- 1 1 -20.6243036952 -561.2204857144 A A (1) 2 20 -20.6240159866 -561.2126567007 B B (2) 3 2 -1.4677869599 -39.9408446820 A A (1) 4 21 -1.2066874643 -32.8359073266 B B (2) 5 22 -0.7035946233 -19.1459417032 B B (2) 6 3 -0.6994277167 -19.0325534705 A A (1) 7 4 -0.5989220149 -16.2976316243 A A (1) 8 5 -0.5120525448 -13.9337735789 A A (1) 9 23 -0.4749350085 -12.9237456986 B B (2) +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 10 6 0.1873865147 5.0990885500 A A (1) 11 24 0.1919166811 5.2223616656 B B (2) 12 25 0.3030092013 8.2453678750 B B (2) 13 26 0.8175100323 22.2457632592 B B (2) 14 7 0.8194519638 22.2986063392 A A (1) 15 27 1.1182921720 30.4305292050 B B (2) 16 8 1.1399231230 31.0191421847 A A (1) 17 9 1.1531815707 31.3799258764 A A (1) 18 28 1.2142051136 33.0404746603 B B (2) 19 29 1.2814119431 34.8692806177 B B (2) 20 10 1.3428006294 36.5397655400 A A (1) 21 30 1.4626504215 39.8010712083 B B (2) 22 11 1.5112527988 41.1236200896 A A (1) 23 31 1.6416224535 44.6711881441 B B (2) 24 12 1.6764128280 45.6178902083 A A (1) 25 13 1.9513143510 53.0984029339 A A (1) 26 32 2.0074543952 54.6260638595 B B (2) 27 14 2.4179341107 65.7958773339 A A (1) 28 33 2.4250102755 65.9884311636 B B (2) 29 15 2.7414670305 74.5997286106 A A (1) 30 16 2.7658548067 75.2633592384 A A (1) 31 34 2.8973565352 78.8417328421 B B (2) 32 17 3.2462741760 88.3363432155 A A (1) 33 35 3.2851809242 89.3950584311 B B (2) 34 36 3.4330659482 93.4192478658 B B (2) 35 18 3.5349529994 96.1917584520 A A (1) 36 37 3.8922968502 105.9156595592 B B (2) 37 19 3.9351847861 107.0827092958 A A (1) 38 38 4.2342363706 115.2203840507 B B (2) VSCF finished. @CHECKOUT-I, Total execution time : 0.1600 seconds. in runit xvscf 0 GETMEM: Allocated 152 MB of memory in. Full RHF integral transformation Transformation of IIII integrals : 1 pass through the AO integral file was required. 31002 AO integrals were read. 36290 MO integrals were written to HF2. Transformation of IIJJ integrals : 1 pass through the AO integral file was required. 30812 AO integrals were read. 36100 MO integrals were written to HF2. Transformation of IJIJ integrals : 1 pass through the AO integral file was required. 55925 AO integrals were read. 65341 MO integrals were written to HF2. Summary of active molecular orbitals: ------------------------------------------------------------------------ Index Eigenvalue Symmetry Index Eigenvalue Symmetry ------------------------------------------------------------------------ 1 -20.6243037 1 20 2.7658548 1 2 -1.4677870 1 21 3.2462742 1 3 -0.6994277 1 22 3.5349530 1 4 -0.5989220 1 23 3.9351848 1 5 -0.5120525 1 24 0.1919167 2 6 -20.6240160 2 25 0.3030092 2 7 -1.2066875 2 26 0.8175100 2 8 -0.7035946 2 27 1.1182922 2 9 -0.4749350 2 28 1.2142051 2 10 0.1873865 1 29 1.2814119 2 11 0.8194520 1 30 1.4626504 2 12 1.1399231 1 31 1.6416225 2 13 1.1531816 1 32 2.0074544 2 14 1.3428006 1 33 2.4250103 2 15 1.5112528 1 34 2.8973565 2 16 1.6764128 1 35 3.2851809 2 17 1.9513144 1 36 3.4330659 2 18 2.4179341 1 37 3.8922969 2 19 2.7414670 1 38 4.2342364 2 ------------------------------------------------------------------------ @CHECKOUT-I, Total execution time : 0.1300 seconds. in runit xvtran 0 GETMEM: Allocated 152 MB of memory in. Processing integrals for CCSD calculation. @GMOIAA-I, Processing MO integrals for spin case AA. @GMOIAA-I, Generation of integral list completed. TYPE NUMBER ---- -------- PPPP 47580 PPPH 56760 PPHH 17161 PHPH 9825 PHHH 5870 HHHH 535 TOTAL 137731 compressed abcd list will be used compressed abcd list will be used @FORMT2-I, Second-order MBPT correlation energies: ---------------------------------------------- E(SCF) = -150.783595187638 a.u. E2(AA) = -0.050040111485 a.u. E2(AB) = -0.291230100090 a.u. E2(TOT) = -0.391310323060 a.u. Total MBPT(2) energy = -151.174905510697 a.u. ---------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.04723 [ 3 3 25 25]-0.03411 [ 4 3 25 25]-0.02886 [ 3 4 25 25]-0.02886 [ 4 4 25 24] 0.02514 [ 4 4 24 25] 0.02514 [ 5 5 27 27]-0.02329 [ 9 9 12 12]-0.02119 [ 5 5 25 25]-0.02097 [ 5 4 27 25] 0.02073 [ 4 5 25 27] 0.02073 [ 9 4 12 25] 0.01876 [ 4 9 25 12] 0.01876 [ 9 3 12 25] 0.01767 [ 3 9 25 12] 0.01767 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.2794060061. ----------------------------------------------------------------------------- @CHECKOUT-I, Total execution time : 0.0500 seconds. in runit xintprc 0 GETMEM: Allocated 152 MB of memory in. CCSD energy will be calculated. Correlation energies computed from initial T amplitudes: Initial T amplitudes: Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.04723 [ 3 3 25 25]-0.03411 [ 4 3 25 25]-0.02886 [ 3 4 25 25]-0.02886 [ 4 4 25 24] 0.02514 [ 4 4 24 25] 0.02514 [ 5 5 27 27]-0.02329 [ 9 9 12 12]-0.02119 [ 5 5 25 25]-0.02097 [ 5 4 27 25] 0.02073 [ 4 5 25 27] 0.02073 [ 9 4 12 25] 0.01876 [ 4 9 25 12] 0.01876 [ 9 3 12 25] 0.01767 [ 3 9 25 12] 0.01767 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.2794060061. ----------------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0500401 a.u. The AB contribution to the correlation energy is: -0.2912301 a.u. The total correlation energy is -0.391310323060 a.u. W(mnij) AB contribution = 0.0557054780 a.u. W(abef) AB contribution = 0.0618826084 a.u. W(mbej) AB contribution = -0.1462884185 a.u. After 1 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0002053513 0.0093857983 8 24 T2 AA 0.0000026631 0.0040741439 9 4 25 12 T2 AB 0.0000010826-0.0042166063 5 5 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0446867 a.u. The AB contribution to the correlation energy is: -0.3035270 a.u. The total correlation energy is -0.392900310794 a.u. Convergence information after 1 iterations: Largest element of residual vector : 0.93857983E-02. Largest element of DIIS residual : 0.93857983E-02. W(mnij) AB contribution = 0.0623284335 a.u. W(abef) AB contribution = 0.0685788880 a.u. W(mbej) AB contribution = -0.1748568164 a.u. After 2 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000322168 0.0016149806 8 24 T2 AA 0.0000003379-0.0003136278 3 2 26 25 T2 AB 0.0000005302-0.0049333820 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0442895 a.u. The AB contribution to the correlation energy is: -0.3137464 a.u. The total correlation energy is -0.402325452233 a.u. Convergence information after 2 iterations: Largest element of residual vector : -0.49333820E-02. Largest element of DIIS residual : -0.49794481E-02. W(mnij) AB contribution = 0.0683782644 a.u. W(abef) AB contribution = 0.0753498258 a.u. W(mbej) AB contribution = -0.1951721916 a.u. After 3 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000263059 0.0019464902 8 24 T2 AA 0.0000002783 0.0004773679 9 4 25 12 T2 AB 0.0000001702-0.0012713811 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0437023 a.u. The AB contribution to the correlation energy is: -0.3161718 a.u. The total correlation energy is -0.403576412225 a.u. Convergence information after 3 iterations: Largest element of residual vector : 0.19464902E-02. Largest element of DIIS residual : 0.13790019E-02. W(mnij) AB contribution = 0.0709079666 a.u. W(abef) AB contribution = 0.0781384512 a.u. W(mbej) AB contribution = -0.2047704882 a.u. After 4 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000061063 0.0004493147 8 24 T2 AA 0.0000000460 0.0000694677 5 3 25 24 T2 AB 0.0000000460-0.0003133198 5 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0434394 a.u. The AB contribution to the correlation energy is: -0.3179700 a.u. The total correlation energy is -0.404848798941 a.u. Convergence information after 4 iterations: Largest element of residual vector : 0.44931468E-03. Largest element of DIIS residual : -0.25062188E-03. W(mnij) AB contribution = 0.0711753654 a.u. W(abef) AB contribution = 0.0784951785 a.u. W(mbej) AB contribution = -0.2059101051 a.u. After 5 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000035645-0.0002524288 8 25 T2 AA 0.0000000110 0.0000256806 5 4 25 24 T2 AB 0.0000000121 0.0000903703 5 4 25 24 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433899 a.u. The AB contribution to the correlation energy is: -0.3181377 a.u. The total correlation energy is -0.404917577851 a.u. Convergence information after 5 iterations: Largest element of residual vector : -0.25242878E-03. Largest element of DIIS residual : -0.19698651E-03. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01503 [ 4 14 ] 0.01034 [ 4 17 ]-0.00800 [ 3 13 ]-0.00761 [ 3 18 ] 0.00730 [ 4 12 ]-0.00729 [ 5 14 ] 0.00642 [ 3 10 ] 0.00611 [ 5 11 ] 0.00586 [ 9 24 ]-0.00584 [ 3 14 ] 0.00567 [ 2 10 ]-0.00517 [ 8 27 ] 0.00510 [ 7 25 ]-0.00495 [ 9 26 ] 0.00490 ----------------------------------------------------------------------------- Norm of T1AA vector ( 130 symmetry allowed elements): 0.0353417150. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05921 [ 3 3 25 25]-0.03877 [ 4 3 25 25]-0.03506 [ 3 4 25 25]-0.03506 [ 4 4 25 24] 0.03255 [ 4 4 24 25] 0.03255 [ 5 5 25 25]-0.03002 [ 5 5 27 27]-0.02440 [ 5 4 25 25]-0.02409 [ 4 5 25 25]-0.02409 [ 5 5 24 24]-0.02208 [ 4 4 24 24]-0.02198 [ 9 9 12 12]-0.02173 [ 5 4 24 25] 0.02029 [ 4 5 25 24] 0.02029 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.3135696582. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0712214011 a.u. W(abef) AB contribution = 0.0785650768 a.u. W(mbej) AB contribution = -0.2061181658 a.u. After 6 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000013164-0.0000945697 8 25 T2 AA 0.0000000044-0.0000071618 4 3 25 24 T2 AB 0.0000000046 0.0000358138 3 3 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433827 a.u. The AB contribution to the correlation energy is: -0.3181640 a.u. The total correlation energy is -0.404929361310 a.u. Convergence information after 6 iterations: Largest element of residual vector : -0.94569650E-04. Largest element of DIIS residual : -0.56116011E-04. W(mnij) AB contribution = 0.0711983991 a.u. W(abef) AB contribution = 0.0785431378 a.u. W(mbej) AB contribution = -0.2060429660 a.u. After 7 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000006282-0.0000486811 9 24 T2 AA 0.0000000022-0.0000045062 4 3 25 24 T2 AB 0.0000000016 0.0000126821 3 3 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433865 a.u. The AB contribution to the correlation energy is: -0.3181542 a.u. The total correlation energy is -0.404927168649 a.u. Convergence information after 7 iterations: Largest element of residual vector : -0.48681071E-04. Largest element of DIIS residual : 0.30480357E-04. W(mnij) AB contribution = 0.0712005153 a.u. W(abef) AB contribution = 0.0785454839 a.u. W(mbej) AB contribution = -0.2060459510 a.u. After 8 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000002530 0.0000238960 9 25 T2 AA 0.0000000007-0.0000018119 4 3 25 24 T2 AB 0.0000000007 0.0000047405 4 3 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433874 a.u. The AB contribution to the correlation energy is: -0.3181527 a.u. The total correlation energy is -0.404927523801 a.u. Convergence information after 8 iterations: Largest element of residual vector : 0.23896019E-04. Largest element of DIIS residual : 0.18515794E-04. W(mnij) AB contribution = 0.0711986060 a.u. W(abef) AB contribution = 0.0785426430 a.u. W(mbej) AB contribution = -0.2060374923 a.u. After 9 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000001366 0.0000127769 9 25 T2 AA 0.0000000003-0.0000004727 4 3 25 24 T2 AB 0.0000000003-0.0000034397 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433880 a.u. The AB contribution to the correlation energy is: -0.3181521 a.u. The total correlation energy is -0.404928003151 a.u. Convergence information after 9 iterations: Largest element of residual vector : 0.12776931E-04. Largest element of DIIS residual : 0.83924786E-05. W(mnij) AB contribution = 0.0711996309 a.u. W(abef) AB contribution = 0.0785437686 a.u. W(mbej) AB contribution = -0.2060407399 a.u. After 10 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000727 0.0000071294 9 25 T2 AA 0.0000000002 0.0000003641 5 3 25 24 T2 AB 0.0000000002-0.0000016198 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433879 a.u. The AB contribution to the correlation energy is: -0.3181523 a.u. The total correlation energy is -0.404928043280 a.u. Convergence information after 10 iterations: Largest element of residual vector : 0.71294256E-05. Largest element of DIIS residual : 0.28555964E-05. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01521 [ 4 14 ] 0.01033 [ 4 17 ]-0.00800 [ 3 13 ]-0.00760 [ 3 18 ] 0.00730 [ 4 12 ]-0.00729 [ 5 14 ] 0.00642 [ 9 24 ]-0.00615 [ 3 10 ] 0.00611 [ 5 11 ] 0.00586 [ 3 14 ] 0.00567 [ 2 10 ]-0.00514 [ 8 27 ] 0.00513 [ 7 25 ]-0.00497 [ 9 26 ] 0.00493 ----------------------------------------------------------------------------- Norm of T1AA vector ( 130 symmetry allowed elements): 0.0355105193. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05921 [ 3 3 25 25]-0.03868 [ 4 3 25 25]-0.03503 [ 3 4 25 25]-0.03503 [ 4 4 25 24] 0.03255 [ 4 4 24 25] 0.03255 [ 5 5 25 25]-0.03004 [ 5 5 27 27]-0.02439 [ 5 4 25 25]-0.02415 [ 4 5 25 25]-0.02415 [ 5 5 24 24]-0.02209 [ 4 4 24 24]-0.02198 [ 9 9 12 12]-0.02173 [ 5 4 24 25] 0.02034 [ 4 5 25 24] 0.02034 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.3135270508. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0711995128 a.u. W(abef) AB contribution = 0.0785436083 a.u. W(mbej) AB contribution = -0.2060403756 a.u. After 11 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000237 0.0000017473 9 25 T2 AA 0.0000000001 0.0000002206 5 3 25 24 T2 AB 0.0000000001-0.0000008982 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433879 a.u. The AB contribution to the correlation energy is: -0.3181524 a.u. The total correlation energy is -0.404928165672 a.u. Convergence information after 11 iterations: Largest element of residual vector : 0.17472626E-05. Largest element of DIIS residual : 0.80097051E-06. W(mnij) AB contribution = 0.0711996067 a.u. W(abef) AB contribution = 0.0785438099 a.u. W(mbej) AB contribution = -0.2060409730 a.u. After 12 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000070 0.0000005650 9 25 T2 AA 0.0000000000 0.0000000739 5 3 25 24 T2 AB 0.0000000000 0.0000001634 5 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433878 a.u. The AB contribution to the correlation energy is: -0.3181525 a.u. The total correlation energy is -0.404928136624 a.u. Convergence information after 12 iterations: Largest element of residual vector : 0.56498181E-06. Largest element of DIIS residual : -0.29198965E-06. W(mnij) AB contribution = 0.0711995650 a.u. W(abef) AB contribution = 0.0785437653 a.u. W(mbej) AB contribution = -0.2060408420 a.u. After 13 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000019-0.0000001294 4 10 T2 AA 0.0000000000-0.0000000210 9 4 25 12 T2 AB 0.0000000000-0.0000000942 5 5 24 24 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433878 a.u. The AB contribution to the correlation energy is: -0.3181525 a.u. The total correlation energy is -0.404928130969 a.u. Convergence information after 13 iterations: Largest element of residual vector : -0.12937111E-06. Largest element of DIIS residual : -0.83971025E-07. W(mnij) AB contribution = 0.0711995451 a.u. W(abef) AB contribution = 0.0785437433 a.u. W(mbej) AB contribution = -0.2060407671 a.u. After 14 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000010 0.0000000653 9 25 T2 AA 0.0000000000-0.0000000087 9 4 25 12 T2 AB 0.0000000000 0.0000000289 5 5 25 24 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433878 a.u. The AB contribution to the correlation energy is: -0.3181525 a.u. The total correlation energy is -0.404928125381 a.u. Convergence information after 14 iterations: Largest element of residual vector : 0.65276890E-07. Largest element of DIIS residual : 0.24573294E-07. W(mnij) AB contribution = 0.0711995361 a.u. W(abef) AB contribution = 0.0785437304 a.u. W(mbej) AB contribution = -0.2060407255 a.u. After 15 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000003 0.0000000214 9 25 T2 AA 0.0000000000 0.0000000016 8 4 25 10 T2 AB 0.0000000000-0.0000000081 5 5 24 24 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433878 a.u. The AB contribution to the correlation energy is: -0.3181525 a.u. The total correlation energy is -0.404928124780 a.u. Convergence information after 15 iterations: Largest element of residual vector : 0.21441141E-07. Largest element of DIIS residual : 0.16373709E-07. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01520 [ 4 14 ] 0.01033 [ 4 17 ]-0.00800 [ 3 13 ]-0.00760 [ 3 18 ] 0.00730 [ 4 12 ]-0.00729 [ 5 14 ] 0.00642 [ 9 24 ]-0.00615 [ 3 10 ] 0.00611 [ 5 11 ] 0.00586 [ 3 14 ] 0.00567 [ 2 10 ]-0.00514 [ 8 27 ] 0.00513 [ 7 25 ]-0.00497 [ 9 26 ] 0.00493 ----------------------------------------------------------------------------- Norm of T1AA vector ( 130 symmetry allowed elements): 0.0355103453. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05921 [ 3 3 25 25]-0.03868 [ 4 3 25 25]-0.03503 [ 3 4 25 25]-0.03503 [ 4 4 25 24] 0.03255 [ 4 4 24 25] 0.03255 [ 5 5 25 25]-0.03003 [ 5 5 27 27]-0.02439 [ 5 4 25 25]-0.02415 [ 4 5 25 25]-0.02415 [ 5 5 24 24]-0.02209 [ 4 4 24 24]-0.02198 [ 9 9 12 12]-0.02173 [ 5 4 24 25] 0.02034 [ 4 5 25 24] 0.02034 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.3135273832. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0711995358 a.u. W(abef) AB contribution = 0.0785437292 a.u. W(mbej) AB contribution = -0.2060407219 a.u. After 16 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000001 0.0000000095 9 25 T2 AA 0.0000000000-0.0000000008 5 4 25 24 T2 AB 0.0000000000-0.0000000030 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433878 a.u. The AB contribution to the correlation energy is: -0.3181525 a.u. The total correlation energy is -0.404928125779 a.u. Convergence information after 16 iterations: Largest element of residual vector : 0.94902811E-08. Largest element of DIIS residual : 0.67494770E-08. W(mnij) AB contribution = 0.0711995374 a.u. W(abef) AB contribution = 0.0785437312 a.u. W(mbej) AB contribution = -0.2060407279 a.u. After 17 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000001 0.0000000063 9 25 T2 AA 0.0000000000-0.0000000004 5 3 27 25 T2 AB 0.0000000000-0.0000000015 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433878 a.u. The AB contribution to the correlation energy is: -0.3181525 a.u. The total correlation energy is -0.404928126143 a.u. Convergence information after 17 iterations: Largest element of residual vector : 0.62546073E-08. Largest element of DIIS residual : 0.38678072E-08. W(mnij) AB contribution = 0.0711995382 a.u. W(abef) AB contribution = 0.0785437321 a.u. W(mbej) AB contribution = -0.2060407309 a.u. After 18 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000023 9 25 T2 AA 0.0000000000 0.0000000001 9 5 25 12 T2 AB 0.0000000000-0.0000000012 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433878 a.u. The AB contribution to the correlation energy is: -0.3181525 a.u. The total correlation energy is -0.404928126618 a.u. Convergence information after 18 iterations: Largest element of residual vector : 0.23220399E-08. Largest element of DIIS residual : 0.14366468E-08. W(mnij) AB contribution = 0.0711995385 a.u. W(abef) AB contribution = 0.0785437326 a.u. W(mbej) AB contribution = -0.2060407324 a.u. After 19 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000013 9 25 T2 AA 0.0000000000 0.0000000000 9 5 25 12 T2 AB 0.0000000000-0.0000000003 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433878 a.u. The AB contribution to the correlation energy is: -0.3181525 a.u. The total correlation energy is -0.404928126698 a.u. Convergence information after 19 iterations: Largest element of residual vector : 0.12802871E-08. Largest element of DIIS residual : 0.70454568E-09. W(mnij) AB contribution = 0.0711995386 a.u. W(abef) AB contribution = 0.0785437326 a.u. W(mbej) AB contribution = -0.2060407326 a.u. After 20 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000005 9 25 T2 AA 0.0000000000 0.0000000000 9 4 25 12 T2 AB 0.0000000000 0.0000000001 5 5 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433878 a.u. The AB contribution to the correlation energy is: -0.3181525 a.u. The total correlation energy is -0.404928126730 a.u. Convergence information after 20 iterations: Largest element of residual vector : 0.47055218E-09. Largest element of DIIS residual : -0.32265552E-09. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01520 [ 4 14 ] 0.01033 [ 4 17 ]-0.00800 [ 3 13 ]-0.00760 [ 3 18 ] 0.00730 [ 4 12 ]-0.00729 [ 5 14 ] 0.00642 [ 9 24 ]-0.00615 [ 3 10 ] 0.00611 [ 5 11 ] 0.00586 [ 3 14 ] 0.00567 [ 2 10 ]-0.00514 [ 8 27 ] 0.00513 [ 7 25 ]-0.00497 [ 9 26 ] 0.00493 ----------------------------------------------------------------------------- Norm of T1AA vector ( 130 symmetry allowed elements): 0.0355103579. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05921 [ 3 3 25 25]-0.03868 [ 4 3 25 25]-0.03503 [ 3 4 25 25]-0.03503 [ 4 4 25 24] 0.03255 [ 4 4 24 25] 0.03255 [ 5 5 25 25]-0.03003 [ 5 5 27 27]-0.02439 [ 5 4 25 25]-0.02415 [ 4 5 25 25]-0.02415 [ 5 5 24 24]-0.02209 [ 4 4 24 24]-0.02198 [ 9 9 12 12]-0.02173 [ 5 4 24 25] 0.02034 [ 4 5 25 24] 0.02034 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.3135273905. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0711995385 a.u. W(abef) AB contribution = 0.0785437326 a.u. W(mbej) AB contribution = -0.2060407325 a.u. After 21 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000002 9 25 T2 AA 0.0000000000 0.0000000000 4 3 25 24 T2 AB 0.0000000000 0.0000000001 5 5 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433878 a.u. The AB contribution to the correlation energy is: -0.3181525 a.u. The total correlation energy is -0.404928126714 a.u. Convergence information after 21 iterations: Largest element of residual vector : 0.20077381E-09. Largest element of DIIS residual : -0.75743567E-10. W(mnij) AB contribution = 0.0711995385 a.u. W(abef) AB contribution = 0.0785437325 a.u. W(mbej) AB contribution = -0.2060407323 a.u. After 22 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000-0.0000000001 9 24 T2 AA 0.0000000000 0.0000000000 4 3 25 24 T2 AB 0.0000000000 0.0000000000 5 5 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433878 a.u. The AB contribution to the correlation energy is: -0.3181525 a.u. The total correlation energy is -0.404928126701 a.u. Convergence information after 22 iterations: Largest element of residual vector : -0.51883137E-10. Largest element of DIIS residual : -0.24058716E-10. Amplitude equations converged in 22iterations. The AA contribution to the correlation energy is: -0.0433878 a.u. The AB contribution to the correlation energy is: -0.3181525 a.u. The total correlation energy is -0.404928126695 a.u. The CC iterations have converged. Summary of iterative solution of CC equations ----------------------------------------------------------- Correlation Total Iteration Energy Energy ----------------------------------------------------------- 0 -0.391310323060 -151.174905510697 DIIS 1 -0.392900310794 -151.176495498432 DIIS 2 -0.402325452233 -151.185920639870 DIIS 3 -0.403576412225 -151.187171599863 DIIS 4 -0.404848798941 -151.188443986578 DIIS 5 -0.404917577851 -151.188512765489 DIIS 6 -0.404929361310 -151.188524548948 DIIS 7 -0.404927168649 -151.188522356287 DIIS 8 -0.404927523801 -151.188522711439 DIIS 9 -0.404928003151 -151.188523190789 DIIS 10 -0.404928043280 -151.188523230917 DIIS 11 -0.404928165672 -151.188523353310 DIIS 12 -0.404928136624 -151.188523324262 DIIS 13 -0.404928130969 -151.188523318606 DIIS 14 -0.404928125381 -151.188523313018 DIIS 15 -0.404928124780 -151.188523312417 DIIS 16 -0.404928125779 -151.188523313416 DIIS 17 -0.404928126143 -151.188523313781 DIIS 18 -0.404928126618 -151.188523314255 DIIS 19 -0.404928126698 -151.188523314336 DIIS 20 -0.404928126730 -151.188523314367 DIIS 21 -0.404928126714 -151.188523314352 DIIS 22 -0.404928126695 -151.188523314333 DIIS ----------------------------------------------------------- A miracle has come to pass. The CC iterations have converged. @CHECKOUT-I, Total execution time : 3.0100 seconds. in runit xvcc 0 GETMEM: Allocated 152 MB of memory in. there are 1 more gradients @CHECKOUT-I, Total execution time : 0.0000 seconds. in runit xsymcor 0 1 O 8 15.99491 2 O 8 15.99491 3 H 1 1.00783 4 H 1 1.00783 Rotational constants (in cm-1): 0.8513950703 0.8841183876 9.9896867764 Rotational constants (in MHz): 25524.1856615790 26505.2061707011 299483.3172912032 ******************************************************************************** The full molecular point group is C2 . The largest Abelian subgroup of the full molecular point group is C2 . The computational point group is C2 . ******************************************************************************** There are 38 basis functions. @GEOPT-W, Archive file not created for single-point calculation. in runit xjoda 0 One- and two-electron integrals over symmetry-adapted AOs are calculated. Spherical harmonics are used. Integrals less than 0.10E-13 are neglected. Nuclear repulsion energy : 36.7849242135 a.u. required memory for a1 array 4027556 words required memory for a2 array 2092120 words GETMEM: Allocated 30 MB of memory in. @MOLECU-I, One electron integrals required 0.01000 seconds. @TWOEL-I, 31002 integrals of symmetry type I I I I @TWOEL-I, 55925 integrals of symmetry type I J I J @TWOEL-I, 30812 integrals of symmetry type I I J J @TWOEL-I, Total number of 2-e integrals 117739. @MOLECU-I, Two electron integrals required 0.35000 seconds. @CHECKOUT-I, Total execution time : 0.3700 seconds. in runit xvmol 0 GETMEM: Allocated 152 MB of memory in. @CHECKOUT-I, Total execution time : 0.0100 seconds. in runit xvmol2ja 0 There are 38 functions in the AO basis. There are 2 irreducible representations. Irrep # of functions 1 19 2 19 Parameters for SCF calculation: SCF reference function: RHF Maximum number of iterations: 150 Full symmetry point group: C2 Computational point group: C2 Initial density matrix: MOREAD SCF convergence tolerance: 10**(-10) DIIS convergence acceleration: ON Latest start for DIIS: 8 DIIS order: 6 Memory information: 122531 words required. Fock matrices are constructed from AO integral file. GETMEM: Allocated 0 MB of memory in. Initialization and symmetry analysis required 0.000 seconds. @INITGES-I, Occupancies from core Hamiltonian: Alpha population by irrep: 5 4 Beta population by irrep: 5 4 -------------------------------------------------------------------- Iteration Total Energy Largest Density Difference -------------------------------------------------------------------- processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 0 36.7849242135 0.0000000000D+00 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 1 -139.4532316616 0.4618968640D+01 largest error matrix element: -0.1880033230D+01 norm of error vector: 0.7744656472D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 2 -142.7166715300 0.4337346509D+01 largest error matrix element: -0.1474153892D+01 norm of error vector: 0.6997703639D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 3 -148.1484159077 0.4219900571D+01 largest error matrix element: -0.1128183028D+01 norm of error vector: 0.4957467394D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 4 -149.9641626925 0.1628350651D+01 largest error matrix element: 0.7128469712D+00 norm of error vector: 0.2946957296D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 5 -150.5856661689 0.6889971644D+00 largest error matrix element: 0.3540581439D+00 norm of error vector: 0.1491845373D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 6 -150.7371572979 0.4264729678D+00 largest error matrix element: 0.1905810749D+00 norm of error vector: 0.7217060815D+00 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 7 -150.7731400822 0.1776112628D+00 largest error matrix element: 0.8502676377D-01 norm of error vector: 0.3450589684D+00 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 8 -150.7835880539 0.6633130329D-01 largest error matrix element: 0.8037843336D-03 norm of error vector: 0.4295524877D-02 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 9 -150.7835951802 0.1006826986D-02 largest error matrix element: 0.4565958332D-03 norm of error vector: 0.1467738835D-02 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 10 -150.7835962393 0.6643618823D-03 largest error matrix element: -0.1885741412D-03 norm of error vector: 0.4255965316D-03 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 11 -150.7835963406 0.2923828114D-03 largest error matrix element: 0.7478359808D-04 norm of error vector: 0.1601831241D-03 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 12 -150.7835963588 0.1567551301D-03 largest error matrix element: -0.1542305337D-04 norm of error vector: 0.4342056856D-04 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 13 -150.7835963599 0.3378959029D-04 largest error matrix element: -0.2733130556D-05 norm of error vector: 0.8588354763D-05 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 14 -150.7835963600 0.6710282441D-05 largest error matrix element: -0.4246148860D-06 norm of error vector: 0.1910586353D-05 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 15 -150.7835963600 0.4828822096D-06 largest error matrix element: 0.8993603918D-07 norm of error vector: 0.5365131066D-06 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 16 -150.7835963600 0.1842705864D-06 largest error matrix element: 0.1993861932D-07 norm of error vector: 0.8743998261D-07 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 17 -150.7835963600 0.2132782116D-07 largest error matrix element: 0.6049837792D-08 norm of error vector: 0.2972254182D-07 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 18 -150.7835963600 0.6416740583D-08 largest error matrix element: -0.2326439442D-08 norm of error vector: 0.9451705419D-08 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 19 -150.7835963600 0.3428857989D-08 largest error matrix element: 0.8500938025D-09 norm of error vector: 0.2229850294D-08 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 20 -150.7835963600 0.1305653599D-08 largest error matrix element: -0.3227287712D-09 norm of error vector: 0.7118858961D-09 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 21 -150.7835963600 0.4755544500D-09 largest error matrix element: 0.1380014614D-09 norm of error vector: 0.3103589782D-09 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 22 -150.7835963600 0.2669667196D-09 largest error matrix element: -0.3508617442D-10 norm of error vector: 0.9872099289D-10 current occupation vector 5 4 5 4 SCF has converged. processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. E(SCF)= -150.7835963600 0.7851527067D-10 Eigenvector printing suppressed. @PUTMOS-I, Writing converged MOs to NEWMOS. @PUTMOS-I, Symmetry 1 Full 4 Partial 3 @PUTMOS-I, Symmetry 2 Full 4 Partial 3 @PUTMOS-I, NEWMOS already exists and will be deleted. @PRJDEN-I, Analyzing reference function density. Trace of projected alpha density matrix = 1.000000000 Alpha part of wavefunction is symmetric. ORBITAL EIGENVALUES (ALPHA) (1H = 27.2116089 eV) MO # E(hartree) E(eV) FULLSYM COMPSYM ---- -------------------- -------------------- ------- --------- 1 1 -20.6243082309 -561.2206091381 A A (1) 2 20 -20.6240205236 -561.2127801605 B B (2) 3 2 -1.4678273144 -39.9419427938 A A (1) 4 21 -1.2067050152 -32.8363849165 B B (2) 5 22 -0.7036132478 -19.1464485075 B B (2) 6 3 -0.6994652882 -19.0335758526 A A (1) 7 4 -0.5989145061 -16.2974272977 A A (1) 8 5 -0.5120428997 -13.9335111194 A A (1) 9 23 -0.4749860290 -12.9251340467 B B (2) +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 10 6 0.1873810206 5.0989390454 A A (1) 11 24 0.1919431674 5.2230823991 B B (2) 12 25 0.3029941403 8.2449580416 B B (2) 13 26 0.8175955836 22.2480912487 B B (2) 14 7 0.8194862866 22.2995403202 A A (1) 15 27 1.1182842158 30.4303127035 B B (2) 16 8 1.1399040531 31.0186232608 A A (1) 17 9 1.1532121745 31.3807586557 A A (1) 18 28 1.2141002166 33.0376202422 B B (2) 19 29 1.2814017782 34.8690040164 B B (2) 20 10 1.3428070260 36.5399396012 A A (1) 21 30 1.4626193513 39.8002257387 B B (2) 22 11 1.5111961742 41.1220792435 A A (1) 23 31 1.6416636583 44.6723093931 B B (2) 24 12 1.6762747599 45.6141331543 A A (1) 25 13 1.9514935541 53.1032793383 A A (1) 26 32 2.0073120399 54.6221901421 B B (2) 27 14 2.4180583988 65.7992594133 A A (1) 28 33 2.4251454060 65.9921082803 B B (2) 29 15 2.7416335386 74.6042595621 A A (1) 30 16 2.7659628803 75.2663000936 A A (1) 31 34 2.8973133684 78.8405582029 B B (2) 32 17 3.2462894884 88.3367598919 A A (1) 33 35 3.2852723313 89.3975457655 B B (2) 34 36 3.4331375329 93.4211958008 B B (2) 35 18 3.5349101867 96.1905934490 A A (1) 36 37 3.8921933267 105.9128425177 B B (2) 37 19 3.9352819203 107.0853524732 A A (1) 38 38 4.2343132210 115.2224752748 B B (2) VSCF finished. @CHECKOUT-I, Total execution time : 0.1600 seconds. in runit xvscf 0 GETMEM: Allocated 152 MB of memory in. Full RHF integral transformation Transformation of IIII integrals : 1 pass through the AO integral file was required. 31002 AO integrals were read. 36290 MO integrals were written to HF2. Transformation of IIJJ integrals : 1 pass through the AO integral file was required. 30812 AO integrals were read. 36100 MO integrals were written to HF2. Transformation of IJIJ integrals : 1 pass through the AO integral file was required. 55925 AO integrals were read. 65341 MO integrals were written to HF2. Summary of active molecular orbitals: ------------------------------------------------------------------------ Index Eigenvalue Symmetry Index Eigenvalue Symmetry ------------------------------------------------------------------------ 1 -20.6243082 1 20 2.7659629 1 2 -1.4678273 1 21 3.2462895 1 3 -0.6994653 1 22 3.5349102 1 4 -0.5989145 1 23 3.9352819 1 5 -0.5120429 1 24 0.1919432 2 6 -20.6240205 2 25 0.3029941 2 7 -1.2067050 2 26 0.8175956 2 8 -0.7036132 2 27 1.1182842 2 9 -0.4749860 2 28 1.2141002 2 10 0.1873810 1 29 1.2814018 2 11 0.8194863 1 30 1.4626194 2 12 1.1399041 1 31 1.6416637 2 13 1.1532122 1 32 2.0073120 2 14 1.3428070 1 33 2.4251454 2 15 1.5111962 1 34 2.8973134 2 16 1.6762748 1 35 3.2852723 2 17 1.9514936 1 36 3.4331375 2 18 2.4180584 1 37 3.8921933 2 19 2.7416335 1 38 4.2343132 2 ------------------------------------------------------------------------ @CHECKOUT-I, Total execution time : 0.1300 seconds. in runit xvtran 0 GETMEM: Allocated 152 MB of memory in. Processing integrals for CCSD calculation. @GMOIAA-I, Processing MO integrals for spin case AA. @GMOIAA-I, Generation of integral list completed. TYPE NUMBER ---- -------- PPPP 47580 PPPH 56760 PPHH 17161 PHPH 9825 PHHH 5870 HHHH 535 TOTAL 137731 compressed abcd list will be used compressed abcd list will be used @FORMT2-I, Second-order MBPT correlation energies: ---------------------------------------------- E(SCF) = -150.783596359979 a.u. E2(AA) = -0.050040448981 a.u. E2(AB) = -0.291229370829 a.u. E2(TOT) = -0.391310268790 a.u. Total MBPT(2) energy = -151.174906628770 a.u. ---------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.04728 [ 3 3 25 25]-0.03409 [ 4 3 25 25]-0.02887 [ 3 4 25 25]-0.02887 [ 4 4 25 24] 0.02517 [ 4 4 24 25] 0.02517 [ 5 5 27 27]-0.02328 [ 9 9 12 12]-0.02119 [ 5 5 25 25]-0.02095 [ 5 4 27 25] 0.02074 [ 4 5 25 27] 0.02074 [ 9 4 12 25] 0.01877 [ 4 9 25 12] 0.01877 [ 9 3 12 25] 0.01766 [ 3 9 25 12] 0.01766 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.2794037395. ----------------------------------------------------------------------------- @CHECKOUT-I, Total execution time : 0.0600 seconds. in runit xintprc 0 GETMEM: Allocated 152 MB of memory in. CCSD energy will be calculated. Correlation energies computed from initial T amplitudes: Initial T amplitudes: Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.04728 [ 3 3 25 25]-0.03409 [ 4 3 25 25]-0.02887 [ 3 4 25 25]-0.02887 [ 4 4 25 24] 0.02517 [ 4 4 24 25] 0.02517 [ 5 5 27 27]-0.02328 [ 9 9 12 12]-0.02119 [ 5 5 25 25]-0.02095 [ 5 4 27 25] 0.02074 [ 4 5 25 27] 0.02074 [ 9 4 12 25] 0.01877 [ 4 9 25 12] 0.01877 [ 9 3 12 25] 0.01766 [ 3 9 25 12] 0.01766 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.2794037395. ----------------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0500404 a.u. The AB contribution to the correlation energy is: -0.2912294 a.u. The total correlation energy is -0.391310268790 a.u. W(mnij) AB contribution = 0.0557048214 a.u. W(abef) AB contribution = 0.0618816303 a.u. W(mbej) AB contribution = -0.1462860453 a.u. After 1 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0002053502 0.0093856923 8 24 T2 AA 0.0000026631 0.0040765676 9 4 25 12 T2 AB 0.0000010826-0.0042137753 5 5 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0446871 a.u. The AB contribution to the correlation energy is: -0.3035255 a.u. The total correlation energy is -0.392899642907 a.u. Convergence information after 1 iterations: Largest element of residual vector : 0.93856923E-02. Largest element of DIIS residual : 0.93856923E-02. W(mnij) AB contribution = 0.0623271441 a.u. W(abef) AB contribution = 0.0685771190 a.u. W(mbej) AB contribution = -0.1748521370 a.u. After 2 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000322118 0.0016142840 8 24 T2 AA 0.0000003378-0.0003135478 3 2 26 25 T2 AB 0.0000005302-0.0049391967 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0442900 a.u. The AB contribution to the correlation energy is: -0.3137447 a.u. The total correlation energy is -0.402324661357 a.u. Convergence information after 2 iterations: Largest element of residual vector : -0.49391967E-02. Largest element of DIIS residual : -0.49853763E-02. W(mnij) AB contribution = 0.0683764327 a.u. W(abef) AB contribution = 0.0753474586 a.u. W(mbej) AB contribution = -0.1951655228 a.u. After 3 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000263005 0.0019461705 8 24 T2 AA 0.0000002783 0.0004776490 9 4 25 12 T2 AB 0.0000001702-0.0012733647 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0437028 a.u. The AB contribution to the correlation energy is: -0.3161698 a.u. The total correlation energy is -0.403575367940 a.u. Convergence information after 3 iterations: Largest element of residual vector : 0.19461705E-02. Largest element of DIIS residual : 0.13787924E-02. W(mnij) AB contribution = 0.0709059212 a.u. W(abef) AB contribution = 0.0781358422 a.u. W(mbej) AB contribution = -0.2047629685 a.u. After 4 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000061029 0.0004490411 8 24 T2 AA 0.0000000460 0.0000693999 5 3 25 24 T2 AB 0.0000000460-0.0003130969 5 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0434399 a.u. The AB contribution to the correlation energy is: -0.3179679 a.u. The total correlation energy is -0.404847658087 a.u. Convergence information after 4 iterations: Largest element of residual vector : 0.44904111E-03. Largest element of DIIS residual : -0.25049841E-03. W(mnij) AB contribution = 0.0711732596 a.u. W(abef) AB contribution = 0.0784924905 a.u. W(mbej) AB contribution = -0.2059023259 a.u. After 5 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000035626-0.0002522466 8 25 T2 AA 0.0000000110 0.0000257015 5 4 25 24 T2 AB 0.0000000121 0.0000903667 5 4 25 24 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433904 a.u. The AB contribution to the correlation energy is: -0.3181356 a.u. The total correlation energy is -0.404916411376 a.u. Convergence information after 5 iterations: Largest element of residual vector : -0.25224664E-03. Largest element of DIIS residual : -0.19688919E-03. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01502 [ 4 14 ] 0.01035 [ 4 17 ]-0.00800 [ 3 13 ]-0.00761 [ 3 18 ] 0.00730 [ 4 12 ]-0.00729 [ 5 14 ] 0.00642 [ 3 10 ] 0.00611 [ 5 11 ] 0.00585 [ 9 24 ]-0.00584 [ 3 14 ] 0.00567 [ 2 10 ]-0.00517 [ 8 27 ] 0.00510 [ 7 25 ]-0.00495 [ 9 26 ] 0.00490 ----------------------------------------------------------------------------- Norm of T1AA vector ( 130 symmetry allowed elements): 0.0353391951. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05927 [ 3 3 25 25]-0.03875 [ 4 3 25 25]-0.03506 [ 3 4 25 25]-0.03506 [ 4 4 25 24] 0.03259 [ 4 4 24 25] 0.03259 [ 5 5 25 25]-0.02999 [ 5 5 27 27]-0.02438 [ 5 4 25 25]-0.02408 [ 4 5 25 25]-0.02408 [ 5 5 24 24]-0.02206 [ 4 4 24 24]-0.02200 [ 9 9 12 12]-0.02173 [ 5 4 24 25] 0.02029 [ 4 5 25 24] 0.02029 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.3135641306. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0712192877 a.u. W(abef) AB contribution = 0.0785623734 a.u. W(mbej) AB contribution = -0.2061103435 a.u. After 6 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000013162-0.0000945410 8 25 T2 AA 0.0000000044-0.0000071422 4 3 25 24 T2 AB 0.0000000046 0.0000357943 3 3 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433831 a.u. The AB contribution to the correlation energy is: -0.3181619 a.u. The total correlation energy is -0.404928187914 a.u. Convergence information after 6 iterations: Largest element of residual vector : -0.94541009E-04. Largest element of DIIS residual : -0.56192140E-04. W(mnij) AB contribution = 0.0711963006 a.u. W(abef) AB contribution = 0.0785404515 a.u. W(mbej) AB contribution = -0.2060352002 a.u. After 7 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000006280-0.0000486141 9 24 T2 AA 0.0000000022-0.0000045098 4 3 25 24 T2 AB 0.0000000016 0.0000126705 3 3 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433870 a.u. The AB contribution to the correlation energy is: -0.3181520 a.u. The total correlation energy is -0.404925996559 a.u. Convergence information after 7 iterations: Largest element of residual vector : -0.48614053E-04. Largest element of DIIS residual : 0.30501009E-04. W(mnij) AB contribution = 0.0711984184 a.u. W(abef) AB contribution = 0.0785427992 a.u. W(mbej) AB contribution = -0.2060381912 a.u. After 8 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000002529 0.0000238831 9 25 T2 AA 0.0000000007-0.0000018086 4 3 25 24 T2 AB 0.0000000007 0.0000047444 4 3 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433879 a.u. The AB contribution to the correlation energy is: -0.3181506 a.u. The total correlation energy is -0.404926351746 a.u. Convergence information after 8 iterations: Largest element of residual vector : 0.23883119E-04. Largest element of DIIS residual : 0.18493639E-04. W(mnij) AB contribution = 0.0711965096 a.u. W(abef) AB contribution = 0.0785399593 a.u. W(mbej) AB contribution = -0.2060297361 a.u. After 9 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000001365 0.0000127719 9 25 T2 AA 0.0000000003-0.0000004732 4 3 25 24 T2 AB 0.0000000003-0.0000034368 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433884 a.u. The AB contribution to the correlation energy is: -0.3181499 a.u. The total correlation energy is -0.404926831349 a.u. Convergence information after 9 iterations: Largest element of residual vector : 0.12771889E-04. Largest element of DIIS residual : 0.83872678E-05. W(mnij) AB contribution = 0.0711975339 a.u. W(abef) AB contribution = 0.0785410843 a.u. W(mbej) AB contribution = -0.2060329817 a.u. After 10 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000727 0.0000071231 9 25 T2 AA 0.0000000002 0.0000003638 5 3 25 24 T2 AB 0.0000000002-0.0000016185 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433883 a.u. The AB contribution to the correlation energy is: -0.3181502 a.u. The total correlation energy is -0.404926871156 a.u. Convergence information after 10 iterations: Largest element of residual vector : 0.71231330E-05. Largest element of DIIS residual : 0.28520319E-05. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01520 [ 4 14 ] 0.01034 [ 4 17 ]-0.00800 [ 3 13 ]-0.00760 [ 3 18 ] 0.00730 [ 4 12 ]-0.00729 [ 5 14 ] 0.00641 [ 9 24 ]-0.00614 [ 3 10 ] 0.00612 [ 5 11 ] 0.00585 [ 3 14 ] 0.00566 [ 2 10 ]-0.00515 [ 8 27 ] 0.00513 [ 7 25 ]-0.00497 [ 9 26 ] 0.00493 ----------------------------------------------------------------------------- Norm of T1AA vector ( 130 symmetry allowed elements): 0.0355078757. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05927 [ 3 3 25 25]-0.03865 [ 4 3 25 25]-0.03503 [ 3 4 25 25]-0.03503 [ 4 4 25 24] 0.03259 [ 4 4 24 25] 0.03259 [ 5 5 25 25]-0.03001 [ 5 5 27 27]-0.02438 [ 5 4 25 25]-0.02414 [ 4 5 25 25]-0.02414 [ 5 5 24 24]-0.02208 [ 4 4 24 24]-0.02200 [ 9 9 12 12]-0.02173 [ 5 4 24 25] 0.02034 [ 4 5 25 24] 0.02034 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.3135215622. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0711974153 a.u. W(abef) AB contribution = 0.0785409236 a.u. W(mbej) AB contribution = -0.2060326158 a.u. After 11 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000237 0.0000017449 9 25 T2 AA 0.0000000001 0.0000002202 5 3 25 24 T2 AB 0.0000000001-0.0000008977 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433883 a.u. The AB contribution to the correlation energy is: -0.3181503 a.u. The total correlation energy is -0.404926993361 a.u. Convergence information after 11 iterations: Largest element of residual vector : 0.17448912E-05. Largest element of DIIS residual : 0.80072029E-06. W(mnij) AB contribution = 0.0711975089 a.u. W(abef) AB contribution = 0.0785411248 a.u. W(mbej) AB contribution = -0.2060332122 a.u. After 12 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000070 0.0000005645 9 25 T2 AA 0.0000000000 0.0000000738 5 3 25 24 T2 AB 0.0000000000 0.0000001635 5 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433883 a.u. The AB contribution to the correlation energy is: -0.3181504 a.u. The total correlation energy is -0.404926964298 a.u. Convergence information after 12 iterations: Largest element of residual vector : 0.56453762E-06. Largest element of DIIS residual : -0.29246330E-06. W(mnij) AB contribution = 0.0711974673 a.u. W(abef) AB contribution = 0.0785410803 a.u. W(mbej) AB contribution = -0.2060330812 a.u. After 13 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000019-0.0000001291 4 10 T2 AA 0.0000000000-0.0000000210 9 4 25 12 T2 AB 0.0000000000-0.0000000941 5 5 24 24 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433883 a.u. The AB contribution to the correlation energy is: -0.3181504 a.u. The total correlation energy is -0.404926958630 a.u. Convergence information after 13 iterations: Largest element of residual vector : -0.12907118E-06. Largest element of DIIS residual : -0.83840997E-07. W(mnij) AB contribution = 0.0711974474 a.u. W(abef) AB contribution = 0.0785410582 a.u. W(mbej) AB contribution = -0.2060330064 a.u. After 14 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000010 0.0000000652 9 25 T2 AA 0.0000000000-0.0000000087 9 4 25 12 T2 AB 0.0000000000 0.0000000288 5 5 25 24 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433883 a.u. The AB contribution to the correlation energy is: -0.3181504 a.u. The total correlation energy is -0.404926953050 a.u. Convergence information after 14 iterations: Largest element of residual vector : 0.65208836E-07. Largest element of DIIS residual : 0.24571590E-07. W(mnij) AB contribution = 0.0711974384 a.u. W(abef) AB contribution = 0.0785410453 a.u. W(mbej) AB contribution = -0.2060329648 a.u. After 15 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000003 0.0000000214 9 25 T2 AA 0.0000000000 0.0000000016 8 4 25 10 T2 AB 0.0000000000-0.0000000081 5 5 24 24 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433883 a.u. The AB contribution to the correlation energy is: -0.3181504 a.u. The total correlation energy is -0.404926952450 a.u. Convergence information after 15 iterations: Largest element of residual vector : 0.21383817E-07. Largest element of DIIS residual : 0.16320782E-07. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01520 [ 4 14 ] 0.01034 [ 4 17 ]-0.00800 [ 3 13 ]-0.00760 [ 3 18 ] 0.00730 [ 4 12 ]-0.00729 [ 5 14 ] 0.00641 [ 9 24 ]-0.00615 [ 3 10 ] 0.00612 [ 5 11 ] 0.00585 [ 3 14 ] 0.00566 [ 2 10 ]-0.00515 [ 8 27 ] 0.00513 [ 7 25 ]-0.00497 [ 9 26 ] 0.00493 ----------------------------------------------------------------------------- Norm of T1AA vector ( 130 symmetry allowed elements): 0.0355077008. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05927 [ 3 3 25 25]-0.03865 [ 4 3 25 25]-0.03503 [ 3 4 25 25]-0.03503 [ 4 4 25 24] 0.03259 [ 4 4 24 25] 0.03259 [ 5 5 25 25]-0.03000 [ 5 5 27 27]-0.02438 [ 5 4 25 25]-0.02414 [ 4 5 25 25]-0.02414 [ 5 5 24 24]-0.02208 [ 4 4 24 24]-0.02200 [ 9 9 12 12]-0.02173 [ 5 4 24 25] 0.02034 [ 4 5 25 24] 0.02034 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.3135218940. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0711974381 a.u. W(abef) AB contribution = 0.0785410441 a.u. W(mbej) AB contribution = -0.2060329613 a.u. After 16 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000001 0.0000000095 9 25 T2 AA 0.0000000000-0.0000000008 5 4 25 24 T2 AB 0.0000000000-0.0000000030 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433883 a.u. The AB contribution to the correlation energy is: -0.3181504 a.u. The total correlation energy is -0.404926953445 a.u. Convergence information after 16 iterations: Largest element of residual vector : 0.94764768E-08. Largest element of DIIS residual : 0.67354701E-08. W(mnij) AB contribution = 0.0711974397 a.u. W(abef) AB contribution = 0.0785410461 a.u. W(mbej) AB contribution = -0.2060329672 a.u. After 17 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000001 0.0000000062 9 25 T2 AA 0.0000000000-0.0000000004 5 3 27 25 T2 AB 0.0000000000-0.0000000015 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433883 a.u. The AB contribution to the correlation energy is: -0.3181504 a.u. The total correlation energy is -0.404926953809 a.u. Convergence information after 17 iterations: Largest element of residual vector : 0.62410151E-08. Largest element of DIIS residual : 0.38603435E-08. W(mnij) AB contribution = 0.0711974405 a.u. W(abef) AB contribution = 0.0785410470 a.u. W(mbej) AB contribution = -0.2060329702 a.u. After 18 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000023 9 25 T2 AA 0.0000000000 0.0000000001 9 5 25 12 T2 AB 0.0000000000-0.0000000012 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433883 a.u. The AB contribution to the correlation energy is: -0.3181504 a.u. The total correlation energy is -0.404926954282 a.u. Convergence information after 18 iterations: Largest element of residual vector : 0.23177710E-08. Largest element of DIIS residual : 0.14324772E-08. W(mnij) AB contribution = 0.0711974408 a.u. W(abef) AB contribution = 0.0785410475 a.u. W(mbej) AB contribution = -0.2060329717 a.u. After 19 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000013 9 25 T2 AA 0.0000000000 0.0000000000 9 5 25 12 T2 AB 0.0000000000-0.0000000003 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433883 a.u. The AB contribution to the correlation energy is: -0.3181504 a.u. The total correlation energy is -0.404926954362 a.u. Convergence information after 19 iterations: Largest element of residual vector : 0.12788873E-08. Largest element of DIIS residual : 0.70407943E-09. W(mnij) AB contribution = 0.0711974409 a.u. W(abef) AB contribution = 0.0785410476 a.u. W(mbej) AB contribution = -0.2060329719 a.u. After 20 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000005 9 25 T2 AA 0.0000000000 0.0000000000 9 4 25 12 T2 AB 0.0000000000 0.0000000001 5 5 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433883 a.u. The AB contribution to the correlation energy is: -0.3181504 a.u. The total correlation energy is -0.404926954394 a.u. Convergence information after 20 iterations: Largest element of residual vector : 0.46923676E-09. Largest element of DIIS residual : -0.32219122E-09. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01520 [ 4 14 ] 0.01034 [ 4 17 ]-0.00800 [ 3 13 ]-0.00760 [ 3 18 ] 0.00730 [ 4 12 ]-0.00729 [ 5 14 ] 0.00641 [ 9 24 ]-0.00615 [ 3 10 ] 0.00612 [ 5 11 ] 0.00585 [ 3 14 ] 0.00566 [ 2 10 ]-0.00515 [ 8 27 ] 0.00513 [ 7 25 ]-0.00497 [ 9 26 ] 0.00493 ----------------------------------------------------------------------------- Norm of T1AA vector ( 130 symmetry allowed elements): 0.0355077133. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05927 [ 3 3 25 25]-0.03865 [ 4 3 25 25]-0.03503 [ 3 4 25 25]-0.03503 [ 4 4 25 24] 0.03259 [ 4 4 24 25] 0.03259 [ 5 5 25 25]-0.03000 [ 5 5 27 27]-0.02438 [ 5 4 25 25]-0.02414 [ 4 5 25 25]-0.02414 [ 5 5 24 24]-0.02208 [ 4 4 24 24]-0.02200 [ 9 9 12 12]-0.02173 [ 5 4 24 25] 0.02034 [ 4 5 25 24] 0.02034 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.3135219013. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0711974408 a.u. W(abef) AB contribution = 0.0785410475 a.u. W(mbej) AB contribution = -0.2060329718 a.u. After 21 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000002 9 25 T2 AA 0.0000000000 0.0000000000 4 3 25 24 T2 AB 0.0000000000 0.0000000001 5 5 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433883 a.u. The AB contribution to the correlation energy is: -0.3181504 a.u. The total correlation energy is -0.404926954379 a.u. Convergence information after 21 iterations: Largest element of residual vector : 0.20039646E-09. Largest element of DIIS residual : -0.75150390E-10. W(mnij) AB contribution = 0.0711974408 a.u. W(abef) AB contribution = 0.0785410475 a.u. W(mbej) AB contribution = -0.2060329716 a.u. After 22 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000-0.0000000001 9 24 T2 AA 0.0000000000 0.0000000000 4 3 25 24 T2 AB 0.0000000000 0.0000000000 5 5 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433883 a.u. The AB contribution to the correlation energy is: -0.3181504 a.u. The total correlation energy is -0.404926954365 a.u. Convergence information after 22 iterations: Largest element of residual vector : -0.51684550E-10. Largest element of DIIS residual : -0.23987824E-10. Amplitude equations converged in 22iterations. The AA contribution to the correlation energy is: -0.0433883 a.u. The AB contribution to the correlation energy is: -0.3181504 a.u. The total correlation energy is -0.404926954360 a.u. The CC iterations have converged. Summary of iterative solution of CC equations ----------------------------------------------------------- Correlation Total Iteration Energy Energy ----------------------------------------------------------- 0 -0.391310268790 -151.174906628770 DIIS 1 -0.392899642907 -151.176496002886 DIIS 2 -0.402324661357 -151.185921021337 DIIS 3 -0.403575367940 -151.187171727919 DIIS 4 -0.404847658087 -151.188444018066 DIIS 5 -0.404916411376 -151.188512771355 DIIS 6 -0.404928187914 -151.188524547893 DIIS 7 -0.404925996559 -151.188522356538 DIIS 8 -0.404926351746 -151.188522711725 DIIS 9 -0.404926831349 -151.188523191328 DIIS 10 -0.404926871156 -151.188523231135 DIIS 11 -0.404926993361 -151.188523353340 DIIS 12 -0.404926964298 -151.188523324277 DIIS 13 -0.404926958630 -151.188523318609 DIIS 14 -0.404926953050 -151.188523313029 DIIS 15 -0.404926952450 -151.188523312429 DIIS 16 -0.404926953445 -151.188523313425 DIIS 17 -0.404926953809 -151.188523313788 DIIS 18 -0.404926954282 -151.188523314261 DIIS 19 -0.404926954362 -151.188523314342 DIIS 20 -0.404926954394 -151.188523314373 DIIS 21 -0.404926954379 -151.188523314358 DIIS 22 -0.404926954360 -151.188523314339 DIIS ----------------------------------------------------------- A miracle has come to pass. The CC iterations have converged. @CHECKOUT-I, Total execution time : 2.9000 seconds. in runit xvcc 0 GETMEM: Allocated 152 MB of memory in. there are 1 more gradients @CHECKOUT-I, Total execution time : 0.0000 seconds. in runit xsymcor 0 1 O 8 15.99491 2 O 8 15.99491 3 H 1 1.00783 4 H 1 1.00783 Rotational constants (in cm-1): 0.8513173222 0.8840828418 9.9878485149 Rotational constants (in MHz): 25521.8548310972 26504.1405355119 299428.2075910247 ******************************************************************************** The full molecular point group is C2 . The largest Abelian subgroup of the full molecular point group is C2 . The computational point group is C2 . ******************************************************************************** There are 38 basis functions. @GEOPT-W, Archive file not created for single-point calculation. in runit xjoda 0 One- and two-electron integrals over symmetry-adapted AOs are calculated. Spherical harmonics are used. Integrals less than 0.10E-13 are neglected. Nuclear repulsion energy : 36.7827273937 a.u. required memory for a1 array 4027556 words required memory for a2 array 2092120 words GETMEM: Allocated 30 MB of memory in. @MOLECU-I, One electron integrals required 0.01000 seconds. @TWOEL-I, 31002 integrals of symmetry type I I I I @TWOEL-I, 55925 integrals of symmetry type I J I J @TWOEL-I, 30812 integrals of symmetry type I I J J @TWOEL-I, Total number of 2-e integrals 117739. @MOLECU-I, Two electron integrals required 0.34000 seconds. @CHECKOUT-I, Total execution time : 0.3600 seconds. in runit xvmol 0 GETMEM: Allocated 152 MB of memory in. @CHECKOUT-I, Total execution time : 0.0000 seconds. in runit xvmol2ja 0 There are 38 functions in the AO basis. There are 2 irreducible representations. Irrep # of functions 1 19 2 19 Parameters for SCF calculation: SCF reference function: RHF Maximum number of iterations: 150 Full symmetry point group: C2 Computational point group: C2 Initial density matrix: MOREAD SCF convergence tolerance: 10**(-10) DIIS convergence acceleration: ON Latest start for DIIS: 8 DIIS order: 6 Memory information: 122531 words required. Fock matrices are constructed from AO integral file. GETMEM: Allocated 0 MB of memory in. Initialization and symmetry analysis required 0.000 seconds. @INITGES-I, Occupancies from core Hamiltonian: Alpha population by irrep: 5 4 Beta population by irrep: 5 4 -------------------------------------------------------------------- Iteration Total Energy Largest Density Difference -------------------------------------------------------------------- processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 0 36.7827273937 0.0000000000D+00 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 1 -139.4534017761 0.4618888908D+01 largest error matrix element: 0.1880060121D+01 norm of error vector: 0.7743995061D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 2 -142.7157134210 0.4337280736D+01 largest error matrix element: -0.1474232803D+01 norm of error vector: 0.6998102692D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 3 -148.1477766717 0.4219028190D+01 largest error matrix element: -0.1128291588D+01 norm of error vector: 0.4957831870D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 4 -149.9635128595 0.1628532563D+01 largest error matrix element: -0.7129736105D+00 norm of error vector: 0.2947913734D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 5 -150.5854346353 0.6892413747D+00 largest error matrix element: -0.3542405192D+00 norm of error vector: 0.1492626572D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 6 -150.7370817841 0.4267109077D+00 largest error matrix element: -0.1907066973D+00 norm of error vector: 0.7221942198D+00 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 7 -150.7731128126 0.1777303048D+00 largest error matrix element: -0.8509483925D-01 norm of error vector: 0.3453386818D+00 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 8 -150.7835782366 0.6638478226D-01 largest error matrix element: 0.8054755863D-03 norm of error vector: 0.4302822658D-02 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 9 -150.7835853936 0.1010184713D-02 largest error matrix element: -0.4577224570D-03 norm of error vector: 0.1471401586D-02 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 10 -150.7835864585 0.6663967015D-03 largest error matrix element: -0.1890294172D-03 norm of error vector: 0.4265946156D-03 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 11 -150.7835865603 0.2931308353D-03 largest error matrix element: -0.7497092970D-04 norm of error vector: 0.1605757250D-03 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 12 -150.7835865785 0.1571969353D-03 largest error matrix element: 0.1544807785D-04 norm of error vector: 0.4350054967D-04 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 13 -150.7835865797 0.3384925954D-04 largest error matrix element: 0.2735150525D-05 norm of error vector: 0.8597282530D-05 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 14 -150.7835865797 0.6716133682D-05 largest error matrix element: 0.4247474985D-06 norm of error vector: 0.1912643130D-05 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 15 -150.7835865797 0.4827778103D-06 largest error matrix element: -0.9011063296D-07 norm of error vector: 0.5369081967D-06 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 16 -150.7835865797 0.1846074884D-06 largest error matrix element: 0.1995299256D-07 norm of error vector: 0.8736594865D-07 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 17 -150.7835865797 0.2136781828D-07 largest error matrix element: -0.6065279625D-08 norm of error vector: 0.2970519591D-07 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 18 -150.7835865797 0.6427643640D-08 largest error matrix element: -0.2317588571D-08 norm of error vector: 0.9442365076D-08 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 19 -150.7835865797 0.3413361975D-08 largest error matrix element: -0.8473269514D-09 norm of error vector: 0.2223597194D-08 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 20 -150.7835865797 0.1299200206D-08 largest error matrix element: 0.3223766673D-09 norm of error vector: 0.7108956336D-09 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 21 -150.7835865797 0.4746582502D-09 largest error matrix element: 0.1379162976D-09 norm of error vector: 0.3099669258D-09 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 22 -150.7835865797 0.2669166277D-09 largest error matrix element: 0.3499242608D-10 norm of error vector: 0.9849313765D-10 current occupation vector 5 4 5 4 SCF has converged. processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. E(SCF)= -150.7835865797 0.7833499821D-10 Eigenvector printing suppressed. @PUTMOS-I, Writing converged MOs to NEWMOS. @PUTMOS-I, Symmetry 1 Full 4 Partial 3 @PUTMOS-I, Symmetry 2 Full 4 Partial 3 @PUTMOS-I, NEWMOS already exists and will be deleted. @PRJDEN-I, Analyzing reference function density. Trace of projected alpha density matrix = 1.000000000 Alpha part of wavefunction is symmetric. ORBITAL EIGENVALUES (ALPHA) (1H = 27.2116089 eV) MO # E(hartree) E(eV) FULLSYM COMPSYM ---- -------------------- -------------------- ------- --------- 1 1 -20.6243099915 -561.2206570465 A A (1) 2 20 -20.6240222789 -561.2128279243 B B (2) 3 2 -1.4677643848 -39.9402303758 A A (1) 4 21 -1.2066473464 -32.8348156542 B B (2) 5 22 -0.7035648647 -19.1451319247 B B (2) 6 3 -0.6994101987 -19.0320767776 A A (1) 7 4 -0.5989085562 -16.2972653894 A A (1) 8 5 -0.5120287100 -13.9331249955 A A (1) 9 23 -0.4749405202 -12.9238956798 B B (2) +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 10 6 0.1873662937 5.0985383031 A A (1) 11 24 0.1919064561 5.2220834261 B B (2) 12 25 0.3030034837 8.2452122900 B B (2) 13 26 0.8174337062 22.2436863036 B B (2) 14 7 0.8193617788 22.2961522617 A A (1) 15 27 1.1183015384 30.4307840813 B B (2) 16 8 1.1399378920 31.0195440726 A A (1) 17 9 1.1531962508 31.3803253469 A A (1) 18 28 1.2141881832 33.0400139561 B B (2) 19 29 1.2814284030 34.8697285187 B B (2) 20 10 1.3427819019 36.5392559334 A A (1) 21 30 1.4626295040 39.8005020102 B B (2) 22 11 1.5112197663 41.1227212237 A A (1) 23 31 1.6416244588 44.6712427120 B B (2) 24 12 1.6763728271 45.6168017188 A A (1) 25 13 1.9513153743 53.0984307812 A A (1) 26 32 2.0074474847 54.6258758145 B B (2) 27 14 2.4177343588 65.7904417644 A A (1) 28 33 2.4247690424 65.9818668232 B B (2) 29 15 2.7414835729 74.6001787551 A A (1) 30 16 2.7658816346 75.2640892677 A A (1) 31 34 2.8972428416 78.8386390568 B B (2) 32 17 3.2461502510 88.3329710164 A A (1) 33 35 3.2851100711 89.3931304049 B B (2) 34 36 3.4330687156 93.4193231709 B B (2) 35 18 3.5348685069 96.1894592762 A A (1) 36 37 3.8922241233 105.9136805437 B B (2) 37 19 3.9350878217 107.0800707404 A A (1) 38 38 4.2341805173 115.2188641926 B B (2) VSCF finished. @CHECKOUT-I, Total execution time : 0.1700 seconds. in runit xvscf 0 GETMEM: Allocated 152 MB of memory in. Full RHF integral transformation Transformation of IIII integrals : 1 pass through the AO integral file was required. 31002 AO integrals were read. 36290 MO integrals were written to HF2. Transformation of IIJJ integrals : 1 pass through the AO integral file was required. 30812 AO integrals were read. 36100 MO integrals were written to HF2. Transformation of IJIJ integrals : 1 pass through the AO integral file was required. 55925 AO integrals were read. 65341 MO integrals were written to HF2. Summary of active molecular orbitals: ------------------------------------------------------------------------ Index Eigenvalue Symmetry Index Eigenvalue Symmetry ------------------------------------------------------------------------ 1 -20.6243100 1 20 2.7658816 1 2 -1.4677644 1 21 3.2461503 1 3 -0.6994102 1 22 3.5348685 1 4 -0.5989086 1 23 3.9350878 1 5 -0.5120287 1 24 0.1919065 2 6 -20.6240223 2 25 0.3030035 2 7 -1.2066473 2 26 0.8174337 2 8 -0.7035649 2 27 1.1183015 2 9 -0.4749405 2 28 1.2141882 2 10 0.1873663 1 29 1.2814284 2 11 0.8193618 1 30 1.4626295 2 12 1.1399379 1 31 1.6416245 2 13 1.1531963 1 32 2.0074475 2 14 1.3427819 1 33 2.4247690 2 15 1.5112198 1 34 2.8972428 2 16 1.6763728 1 35 3.2851101 2 17 1.9513154 1 36 3.4330687 2 18 2.4177344 1 37 3.8922241 2 19 2.7414836 1 38 4.2341805 2 ------------------------------------------------------------------------ @CHECKOUT-I, Total execution time : 0.1300 seconds. in runit xvtran 0 GETMEM: Allocated 152 MB of memory in. Processing integrals for CCSD calculation. @GMOIAA-I, Processing MO integrals for spin case AA. @GMOIAA-I, Generation of integral list completed. TYPE NUMBER ---- -------- PPPP 47580 PPPH 56760 PPHH 17161 PHPH 9825 PHHH 5870 HHHH 535 TOTAL 137731 compressed abcd list will be used compressed abcd list will be used @FORMT2-I, Second-order MBPT correlation energies: ---------------------------------------------- E(SCF) = -150.783586579721 a.u. E2(AA) = -0.050041035323 a.u. E2(AB) = -0.291237326502 a.u. E2(TOT) = -0.391319397148 a.u. Total MBPT(2) energy = -151.174905976868 a.u. ---------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.04725 [ 3 3 25 25]-0.03411 [ 4 3 25 25]-0.02887 [ 3 4 25 25]-0.02887 [ 4 4 25 24] 0.02515 [ 4 4 24 25] 0.02515 [ 5 5 27 27]-0.02329 [ 9 9 12 12]-0.02122 [ 5 5 25 25]-0.02096 [ 5 4 27 25] 0.02074 [ 4 5 25 27] 0.02074 [ 9 4 12 25] 0.01877 [ 4 9 25 12] 0.01877 [ 9 3 12 25] 0.01768 [ 3 9 25 12] 0.01768 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.2794154115. ----------------------------------------------------------------------------- @CHECKOUT-I, Total execution time : 0.0600 seconds. in runit xintprc 0 GETMEM: Allocated 152 MB of memory in. CCSD energy will be calculated. Correlation energies computed from initial T amplitudes: Initial T amplitudes: Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.04725 [ 3 3 25 25]-0.03411 [ 4 3 25 25]-0.02887 [ 3 4 25 25]-0.02887 [ 4 4 25 24] 0.02515 [ 4 4 24 25] 0.02515 [ 5 5 27 27]-0.02329 [ 9 9 12 12]-0.02122 [ 5 5 25 25]-0.02096 [ 5 4 27 25] 0.02074 [ 4 5 25 27] 0.02074 [ 9 4 12 25] 0.01877 [ 4 9 25 12] 0.01877 [ 9 3 12 25] 0.01768 [ 3 9 25 12] 0.01768 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.2794154115. ----------------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0500410 a.u. The AB contribution to the correlation energy is: -0.2912373 a.u. The total correlation energy is -0.391319397148 a.u. W(mnij) AB contribution = 0.0557081872 a.u. W(abef) AB contribution = 0.0618864540 a.u. W(mbej) AB contribution = -0.1462958064 a.u. After 1 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0002053708 0.0093866962 8 24 T2 AA 0.0000026634 0.0040782432 9 4 25 12 T2 AB 0.0000010827-0.0042163754 5 5 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0446869 a.u. The AB contribution to the correlation energy is: -0.3035335 a.u. The total correlation energy is -0.392907393353 a.u. Convergence information after 1 iterations: Largest element of residual vector : 0.93866962E-02. Largest element of DIIS residual : 0.93866962E-02. W(mnij) AB contribution = 0.0623312348 a.u. W(abef) AB contribution = 0.0685829006 a.u. W(mbej) AB contribution = -0.1748657187 a.u. After 2 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000322219 0.0016152807 8 24 T2 AA 0.0000003379-0.0003136398 3 2 26 25 T2 AB 0.0000005302-0.0049358471 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0442898 a.u. The AB contribution to the correlation energy is: -0.3137540 a.u. The total correlation energy is -0.402333685606 a.u. Convergence information after 2 iterations: Largest element of residual vector : -0.49358471E-02. Largest element of DIIS residual : -0.49819473E-02. W(mnij) AB contribution = 0.0683817875 a.u. W(abef) AB contribution = 0.0753547036 a.u. W(mbej) AB contribution = -0.1951834973 a.u. After 3 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000263116 0.0019466973 8 24 T2 AA 0.0000002783 0.0004778152 9 4 25 12 T2 AB 0.0000001703-0.0012722074 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0437025 a.u. The AB contribution to the correlation energy is: -0.3161796 a.u. The total correlation energy is -0.403584710450 a.u. Convergence information after 3 iterations: Largest element of residual vector : 0.19466973E-02. Largest element of DIIS residual : 0.13790491E-02. W(mnij) AB contribution = 0.0709120353 a.u. W(abef) AB contribution = 0.0781439478 a.u. W(mbej) AB contribution = -0.2047838458 a.u. After 4 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000061083 0.0004493475 8 24 T2 AA 0.0000000460 0.0000694831 5 3 25 24 T2 AB 0.0000000460-0.0003133283 5 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0434396 a.u. The AB contribution to the correlation energy is: -0.3179782 a.u. The total correlation energy is -0.404857357744 a.u. Convergence information after 4 iterations: Largest element of residual vector : 0.44934754E-03. Largest element of DIIS residual : -0.25064605E-03. W(mnij) AB contribution = 0.0711794861 a.u. W(abef) AB contribution = 0.0785007347 a.u. W(mbej) AB contribution = -0.2059236558 a.u. After 5 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000035657-0.0002524564 8 25 T2 AA 0.0000000110 0.0000256937 5 4 25 24 T2 AB 0.0000000121 0.0000903737 5 4 25 24 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433901 a.u. The AB contribution to the correlation energy is: -0.3181459 a.u. The total correlation energy is -0.404926154815 a.u. Convergence information after 5 iterations: Largest element of residual vector : -0.25245643E-03. Largest element of DIIS residual : -0.19700139E-03. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01503 [ 4 14 ] 0.01034 [ 4 17 ]-0.00800 [ 3 13 ]-0.00761 [ 3 18 ] 0.00730 [ 4 12 ]-0.00729 [ 5 14 ] 0.00642 [ 3 10 ] 0.00611 [ 5 11 ] 0.00586 [ 9 24 ]-0.00585 [ 3 14 ] 0.00567 [ 2 10 ]-0.00517 [ 8 27 ] 0.00510 [ 7 25 ]-0.00495 [ 9 26 ] 0.00491 ----------------------------------------------------------------------------- Norm of T1AA vector ( 130 symmetry allowed elements): 0.0353461541. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05924 [ 3 3 25 25]-0.03877 [ 4 3 25 25]-0.03507 [ 3 4 25 25]-0.03507 [ 4 4 25 24] 0.03256 [ 4 4 24 25] 0.03256 [ 5 5 25 25]-0.03002 [ 5 5 27 27]-0.02439 [ 5 4 25 25]-0.02409 [ 4 5 25 25]-0.02409 [ 5 5 24 24]-0.02207 [ 4 4 24 24]-0.02198 [ 9 9 12 12]-0.02176 [ 5 4 24 25] 0.02029 [ 4 5 25 24] 0.02029 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.3135815796. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0712255325 a.u. W(abef) AB contribution = 0.0785706457 a.u. W(mbej) AB contribution = -0.2061317546 a.u. After 6 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000013169-0.0000945777 8 25 T2 AA 0.0000000044-0.0000071685 4 3 25 24 T2 AB 0.0000000046 0.0000358105 3 3 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433828 a.u. The AB contribution to the correlation energy is: -0.3181723 a.u. The total correlation energy is -0.404937942723 a.u. Convergence information after 6 iterations: Largest element of residual vector : -0.94577701E-04. Largest element of DIIS residual : -0.56134547E-04. W(mnij) AB contribution = 0.0712025248 a.u. W(abef) AB contribution = 0.0785486999 a.u. W(mbej) AB contribution = -0.2060565325 a.u. After 7 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000006285-0.0000487205 9 24 T2 AA 0.0000000022-0.0000045081 4 3 25 24 T2 AB 0.0000000016 0.0000126830 3 3 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433867 a.u. The AB contribution to the correlation energy is: -0.3181624 a.u. The total correlation energy is -0.404935750171 a.u. Convergence information after 7 iterations: Largest element of residual vector : -0.48720498E-04. Largest element of DIIS residual : 0.30495610E-04. W(mnij) AB contribution = 0.0712046398 a.u. W(abef) AB contribution = 0.0785510447 a.u. W(mbej) AB contribution = -0.2060595111 a.u. After 8 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000002531 0.0000239129 9 25 T2 AA 0.0000000007-0.0000018135 4 3 25 24 T2 AB 0.0000000007 0.0000047435 4 3 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433876 a.u. The AB contribution to the correlation energy is: -0.3181609 a.u. The total correlation energy is -0.404936105266 a.u. Convergence information after 8 iterations: Largest element of residual vector : 0.23912942E-04. Largest element of DIIS residual : 0.18528288E-04. W(mnij) AB contribution = 0.0712027295 a.u. W(abef) AB contribution = 0.0785482025 a.u. W(mbej) AB contribution = -0.2060510483 a.u. After 9 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000001367 0.0000127829 9 25 T2 AA 0.0000000003-0.0000004727 4 3 25 24 T2 AB 0.0000000003-0.0000034426 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433881 a.u. The AB contribution to the correlation energy is: -0.3181603 a.u. The total correlation energy is -0.404936584795 a.u. Convergence information after 9 iterations: Largest element of residual vector : 0.12782878E-04. Largest element of DIIS residual : 0.83945207E-05. W(mnij) AB contribution = 0.0712037549 a.u. W(abef) AB contribution = 0.0785493287 a.u. W(mbej) AB contribution = -0.2060542974 a.u. After 10 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000727 0.0000071321 9 25 T2 AA 0.0000000002 0.0000003643 5 3 25 24 T2 AB 0.0000000002-0.0000016206 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433880 a.u. The AB contribution to the correlation energy is: -0.3181606 a.u. The total correlation energy is -0.404936624952 a.u. Convergence information after 10 iterations: Largest element of residual vector : 0.71321166E-05. Largest element of DIIS residual : 0.28562880E-05. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01521 [ 4 14 ] 0.01033 [ 4 17 ]-0.00800 [ 3 13 ]-0.00760 [ 3 18 ] 0.00730 [ 4 12 ]-0.00729 [ 5 14 ] 0.00642 [ 9 24 ]-0.00615 [ 3 10 ] 0.00612 [ 5 11 ] 0.00586 [ 3 14 ] 0.00566 [ 2 10 ]-0.00514 [ 8 27 ] 0.00513 [ 7 25 ]-0.00497 [ 9 26 ] 0.00493 ----------------------------------------------------------------------------- Norm of T1AA vector ( 130 symmetry allowed elements): 0.0355150665. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05923 [ 3 3 25 25]-0.03867 [ 4 3 25 25]-0.03504 [ 3 4 25 25]-0.03504 [ 4 4 25 24] 0.03256 [ 4 4 24 25] 0.03256 [ 5 5 25 25]-0.03003 [ 5 5 27 27]-0.02439 [ 5 4 25 25]-0.02415 [ 4 5 25 25]-0.02415 [ 5 5 24 24]-0.02208 [ 4 4 24 24]-0.02198 [ 9 9 12 12]-0.02176 [ 5 4 24 25] 0.02034 [ 4 5 25 24] 0.02034 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.3135389569. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0712036368 a.u. W(abef) AB contribution = 0.0785491684 a.u. W(mbej) AB contribution = -0.2060539333 a.u. After 11 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000237 0.0000017474 9 25 T2 AA 0.0000000001 0.0000002207 5 3 25 24 T2 AB 0.0000000001-0.0000008987 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433880 a.u. The AB contribution to the correlation energy is: -0.3181607 a.u. The total correlation energy is -0.404936747436 a.u. Convergence information after 11 iterations: Largest element of residual vector : 0.17474191E-05. Largest element of DIIS residual : 0.80144476E-06. W(mnij) AB contribution = 0.0712037308 a.u. W(abef) AB contribution = 0.0785493702 a.u. W(mbej) AB contribution = -0.2060545313 a.u. After 12 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000070 0.0000005652 9 25 T2 AA 0.0000000000 0.0000000740 5 3 25 24 T2 AB 0.0000000000 0.0000001635 4 5 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433880 a.u. The AB contribution to the correlation energy is: -0.3181608 a.u. The total correlation energy is -0.404936718391 a.u. Convergence information after 12 iterations: Largest element of residual vector : 0.56518818E-06. Largest element of DIIS residual : -0.29210425E-06. W(mnij) AB contribution = 0.0712036892 a.u. W(abef) AB contribution = 0.0785493256 a.u. W(mbej) AB contribution = -0.2060544004 a.u. After 13 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000019-0.0000001295 4 10 T2 AA 0.0000000000-0.0000000210 9 4 25 12 T2 AB 0.0000000000-0.0000000942 5 5 24 24 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433880 a.u. The AB contribution to the correlation energy is: -0.3181608 a.u. The total correlation energy is -0.404936712749 a.u. Convergence information after 13 iterations: Largest element of residual vector : -0.12954085E-06. Largest element of DIIS residual : -0.83990636E-07. W(mnij) AB contribution = 0.0712036692 a.u. W(abef) AB contribution = 0.0785493036 a.u. W(mbej) AB contribution = -0.2060543255 a.u. After 14 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000010 0.0000000653 9 25 T2 AA 0.0000000000-0.0000000087 9 4 25 12 T2 AB 0.0000000000 0.0000000289 5 5 25 24 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433880 a.u. The AB contribution to the correlation energy is: -0.3181607 a.u. The total correlation energy is -0.404936707163 a.u. Convergence information after 14 iterations: Largest element of residual vector : 0.65336837E-07. Largest element of DIIS residual : 0.24586061E-07. W(mnij) AB contribution = 0.0712036603 a.u. W(abef) AB contribution = 0.0785492906 a.u. W(mbej) AB contribution = -0.2060542839 a.u. After 15 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000003 0.0000000215 9 25 T2 AA 0.0000000000 0.0000000016 8 4 25 10 T2 AB 0.0000000000-0.0000000081 5 5 24 24 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433880 a.u. The AB contribution to the correlation energy is: -0.3181607 a.u. The total correlation energy is -0.404936706563 a.u. Convergence information after 15 iterations: Largest element of residual vector : 0.21466819E-07. Largest element of DIIS residual : 0.16392944E-07. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01520 [ 4 14 ] 0.01033 [ 4 17 ]-0.00800 [ 3 13 ]-0.00760 [ 3 18 ] 0.00730 [ 4 12 ]-0.00729 [ 5 14 ] 0.00642 [ 9 24 ]-0.00616 [ 3 10 ] 0.00612 [ 5 11 ] 0.00586 [ 3 14 ] 0.00566 [ 2 10 ]-0.00514 [ 8 27 ] 0.00513 [ 7 25 ]-0.00497 [ 9 26 ] 0.00493 ----------------------------------------------------------------------------- Norm of T1AA vector ( 130 symmetry allowed elements): 0.0355148924. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05924 [ 3 3 25 25]-0.03867 [ 4 3 25 25]-0.03504 [ 3 4 25 25]-0.03504 [ 4 4 25 24] 0.03256 [ 4 4 24 25] 0.03256 [ 5 5 25 25]-0.03003 [ 5 5 27 27]-0.02439 [ 5 4 25 25]-0.02415 [ 4 5 25 25]-0.02415 [ 5 5 24 24]-0.02208 [ 4 4 24 24]-0.02198 [ 9 9 12 12]-0.02176 [ 5 4 24 25] 0.02034 [ 4 5 25 24] 0.02034 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.3135392898. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0712036600 a.u. W(abef) AB contribution = 0.0785492895 a.u. W(mbej) AB contribution = -0.2060542803 a.u. After 16 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000001 0.0000000095 9 25 T2 AA 0.0000000000-0.0000000008 5 4 25 24 T2 AB 0.0000000000-0.0000000030 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433880 a.u. The AB contribution to the correlation energy is: -0.3181607 a.u. The total correlation energy is -0.404936707563 a.u. Convergence information after 16 iterations: Largest element of residual vector : 0.94980040E-08. Largest element of DIIS residual : 0.67560686E-08. W(mnij) AB contribution = 0.0712036615 a.u. W(abef) AB contribution = 0.0785492915 a.u. W(mbej) AB contribution = -0.2060542863 a.u. After 17 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000001 0.0000000063 9 25 T2 AA 0.0000000000-0.0000000004 5 3 27 25 T2 AB 0.0000000000-0.0000000015 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433880 a.u. The AB contribution to the correlation energy is: -0.3181607 a.u. The total correlation energy is -0.404936707928 a.u. Convergence information after 17 iterations: Largest element of residual vector : 0.62607963E-08. Largest element of DIIS residual : 0.38706997E-08. W(mnij) AB contribution = 0.0712036623 a.u. W(abef) AB contribution = 0.0785492924 a.u. W(mbej) AB contribution = -0.2060542893 a.u. After 18 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000023 9 25 T2 AA 0.0000000000 0.0000000001 9 5 25 12 T2 AB 0.0000000000-0.0000000012 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433880 a.u. The AB contribution to the correlation energy is: -0.3181607 a.u. The total correlation energy is -0.404936708403 a.u. Convergence information after 18 iterations: Largest element of residual vector : 0.23235300E-08. Largest element of DIIS residual : 0.14377503E-08. W(mnij) AB contribution = 0.0712036627 a.u. W(abef) AB contribution = 0.0785492928 a.u. W(mbej) AB contribution = -0.2060542908 a.u. After 19 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000013 9 25 T2 AA 0.0000000000 0.0000000000 9 5 25 12 T2 AB 0.0000000000-0.0000000003 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433880 a.u. The AB contribution to the correlation energy is: -0.3181607 a.u. The total correlation energy is -0.404936708483 a.u. Convergence information after 19 iterations: Largest element of residual vector : 0.12808958E-08. Largest element of DIIS residual : 0.70448807E-09. W(mnij) AB contribution = 0.0712036627 a.u. W(abef) AB contribution = 0.0785492929 a.u. W(mbej) AB contribution = -0.2060542910 a.u. After 20 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000005 9 25 T2 AA 0.0000000000 0.0000000000 9 4 25 12 T2 AB 0.0000000000 0.0000000001 5 5 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433880 a.u. The AB contribution to the correlation energy is: -0.3181607 a.u. The total correlation energy is -0.404936708515 a.u. Convergence information after 20 iterations: Largest element of residual vector : 0.47065767E-09. Largest element of DIIS residual : -0.32267330E-09. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01520 [ 4 14 ] 0.01033 [ 4 17 ]-0.00800 [ 3 13 ]-0.00760 [ 3 18 ] 0.00730 [ 4 12 ]-0.00729 [ 5 14 ] 0.00642 [ 9 24 ]-0.00616 [ 3 10 ] 0.00612 [ 5 11 ] 0.00586 [ 3 14 ] 0.00566 [ 2 10 ]-0.00514 [ 8 27 ] 0.00513 [ 7 25 ]-0.00497 [ 9 26 ] 0.00493 ----------------------------------------------------------------------------- Norm of T1AA vector ( 130 symmetry allowed elements): 0.0355149050. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05924 [ 3 3 25 25]-0.03867 [ 4 3 25 25]-0.03504 [ 3 4 25 25]-0.03504 [ 4 4 25 24] 0.03256 [ 4 4 24 25] 0.03256 [ 5 5 25 25]-0.03003 [ 5 5 27 27]-0.02439 [ 5 4 25 25]-0.02415 [ 4 5 25 25]-0.02415 [ 5 5 24 24]-0.02208 [ 4 4 24 24]-0.02198 [ 9 9 12 12]-0.02176 [ 5 4 24 25] 0.02034 [ 4 5 25 24] 0.02034 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.3135392971. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0712036627 a.u. W(abef) AB contribution = 0.0785492929 a.u. W(mbej) AB contribution = -0.2060542909 a.u. After 21 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000002 9 25 T2 AA 0.0000000000 0.0000000000 4 3 25 24 T2 AB 0.0000000000 0.0000000001 5 5 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433880 a.u. The AB contribution to the correlation energy is: -0.3181607 a.u. The total correlation energy is -0.404936708500 a.u. Convergence information after 21 iterations: Largest element of residual vector : 0.20073747E-09. Largest element of DIIS residual : -0.75804384E-10. W(mnij) AB contribution = 0.0712036626 a.u. W(abef) AB contribution = 0.0785492928 a.u. W(mbej) AB contribution = -0.2060542907 a.u. After 22 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000-0.0000000001 9 24 T2 AA 0.0000000000 0.0000000000 4 3 25 24 T2 AB 0.0000000000 0.0000000000 5 5 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433880 a.u. The AB contribution to the correlation energy is: -0.3181607 a.u. The total correlation energy is -0.404936708486 a.u. Convergence information after 22 iterations: Largest element of residual vector : -0.51875603E-10. Largest element of DIIS residual : -0.24056039E-10. Amplitude equations converged in 22iterations. The AA contribution to the correlation energy is: -0.0433880 a.u. The AB contribution to the correlation energy is: -0.3181607 a.u. The total correlation energy is -0.404936708480 a.u. The CC iterations have converged. Summary of iterative solution of CC equations ----------------------------------------------------------- Correlation Total Iteration Energy Energy ----------------------------------------------------------- 0 -0.391319397148 -151.174905976868 DIIS 1 -0.392907393353 -151.176493973073 DIIS 2 -0.402333685606 -151.185920265327 DIIS 3 -0.403584710450 -151.187171290171 DIIS 4 -0.404857357744 -151.188443937465 DIIS 5 -0.404926154815 -151.188512734536 DIIS 6 -0.404937942723 -151.188524522444 DIIS 7 -0.404935750171 -151.188522329892 DIIS 8 -0.404936105266 -151.188522684987 DIIS 9 -0.404936584795 -151.188523164516 DIIS 10 -0.404936624952 -151.188523204673 DIIS 11 -0.404936747436 -151.188523327157 DIIS 12 -0.404936718391 -151.188523298112 DIIS 13 -0.404936712749 -151.188523292470 DIIS 14 -0.404936707163 -151.188523286884 DIIS 15 -0.404936706563 -151.188523286284 DIIS 16 -0.404936707563 -151.188523287284 DIIS 17 -0.404936707928 -151.188523287649 DIIS 18 -0.404936708403 -151.188523288124 DIIS 19 -0.404936708483 -151.188523288204 DIIS 20 -0.404936708515 -151.188523288236 DIIS 21 -0.404936708500 -151.188523288220 DIIS 22 -0.404936708480 -151.188523288201 DIIS ----------------------------------------------------------- A miracle has come to pass. The CC iterations have converged. @CHECKOUT-I, Total execution time : 2.9700 seconds. in runit xvcc 0 GETMEM: Allocated 152 MB of memory in. there are 1 more gradients @CHECKOUT-I, Total execution time : 0.0000 seconds. in runit xsymcor 0 1 O 8 15.99491 2 O 8 15.99491 3 H 1 1.00783 4 H 1 1.00783 Rotational constants (in cm-1): 0.8513950703 0.8841353372 9.9918511294 Rotational constants (in MHz): 25524.1856615790 26505.7143069821 299548.2029709877 ******************************************************************************** The full molecular point group is C2 . The largest Abelian subgroup of the full molecular point group is C2 . The computational point group is C2 . ******************************************************************************** There are 38 basis functions. @GEOPT-W, Archive file not created for single-point calculation. in runit xjoda 0 One- and two-electron integrals over symmetry-adapted AOs are calculated. Spherical harmonics are used. Integrals less than 0.10E-13 are neglected. Nuclear repulsion energy : 36.7859455642 a.u. required memory for a1 array 4027556 words required memory for a2 array 2092120 words GETMEM: Allocated 30 MB of memory in. @MOLECU-I, One electron integrals required 0.01000 seconds. @TWOEL-I, 31002 integrals of symmetry type I I I I @TWOEL-I, 55925 integrals of symmetry type I J I J @TWOEL-I, 30812 integrals of symmetry type I I J J @TWOEL-I, Total number of 2-e integrals 117739. @MOLECU-I, Two electron integrals required 0.34000 seconds. @CHECKOUT-I, Total execution time : 0.3500 seconds. in runit xvmol 0 GETMEM: Allocated 152 MB of memory in. @CHECKOUT-I, Total execution time : 0.0000 seconds. in runit xvmol2ja 0 There are 38 functions in the AO basis. There are 2 irreducible representations. Irrep # of functions 1 19 2 19 Parameters for SCF calculation: SCF reference function: RHF Maximum number of iterations: 150 Full symmetry point group: C2 Computational point group: C2 Initial density matrix: MOREAD SCF convergence tolerance: 10**(-10) DIIS convergence acceleration: ON Latest start for DIIS: 8 DIIS order: 6 Memory information: 122531 words required. Fock matrices are constructed from AO integral file. GETMEM: Allocated 0 MB of memory in. Initialization and symmetry analysis required 0.000 seconds. @INITGES-I, Occupancies from core Hamiltonian: Alpha population by irrep: 5 4 Beta population by irrep: 5 4 -------------------------------------------------------------------- Iteration Total Energy Largest Density Difference -------------------------------------------------------------------- processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 0 36.7859455642 0.0000000000D+00 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 1 -139.4531172027 0.4619019315D+01 largest error matrix element: 0.1880000214D+01 norm of error vector: 0.7744989500D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 2 -142.7172832094 0.4337398101D+01 largest error matrix element: 0.1474127193D+01 norm of error vector: 0.6997439158D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 3 -148.1487686048 0.4219790974D+01 largest error matrix element: -0.1128128769D+01 norm of error vector: 0.4957272138D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 4 -149.9645690718 0.1628268375D+01 largest error matrix element: -0.7127599484D+00 norm of error vector: 0.2946371557D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 5 -150.5858120240 0.6888487501D+00 largest error matrix element: -0.3539433433D+00 norm of error vector: 0.1491359915D+01 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 6 -150.7372062860 0.4263266000D+00 largest error matrix element: 0.1905004944D+00 norm of error vector: 0.7214061653D+00 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 7 -150.7731593176 0.1775362796D+00 largest error matrix element: -0.8498402131D-01 norm of error vector: 0.3448875935D+00 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 8 -150.7835966254 0.6629882819D-01 largest error matrix element: -0.8041663613D-03 norm of error vector: 0.4292489036D-02 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 9 -150.7836037404 0.1005333227D-02 largest error matrix element: -0.4567461500D-03 norm of error vector: 0.1466612458D-02 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 10 -150.7836047982 0.6645628249D-03 largest error matrix element: 0.1886424208D-03 norm of error vector: 0.4255665006D-03 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 11 -150.7836048996 0.2926207166D-03 largest error matrix element: -0.7476370984D-04 norm of error vector: 0.1601554204D-03 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 12 -150.7836049178 0.1567905241D-03 largest error matrix element: -0.1539476642D-04 norm of error vector: 0.4337625602D-04 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 13 -150.7836049189 0.3373477396D-04 largest error matrix element: 0.2726897091D-05 norm of error vector: 0.8575996333D-05 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 14 -150.7836049189 0.6695772423D-05 largest error matrix element: 0.4243653017D-06 norm of error vector: 0.1908928159D-05 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 15 -150.7836049189 0.4823067624D-06 largest error matrix element: -0.8980025146D-07 norm of error vector: 0.5357868338D-06 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 16 -150.7836049189 0.1839776099D-06 largest error matrix element: 0.1989994184D-07 norm of error vector: 0.8724627211D-07 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 17 -150.7836049189 0.2128477207D-07 largest error matrix element: 0.6053024958D-08 norm of error vector: 0.2966692178D-07 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 18 -150.7836049189 0.6400466601D-08 largest error matrix element: 0.2315046731D-08 norm of error vector: 0.9413475948D-08 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 19 -150.7836049189 0.3411881132D-08 largest error matrix element: 0.8461069242D-09 norm of error vector: 0.2217962063D-08 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 20 -150.7836049189 0.1299026969D-08 largest error matrix element: -0.3214238774D-09 norm of error vector: 0.7088094198D-09 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 21 -150.7836049189 0.4736544698D-09 largest error matrix element: -0.1374109130D-09 norm of error vector: 0.3089682877D-09 current occupation vector 5 4 5 4 processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. 22 -150.7836049189 0.2662134402D-09 largest error matrix element: 0.3476921856D-10 norm of error vector: 0.9806224937D-10 current occupation vector 5 4 5 4 SCF has converged. processed 31002 ao basis integrals from 52 buffers. processed 30812 ao basis integrals from 52 buffers. processed 55925 ao basis integrals from 94 buffers. E(SCF)= -150.7836049189 0.7791040729D-10 Eigenvector printing suppressed. @PUTMOS-I, Writing converged MOs to NEWMOS. @PUTMOS-I, Symmetry 1 Full 4 Partial 3 @PUTMOS-I, Symmetry 2 Full 4 Partial 3 @PUTMOS-I, NEWMOS already exists and will be deleted. @PRJDEN-I, Analyzing reference function density. Trace of projected alpha density matrix = 1.000000000 Alpha part of wavefunction is symmetric. ORBITAL EIGENVALUES (ALPHA) (1H = 27.2116089 eV) MO # E(hartree) E(eV) FULLSYM COMPSYM ---- -------------------- -------------------- ------- --------- 1 1 -20.6243019331 -561.2204377641 A A (1) 2 20 -20.6240142298 -561.2126088948 B B (2) 3 2 -1.4678499188 -39.9425578961 A A (1) 4 21 -1.2067451721 -32.8374776504 B B (2) 5 22 -0.7036430293 -19.1472589092 B B (2) 6 3 -0.6994828172 -19.0340528457 A A (1) 7 4 -0.5989279677 -16.2977936084 A A (1) 8 5 -0.5120667561 -13.9341602905 A A (1) 9 23 -0.4749805214 -12.9249841761 B B (2) +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 10 6 0.1874012516 5.0994895647 A A (1) 11 24 0.1919533840 5.2233604091 B B (2) 12 25 0.3029998648 8.2451138145 B B (2) 13 26 0.8176720225 22.2501712732 B B (2) 14 7 0.8195765353 22.3019961307 A A (1) 15 27 1.1182748293 30.4300572827 B B (2) 16 8 1.1398892282 31.0182198521 A A (1) 17 9 1.1531975276 31.3803600913 A A (1) 18 28 1.2141171602 33.0380813061 B B (2) 19 29 1.2813853256 34.8685563139 B B (2) 20 10 1.3428257507 36.5404491304 A A (1) 21 30 1.4626402114 39.8007933756 B B (2) 22 11 1.5112292669 41.1229797480 A A (1) 23 31 1.6416616833 44.6722556515 B B (2) 24 12 1.6763148036 45.6152228075 A A (1) 25 13 1.9514925213 53.1032512353 A A (1) 26 32 2.0073189059 54.6223769775 B B (2) 27 14 2.4182583174 65.8046995212 A A (1) 28 33 2.4253868351 65.9986779544 B B (2) 29 15 2.7416171292 74.6038130365 A A (1) 30 16 2.7659359502 75.2655672819 A A (1) 31 34 2.8974271390 78.8436540831 B B (2) 32 17 3.2464134708 88.3401336516 A A (1) 33 35 3.2853432680 89.3994760666 B B (2) 34 36 3.4331348259 93.4211221367 B B (2) 35 18 3.5349947586 96.1928947877 A A (1) 36 37 3.8922660142 105.9148204618 B B (2) 37 19 3.9353789252 107.0879921338 A A (1) 38 38 4.2343691668 115.2239976490 B B (2) VSCF finished. @CHECKOUT-I, Total execution time : 0.1500 seconds. in runit xvscf 0 GETMEM: Allocated 152 MB of memory in. Full RHF integral transformation Transformation of IIII integrals : 1 pass through the AO integral file was required. 31002 AO integrals were read. 36290 MO integrals were written to HF2. Transformation of IIJJ integrals : 1 pass through the AO integral file was required. 30812 AO integrals were read. 36100 MO integrals were written to HF2. Transformation of IJIJ integrals : 1 pass through the AO integral file was required. 55925 AO integrals were read. 65341 MO integrals were written to HF2. Summary of active molecular orbitals: ------------------------------------------------------------------------ Index Eigenvalue Symmetry Index Eigenvalue Symmetry ------------------------------------------------------------------------ 1 -20.6243019 1 20 2.7659360 1 2 -1.4678499 1 21 3.2464135 1 3 -0.6994828 1 22 3.5349948 1 4 -0.5989280 1 23 3.9353789 1 5 -0.5120668 1 24 0.1919534 2 6 -20.6240142 2 25 0.3029999 2 7 -1.2067452 2 26 0.8176720 2 8 -0.7036430 2 27 1.1182748 2 9 -0.4749805 2 28 1.2141172 2 10 0.1874013 1 29 1.2813853 2 11 0.8195765 1 30 1.4626402 2 12 1.1398892 1 31 1.6416617 2 13 1.1531975 1 32 2.0073189 2 14 1.3428258 1 33 2.4253868 2 15 1.5112293 1 34 2.8974271 2 16 1.6763148 1 35 3.2853433 2 17 1.9514925 1 36 3.4331348 2 18 2.4182583 1 37 3.8922660 2 19 2.7416171 1 38 4.2343692 2 ------------------------------------------------------------------------ @CHECKOUT-I, Total execution time : 0.1400 seconds. in runit xvtran 0 GETMEM: Allocated 152 MB of memory in. Processing integrals for CCSD calculation. @GMOIAA-I, Processing MO integrals for spin case AA. @GMOIAA-I, Generation of integral list completed. TYPE NUMBER ---- -------- PPPP 47580 PPPH 56760 PPHH 17161 PHPH 9825 PHHH 5870 HHHH 535 TOTAL 137731 compressed abcd list will be used compressed abcd list will be used @FORMT2-I, Second-order MBPT correlation energies: ---------------------------------------------- E(SCF) = -150.783604918924 a.u. E2(AA) = -0.050039524719 a.u. E2(AB) = -0.291222141480 a.u. E2(TOT) = -0.391301190919 a.u. Total MBPT(2) energy = -151.174906109842 a.u. ---------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.04726 [ 3 3 25 25]-0.03409 [ 4 3 25 25]-0.02886 [ 3 4 25 25]-0.02886 [ 4 4 25 24] 0.02516 [ 4 4 24 25] 0.02516 [ 5 5 27 27]-0.02328 [ 9 9 12 12]-0.02116 [ 5 5 25 25]-0.02095 [ 5 4 27 25] 0.02073 [ 4 5 25 27] 0.02073 [ 9 4 12 25] 0.01875 [ 4 9 25 12] 0.01875 [ 9 3 12 25] 0.01765 [ 3 9 25 12] 0.01765 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.2793943313. ----------------------------------------------------------------------------- @CHECKOUT-I, Total execution time : 0.0500 seconds. in runit xintprc 0 GETMEM: Allocated 152 MB of memory in. CCSD energy will be calculated. Correlation energies computed from initial T amplitudes: Initial T amplitudes: Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.04726 [ 3 3 25 25]-0.03409 [ 4 3 25 25]-0.02886 [ 3 4 25 25]-0.02886 [ 4 4 25 24] 0.02516 [ 4 4 24 25] 0.02516 [ 5 5 27 27]-0.02328 [ 9 9 12 12]-0.02116 [ 5 5 25 25]-0.02095 [ 5 4 27 25] 0.02073 [ 4 5 25 27] 0.02073 [ 9 4 12 25] 0.01875 [ 4 9 25 12] 0.01875 [ 9 3 12 25] 0.01765 [ 3 9 25 12] 0.01765 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.2793943313. ----------------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0500395 a.u. The AB contribution to the correlation energy is: -0.2912221 a.u. The total correlation energy is -0.391301190919 a.u. W(mnij) AB contribution = 0.0557021114 a.u. W(abef) AB contribution = 0.0618777834 a.u. W(mbej) AB contribution = -0.1462786552 a.u. After 1 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0002053308 0.0093847929 8 24 T2 AA 0.0000026628 0.0040724728 9 4 25 12 T2 AB 0.0000010825-0.0042140048 5 5 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0446868 a.u. The AB contribution to the correlation energy is: -0.3035190 a.u. The total correlation energy is -0.392892557076 a.u. Convergence information after 1 iterations: Largest element of residual vector : 0.93847929E-02. Largest element of DIIS residual : 0.93847929E-02. W(mnij) AB contribution = 0.0623243420 a.u. W(abef) AB contribution = 0.0685731053 a.u. W(mbej) AB contribution = -0.1748432324 a.u. After 2 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000322067 0.0016139837 8 24 T2 AA 0.0000003378-0.0003135358 3 2 26 25 T2 AB 0.0000005301-0.0049367318 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0442897 a.u. The AB contribution to the correlation energy is: -0.3137371 a.u. The total correlation energy is -0.402316424594 a.u. Convergence information after 2 iterations: Largest element of residual vector : -0.49367318E-02. Largest element of DIIS residual : -0.49828774E-02. W(mnij) AB contribution = 0.0683729088 a.u. W(abef) AB contribution = 0.0753425797 a.u. W(mbej) AB contribution = -0.1951542149 a.u. After 3 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000262948 0.0019459631 8 24 T2 AA 0.0000002783 0.0004772021 9 4 25 12 T2 AB 0.0000001702-0.0012725385 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0437026 a.u. The AB contribution to the correlation energy is: -0.3161619 a.u. The total correlation energy is -0.403567066341 a.u. Convergence information after 3 iterations: Largest element of residual vector : 0.19459631E-02. Largest element of DIIS residual : 0.13787449E-02. W(mnij) AB contribution = 0.0709018519 a.u. W(abef) AB contribution = 0.0781303445 a.u. W(mbej) AB contribution = -0.2047496091 a.u. After 4 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000061009 0.0004490082 8 24 T2 AA 0.0000000460 0.0000693845 5 3 25 24 T2 AB 0.0000000460-0.0003130885 5 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0434397 a.u. The AB contribution to the correlation energy is: -0.3179597 a.u. The total correlation energy is -0.404839095960 a.u. Convergence information after 4 iterations: Largest element of residual vector : 0.44900822E-03. Largest element of DIIS residual : -0.25047422E-03. W(mnij) AB contribution = 0.0711691383 a.u. W(abef) AB contribution = 0.0784869332 a.u. W(mbej) AB contribution = -0.2058887734 a.u. After 5 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000035615-0.0002522190 8 25 T2 AA 0.0000000110 0.0000256883 5 4 25 24 T2 AB 0.0000000121 0.0000903634 4 5 24 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433902 a.u. The AB contribution to the correlation energy is: -0.3181273 a.u. The total correlation energy is -0.404907831098 a.u. Convergence information after 5 iterations: Largest element of residual vector : -0.25221899E-03. Largest element of DIIS residual : -0.19687429E-03. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01502 [ 4 14 ] 0.01035 [ 4 17 ]-0.00800 [ 3 13 ]-0.00761 [ 4 12 ]-0.00730 [ 3 18 ] 0.00729 [ 5 14 ] 0.00642 [ 3 10 ] 0.00611 [ 5 11 ] 0.00585 [ 9 24 ]-0.00583 [ 3 14 ] 0.00567 [ 2 10 ]-0.00517 [ 8 27 ] 0.00510 [ 7 25 ]-0.00495 [ 9 26 ] 0.00490 ----------------------------------------------------------------------------- Norm of T1AA vector ( 130 symmetry allowed elements): 0.0353347587. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05925 [ 3 3 25 25]-0.03875 [ 4 3 25 25]-0.03506 [ 3 4 25 25]-0.03506 [ 4 4 25 24] 0.03258 [ 4 4 24 25] 0.03258 [ 5 5 25 25]-0.03000 [ 5 5 27 27]-0.02438 [ 5 4 25 25]-0.02408 [ 4 5 25 25]-0.02408 [ 5 5 24 24]-0.02207 [ 4 4 24 24]-0.02200 [ 9 9 12 12]-0.02171 [ 5 4 24 25] 0.02030 [ 4 5 25 24] 0.02030 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.3135522075. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0712151556 a.u. W(abef) AB contribution = 0.0785568035 a.u. W(mbej) AB contribution = -0.2060967530 a.u. After 6 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000013157-0.0000945330 8 25 T2 AA 0.0000000044-0.0000071355 4 3 25 24 T2 AB 0.0000000046 0.0000357976 3 3 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433830 a.u. The AB contribution to the correlation energy is: -0.3181537 a.u. The total correlation energy is -0.404919603192 a.u. Convergence information after 6 iterations: Largest element of residual vector : -0.94532969E-04. Largest element of DIIS residual : -0.56173595E-04. W(mnij) AB contribution = 0.0711921742 a.u. W(abef) AB contribution = 0.0785348883 a.u. W(mbej) AB contribution = -0.2060216320 a.u. After 7 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000006277-0.0000485747 9 24 T2 AA 0.0000000022-0.0000045079 4 3 25 24 T2 AB 0.0000000016 0.0000126697 3 3 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433868 a.u. The AB contribution to the correlation energy is: -0.3181438 a.u. The total correlation energy is -0.404917411728 a.u. Convergence information after 7 iterations: Largest element of residual vector : -0.48574720E-04. Largest element of DIIS residual : 0.30485762E-04. W(mnij) AB contribution = 0.0711942933 a.u. W(abef) AB contribution = 0.0785372373 a.u. W(mbej) AB contribution = -0.2060246293 a.u. After 8 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000002527 0.0000238662 9 25 T2 AA 0.0000000007-0.0000018070 4 3 25 24 T2 AB 0.0000000007 0.0000047413 4 3 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433877 a.u. The AB contribution to the correlation energy is: -0.3181423 a.u. The total correlation energy is -0.404917766971 a.u. Convergence information after 8 iterations: Largest element of residual vector : 0.23866211E-04. Largest element of DIIS residual : 0.18481161E-04. W(mnij) AB contribution = 0.0711923854 a.u. W(abef) AB contribution = 0.0785343987 a.u. W(mbej) AB contribution = -0.2060161783 a.u. After 9 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000001364 0.0000127660 9 25 T2 AA 0.0000000003-0.0000004732 4 3 25 24 T2 AB 0.0000000003-0.0000034340 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433883 a.u. The AB contribution to the correlation energy is: -0.3181417 a.u. The total correlation energy is -0.404918246395 a.u. Convergence information after 9 iterations: Largest element of residual vector : 0.12765953E-04. Largest element of DIIS residual : 0.83852372E-05. W(mnij) AB contribution = 0.0711934093 a.u. W(abef) AB contribution = 0.0785355231 a.u. W(mbej) AB contribution = -0.2060194224 a.u. After 10 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000726 0.0000071204 9 25 T2 AA 0.0000000002 0.0000003635 5 3 25 24 T2 AB 0.0000000002-0.0000016178 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433881 a.u. The AB contribution to the correlation energy is: -0.3181420 a.u. The total correlation energy is -0.404918286174 a.u. Convergence information after 10 iterations: Largest element of residual vector : 0.71204449E-05. Largest element of DIIS residual : 0.28513393E-05. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01520 [ 4 14 ] 0.01034 [ 4 17 ]-0.00800 [ 3 13 ]-0.00760 [ 3 18 ] 0.00730 [ 4 12 ]-0.00729 [ 5 14 ] 0.00642 [ 9 24 ]-0.00614 [ 3 10 ] 0.00612 [ 5 11 ] 0.00585 [ 3 14 ] 0.00567 [ 2 10 ]-0.00515 [ 8 27 ] 0.00513 [ 7 25 ]-0.00497 [ 9 26 ] 0.00493 ----------------------------------------------------------------------------- Norm of T1AA vector ( 130 symmetry allowed elements): 0.0355033313. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05924 [ 3 3 25 25]-0.03866 [ 4 3 25 25]-0.03503 [ 3 4 25 25]-0.03503 [ 4 4 25 24] 0.03258 [ 4 4 24 25] 0.03258 [ 5 5 25 25]-0.03001 [ 5 5 27 27]-0.02438 [ 5 4 25 25]-0.02414 [ 4 5 25 25]-0.02414 [ 5 5 24 24]-0.02208 [ 4 4 24 24]-0.02200 [ 9 9 12 12]-0.02170 [ 5 4 24 25] 0.02034 [ 4 5 25 24] 0.02034 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.3135096544. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0711932906 a.u. W(abef) AB contribution = 0.0785353624 a.u. W(mbej) AB contribution = -0.2060190563 a.u. After 11 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000236 0.0000017447 9 25 T2 AA 0.0000000001 0.0000002201 5 3 25 24 T2 AB 0.0000000001-0.0000008972 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433882 a.u. The AB contribution to the correlation energy is: -0.3181421 a.u. The total correlation energy is -0.404918408289 a.u. Convergence information after 11 iterations: Largest element of residual vector : 0.17447374E-05. Largest element of DIIS residual : 0.80024563E-06. W(mnij) AB contribution = 0.0711933842 a.u. W(abef) AB contribution = 0.0785355635 a.u. W(mbej) AB contribution = -0.2060196522 a.u. After 12 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000070 0.0000005643 9 25 T2 AA 0.0000000000 0.0000000738 5 3 25 24 T2 AB 0.0000000000 0.0000001634 5 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433881 a.u. The AB contribution to the correlation energy is: -0.3181422 a.u. The total correlation energy is -0.404918379222 a.u. Convergence information after 12 iterations: Largest element of residual vector : 0.56433187E-06. Largest element of DIIS residual : -0.29234836E-06. W(mnij) AB contribution = 0.0711933425 a.u. W(abef) AB contribution = 0.0785355189 a.u. W(mbej) AB contribution = -0.2060195210 a.u. After 13 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000019-0.0000001289 4 10 T2 AA 0.0000000000-0.0000000210 9 4 25 12 T2 AB 0.0000000000-0.0000000941 5 5 24 24 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433881 a.u. The AB contribution to the correlation energy is: -0.3181422 a.u. The total correlation energy is -0.404918373540 a.u. Convergence information after 13 iterations: Largest element of residual vector : -0.12890211E-06. Largest element of DIIS residual : -0.83821466E-07. W(mnij) AB contribution = 0.0711933226 a.u. W(abef) AB contribution = 0.0785354969 a.u. W(mbej) AB contribution = -0.2060194462 a.u. After 14 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000010 0.0000000651 9 25 T2 AA 0.0000000000-0.0000000087 9 4 25 12 T2 AB 0.0000000000 0.0000000288 5 5 25 24 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433881 a.u. The AB contribution to the correlation energy is: -0.3181421 a.u. The total correlation energy is -0.404918367959 a.u. Convergence information after 14 iterations: Largest element of residual vector : 0.65149056E-07. Largest element of DIIS residual : 0.24558863E-07. W(mnij) AB contribution = 0.0711933136 a.u. W(abef) AB contribution = 0.0785354839 a.u. W(mbej) AB contribution = -0.2060194046 a.u. After 15 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000003 0.0000000214 9 25 T2 AA 0.0000000000 0.0000000016 8 4 25 10 T2 AB 0.0000000000-0.0000000081 5 5 24 24 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433881 a.u. The AB contribution to the correlation energy is: -0.3181421 a.u. The total correlation energy is -0.404918367357 a.u. Convergence information after 15 iterations: Largest element of residual vector : 0.21358203E-07. Largest element of DIIS residual : 0.16301568E-07. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01520 [ 4 14 ] 0.01034 [ 4 17 ]-0.00800 [ 3 13 ]-0.00760 [ 3 18 ] 0.00730 [ 4 12 ]-0.00729 [ 5 14 ] 0.00642 [ 9 24 ]-0.00614 [ 3 10 ] 0.00612 [ 5 11 ] 0.00585 [ 3 14 ] 0.00567 [ 2 10 ]-0.00515 [ 8 27 ] 0.00513 [ 7 25 ]-0.00497 [ 9 26 ] 0.00493 ----------------------------------------------------------------------------- Norm of T1AA vector ( 130 symmetry allowed elements): 0.0355031565. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05924 [ 3 3 25 25]-0.03866 [ 4 3 25 25]-0.03503 [ 3 4 25 25]-0.03503 [ 4 4 25 24] 0.03258 [ 4 4 24 25] 0.03258 [ 5 5 25 25]-0.03001 [ 5 5 27 27]-0.02438 [ 5 4 25 25]-0.02414 [ 4 5 25 25]-0.02414 [ 5 5 24 24]-0.02208 [ 4 4 24 24]-0.02200 [ 9 9 12 12]-0.02170 [ 5 4 24 25] 0.02034 [ 4 5 25 24] 0.02034 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.3135099857. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0711933133 a.u. W(abef) AB contribution = 0.0785354828 a.u. W(mbej) AB contribution = -0.2060194011 a.u. After 16 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000001 0.0000000095 9 25 T2 AA 0.0000000000-0.0000000008 5 4 25 24 T2 AB 0.0000000000-0.0000000030 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433881 a.u. The AB contribution to the correlation energy is: -0.3181421 a.u. The total correlation energy is -0.404918368352 a.u. Convergence information after 16 iterations: Largest element of residual vector : 0.94687693E-08. Largest element of DIIS residual : 0.67289080E-08. W(mnij) AB contribution = 0.0711933149 a.u. W(abef) AB contribution = 0.0785354848 a.u. W(mbej) AB contribution = -0.2060194071 a.u. After 17 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000001 0.0000000062 9 25 T2 AA 0.0000000000-0.0000000004 5 3 27 25 T2 AB 0.0000000000-0.0000000015 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433881 a.u. The AB contribution to the correlation energy is: -0.3181421 a.u. The total correlation energy is -0.404918368716 a.u. Convergence information after 17 iterations: Largest element of residual vector : 0.62348298E-08. Largest element of DIIS residual : 0.38574473E-08. W(mnij) AB contribution = 0.0711933157 a.u. W(abef) AB contribution = 0.0785354857 a.u. W(mbej) AB contribution = -0.2060194100 a.u. After 18 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000023 9 25 T2 AA 0.0000000000 0.0000000001 9 5 25 12 T2 AB 0.0000000000-0.0000000012 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433881 a.u. The AB contribution to the correlation energy is: -0.3181421 a.u. The total correlation energy is -0.404918369188 a.u. Convergence information after 18 iterations: Largest element of residual vector : 0.23162831E-08. Largest element of DIIS residual : 0.14313787E-08. W(mnij) AB contribution = 0.0711933160 a.u. W(abef) AB contribution = 0.0785354861 a.u. W(mbej) AB contribution = -0.2060194115 a.u. After 19 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000013 9 25 T2 AA 0.0000000000 0.0000000000 9 5 25 12 T2 AB 0.0000000000-0.0000000003 4 4 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433881 a.u. The AB contribution to the correlation energy is: -0.3181421 a.u. The total correlation energy is -0.404918369268 a.u. Convergence information after 19 iterations: Largest element of residual vector : 0.12782770E-08. Largest element of DIIS residual : 0.70413671E-09. W(mnij) AB contribution = 0.0711933161 a.u. W(abef) AB contribution = 0.0785354862 a.u. W(mbej) AB contribution = -0.2060194117 a.u. After 20 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000005 9 25 T2 AA 0.0000000000 0.0000000000 9 4 25 12 T2 AB 0.0000000000 0.0000000001 5 5 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433881 a.u. The AB contribution to the correlation energy is: -0.3181421 a.u. The total correlation energy is -0.404918369300 a.u. Convergence information after 20 iterations: Largest element of residual vector : 0.46913307E-09. Largest element of DIIS residual : -0.32217289E-09. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 24 ] 0.01520 [ 4 14 ] 0.01034 [ 4 17 ]-0.00800 [ 3 13 ]-0.00760 [ 3 18 ] 0.00730 [ 4 12 ]-0.00729 [ 5 14 ] 0.00642 [ 9 24 ]-0.00614 [ 3 10 ] 0.00612 [ 5 11 ] 0.00585 [ 3 14 ] 0.00567 [ 2 10 ]-0.00515 [ 8 27 ] 0.00513 [ 7 25 ]-0.00497 [ 9 26 ] 0.00493 ----------------------------------------------------------------------------- Norm of T1AA vector ( 130 symmetry allowed elements): 0.0355031690. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.05924 [ 3 3 25 25]-0.03866 [ 4 3 25 25]-0.03503 [ 3 4 25 25]-0.03503 [ 4 4 25 24] 0.03258 [ 4 4 24 25] 0.03258 [ 5 5 25 25]-0.03001 [ 5 5 27 27]-0.02438 [ 5 4 25 25]-0.02414 [ 4 5 25 25]-0.02414 [ 5 5 24 24]-0.02208 [ 4 4 24 24]-0.02200 [ 9 9 12 12]-0.02170 [ 5 4 24 25] 0.02034 [ 4 5 25 24] 0.02034 ----------------------------------------------------------------------------- Norm of T2AB vector ( 34061 symmetry allowed elements): 0.3135099930. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0711933160 a.u. W(abef) AB contribution = 0.0785354862 a.u. W(mbej) AB contribution = -0.2060194116 a.u. After 21 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000002 9 25 T2 AA 0.0000000000 0.0000000000 4 3 25 24 T2 AB 0.0000000000 0.0000000001 5 5 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433881 a.u. The AB contribution to the correlation energy is: -0.3181421 a.u. The total correlation energy is -0.404918369285 a.u. Convergence information after 21 iterations: Largest element of residual vector : 0.20043266E-09. Largest element of DIIS residual : -0.75090615E-10. W(mnij) AB contribution = 0.0711933160 a.u. W(abef) AB contribution = 0.0785354861 a.u. W(mbej) AB contribution = -0.2060194114 a.u. After 22 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000-0.0000000001 9 24 T2 AA 0.0000000000 0.0000000000 4 3 25 24 T2 AB 0.0000000000 0.0000000000 5 5 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433881 a.u. The AB contribution to the correlation energy is: -0.3181421 a.u. The total correlation energy is -0.404918369271 a.u. Convergence information after 22 iterations: Largest element of residual vector : -0.51692702E-10. Largest element of DIIS residual : -0.23990861E-10. Amplitude equations converged in 22iterations. The AA contribution to the correlation energy is: -0.0433881 a.u. The AB contribution to the correlation energy is: -0.3181421 a.u. The total correlation energy is -0.404918369266 a.u. The CC iterations have converged. Summary of iterative solution of CC equations ----------------------------------------------------------- Correlation Total Iteration Energy Energy ----------------------------------------------------------- 0 -0.391301190919 -151.174906109842 DIIS 1 -0.392892557076 -151.176497476000 DIIS 2 -0.402316424594 -151.185921343518 DIIS 3 -0.403567066341 -151.187171985264 DIIS 4 -0.404839095960 -151.188444014884 DIIS 5 -0.404907831098 -151.188512750021 DIIS 6 -0.404919603192 -151.188524522115 DIIS 7 -0.404917411728 -151.188522330652 DIIS 8 -0.404917766971 -151.188522685895 DIIS 9 -0.404918246395 -151.188523165319 DIIS 10 -0.404918286174 -151.188523205097 DIIS 11 -0.404918408289 -151.188523327212 DIIS 12 -0.404918379222 -151.188523298145 DIIS 13 -0.404918373540 -151.188523292464 DIIS 14 -0.404918367959 -151.188523286882 DIIS 15 -0.404918367357 -151.188523286281 DIIS 16 -0.404918368352 -151.188523287276 DIIS 17 -0.404918368716 -151.188523287639 DIIS 18 -0.404918369188 -151.188523288112 DIIS 19 -0.404918369268 -151.188523288192 DIIS 20 -0.404918369300 -151.188523288224 DIIS 21 -0.404918369285 -151.188523288208 DIIS 22 -0.404918369266 -151.188523288189 DIIS ----------------------------------------------------------- A miracle has come to pass. The CC iterations have converged. @CHECKOUT-I, Total execution time : 2.9800 seconds. in runit xvcc 0 GETMEM: Allocated 152 MB of memory in. there are 1 more gradients @CHECKOUT-I, Total execution time : 0.0000 seconds. in runit xsymcor 0 1 O 8 15.99491 2 O 8 15.99491 3 H 1 1.00783 4 H 1 1.00783 Rotational constants (in cm-1): 0.8513561942 0.8841090880 9.9898495432 Rotational constants (in MHz): 25523.0201861141 26504.9273768054 299488.1969179915 ******************************************************************************** The full molecular point group is C1 . The largest Abelian subgroup of the full molecular point group is C1 . The computational point group is C1 . ******************************************************************************** There are 38 basis functions. @GEOPT-W, Archive file not created for single-point calculation. in runit xjoda 0 One- and two-electron integrals over symmetry-adapted AOs are calculated. Spherical harmonics are used. Integrals less than 0.10E-13 are neglected. Nuclear repulsion energy : 36.7843362653 a.u. required memory for a1 array 4026408 words required memory for a2 array 2092120 words GETMEM: Allocated 30 MB of memory in. @MOLECU-I, One electron integrals required 0.02000 seconds. @TWOEL-I, 265159 integrals of symmetry type I I I I @TWOEL-I, Total number of 2-e integrals 265159. @MOLECU-I, Two electron integrals required 0.57000 seconds. @CHECKOUT-I, Total execution time : 0.6000 seconds. in runit xvmol 0 GETMEM: Allocated 152 MB of memory in. @CHECKOUT-I, Total execution time : 0.0000 seconds. in runit xvmol2ja 0 There are 38 functions in the AO basis. There are 1 irreducible representations. Irrep # of functions 1 38 Parameters for SCF calculation: SCF reference function: RHF Maximum number of iterations: 150 Full symmetry point group: C1 Computational point group: C1 Initial density matrix: MOREAD SCF convergence tolerance: 10**(-10) DIIS convergence acceleration: ON Latest start for DIIS: 8 DIIS order: 6 Memory information: 139837 words required. Fock matrices are constructed from AO integral file. GETMEM: Allocated 0 MB of memory in. Initialization and symmetry analysis required 0.000 seconds. @INITGES-I, Occupancies from core Hamiltonian: Alpha population by irrep: 9 Beta population by irrep: 9 -------------------------------------------------------------------- Iteration Total Energy Largest Density Difference -------------------------------------------------------------------- processed 265159 ao basis integrals from 442 buffers. 0 36.7843362653 0.0000000000D+00 processed 265159 ao basis integrals from 442 buffers. 1 -139.4532375024 0.7680083771D+01 largest error matrix element: -0.1332713063D+01 norm of error vector: 0.7744503728D+01 processed 265159 ao basis integrals from 442 buffers. 2 -142.7156852396 0.7321710231D+01 largest error matrix element: -0.1291151501D+01 norm of error vector: 0.6997801544D+01 processed 265159 ao basis integrals from 442 buffers. 3 -148.1378246366 0.7239972039D+01 largest error matrix element: -0.1112953448D+01 norm of error vector: 0.4967765782D+01 processed 265159 ao basis integrals from 442 buffers. 4 -149.9382406400 0.2936641930D+01 largest error matrix element: 0.6825389849D+00 norm of error vector: 0.2980409288D+01 processed 265159 ao basis integrals from 442 buffers. 5 -150.5689387474 0.1393127548D+01 largest error matrix element: -0.4041398002D+00 norm of error vector: 0.1551434557D+01 processed 265159 ao basis integrals from 442 buffers. 6 -150.7287483415 0.9059494907D+00 largest error matrix element: -0.2296475476D+00 norm of error vector: 0.7829423352D+00 processed 265159 ao basis integrals from 442 buffers. 7 -150.7685411660 0.4519787101D+00 largest error matrix element: -0.1237567428D+00 norm of error vector: 0.4131656648D+00 processed 265159 ao basis integrals from 442 buffers. 8 -150.7786868413 0.2652136451D+00 largest error matrix element: 0.7660550480D-01 norm of error vector: 0.2365752268D+00 processed 265159 ao basis integrals from 442 buffers. 9 -150.7835884157 0.9369326120D-01 largest error matrix element: -0.1237374825D-02 norm of error vector: 0.4245598763D-02 processed 265159 ao basis integrals from 442 buffers. 10 -150.7835949189 0.3011372560D-02 largest error matrix element: -0.3460691802D-03 norm of error vector: 0.1444836496D-02 processed 265159 ao basis integrals from 442 buffers. 11 -150.7835957004 0.1060738928D-02 largest error matrix element: 0.6819470822D-04 norm of error vector: 0.3416768482D-03 processed 265159 ao basis integrals from 442 buffers. 12 -150.7835957585 0.2423628189D-03 largest error matrix element: -0.3261605774D-04 norm of error vector: 0.1374951216D-03 processed 265159 ao basis integrals from 442 buffers. 13 -150.7835957699 0.1281972319D-03 largest error matrix element: -0.1451638044D-04 norm of error vector: 0.5368057803D-04 processed 265159 ao basis integrals from 442 buffers. 14 -150.7835957719 0.6766957492D-04 largest error matrix element: -0.3364786212D-05 norm of error vector: 0.1461599733D-04 processed 265159 ao basis integrals from 442 buffers. 15 -150.7835957720 0.1327965605D-04 largest error matrix element: -0.1075549816D-05 norm of error vector: 0.4610423740D-05 processed 265159 ao basis integrals from 442 buffers. 16 -150.7835957720 0.3045787516D-05 largest error matrix element: 0.5825842588D-06 norm of error vector: 0.2624127860D-05 processed 265159 ao basis integrals from 442 buffers. 17 -150.7835957720 0.1640909081D-05 largest error matrix element: -0.2137292183D-06 norm of error vector: 0.8350594515D-06 processed 265159 ao basis integrals from 442 buffers. 18 -150.7835957720 0.6567343239D-06 largest error matrix element: 0.8268275666D-07 norm of error vector: 0.3570272330D-06 processed 265159 ao basis integrals from 442 buffers. 19 -150.7835957720 0.1740642254D-06 largest error matrix element: 0.2170989249D-07 norm of error vector: 0.1269453136D-06 processed 265159 ao basis integrals from 442 buffers. 20 -150.7835957720 0.8117639429D-07 largest error matrix element: 0.9845063550D-08 norm of error vector: 0.4250878131D-07 processed 265159 ao basis integrals from 442 buffers. 21 -150.7835957720 0.3309881146D-07 largest error matrix element: 0.3822334037D-08 norm of error vector: 0.1444332833D-07 processed 265159 ao basis integrals from 442 buffers. 22 -150.7835957720 0.9512652610D-08 largest error matrix element: 0.2035324858D-08 norm of error vector: 0.7548380196D-08 processed 265159 ao basis integrals from 442 buffers. 23 -150.7835957720 0.8131795723D-08 largest error matrix element: -0.6888095355D-09 norm of error vector: 0.2973083816D-08 processed 265159 ao basis integrals from 442 buffers. 24 -150.7835957720 0.2215575182D-08 largest error matrix element: 0.3588415591D-09 norm of error vector: 0.1626742211D-08 processed 265159 ao basis integrals from 442 buffers. 25 -150.7835957720 0.1662065430D-08 largest error matrix element: -0.9526143566D-10 norm of error vector: 0.4620279974D-09 processed 265159 ao basis integrals from 442 buffers. 26 -150.7835957720 0.3586094754D-09 largest error matrix element: 0.4213964210D-10 norm of error vector: 0.1654345728D-09 processed 265159 ao basis integrals from 442 buffers. 27 -150.7835957720 0.1154367019D-09 largest error matrix element: -0.1272440248D-10 norm of error vector: 0.4960455956D-10 SCF has converged. processed 265159 ao basis integrals from 442 buffers. E(SCF)= -150.7835957720 0.3336431825D-10 Eigenvector printing suppressed. @PUTMOS-I, Writing converged MOs to NEWMOS. @PUTMOS-I, Symmetry 1 Full 9 Partial 2 @PUTMOS-I, NEWMOS already exists and will be deleted. @PRJDEN-I, Analyzing reference function density. Trace of projected alpha density matrix = 1.000000000 Alpha part of wavefunction is symmetric. ORBITAL EIGENVALUES (ALPHA) (1H = 27.2116089 eV) MO # E(hartree) E(eV) FULLSYM COMPSYM ---- -------------------- -------------------- ------- --------- 1 1 -20.6243059807 -561.2205479062 A A (1) 2 2 -20.6240182365 -561.2127179245 A A (1) 3 3 -1.4678071448 -39.9413939463 A A (1) 4 4 -1.2066962465 -32.8361463038 A A (1) 5 5 -0.7036039751 -19.1461961804 A A (1) 6 6 -0.6994464751 -19.0330639187 A A (1) 7 7 -0.5989182592 -16.2975294256 A A (1) 8 8 -0.5120477315 -13.9336426009 A A (1) 9 9 -0.4749605155 -12.9244397848 A A (1) +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 10 10 0.1873837290 5.0990127453 A A (1) 11 11 0.1919299703 5.2227232857 A A (1) 12 12 0.3030016698 8.2451629317 A A (1) 13 13 0.8175516761 22.2468964553 A A (1) 14 14 0.8194702926 22.2991050952 A A (1) 15 15 1.1182881749 30.4304204388 A A (1) 16 16 1.1399135867 31.0188826865 A A (1) 17 17 1.1531968910 31.3803427683 A A (1) 18 18 1.2141527035 33.0390484972 A A (1) 19 19 1.2814068567 34.8691422091 A A (1) 20 20 1.3428038074 36.5398520186 A A (1) 21 21 1.4626347727 39.8006453800 A A (1) 22 22 1.5112245524 41.1228514599 A A (1) 23 23 1.6416430395 44.6717483234 A A (1) 24 24 1.6763438593 45.6160134577 A A (1) 25 25 1.9514038774 53.1008390907 A A (1) 26 26 2.0073832856 54.6241288525 A A (1) 27 27 2.4179948695 65.7975306778 A A (1) 28 28 2.4250793099 65.9903097013 A A (1) 29 29 2.7415503358 74.6019954823 A A (1) 30 30 2.7659087176 75.2648262394 A A (1) 31 31 2.8973350596 78.8411484561 A A (1) 32 32 3.2462817871 88.3365503258 A A (1) 33 33 3.2852267149 89.3963044705 A A (1) 34 34 3.4331017512 93.4202221224 A A (1) 35 35 3.5349315749 96.1911754588 A A (1) 36 36 3.8922451223 105.9142519590 A A (1) 37 37 3.9352333348 107.0840303842 A A (1) 38 38 4.2342748126 115.2214301206 A A (1) VSCF finished. @CHECKOUT-I, Total execution time : 0.4700 seconds. in runit xvscf 0 GETMEM: Allocated 152 MB of memory in. Full RHF integral transformation Transformation of IIII integrals : 1 pass through the AO integral file was required. 265159 AO integrals were read. 274910 MO integrals were written to HF2. Summary of active molecular orbitals: ------------------------------------------------------------------------ Index Eigenvalue Symmetry Index Eigenvalue Symmetry ------------------------------------------------------------------------ 1 -20.6243060 1 20 1.3428038 1 2 -20.6240182 1 21 1.4626348 1 3 -1.4678071 1 22 1.5112246 1 4 -1.2066962 1 23 1.6416430 1 5 -0.7036040 1 24 1.6763439 1 6 -0.6994465 1 25 1.9514039 1 7 -0.5989183 1 26 2.0073833 1 8 -0.5120477 1 27 2.4179949 1 9 -0.4749605 1 28 2.4250793 1 10 0.1873837 1 29 2.7415503 1 11 0.1919300 1 30 2.7659087 1 12 0.3030017 1 31 2.8973351 1 13 0.8175517 1 32 3.2462818 1 14 0.8194703 1 33 3.2852267 1 15 1.1182882 1 34 3.4331018 1 16 1.1399136 1 35 3.5349316 1 17 1.1531969 1 36 3.8922451 1 18 1.2141527 1 37 3.9352333 1 19 1.2814069 1 38 4.2342748 1 ------------------------------------------------------------------------ @CHECKOUT-I, Total execution time : 0.9500 seconds. in runit xvtran 0 GETMEM: Allocated 152 MB of memory in. Processing integrals for CCSD calculation. @GMOIAA-I, Processing MO integrals for spin case AA. @GMOIAA-I, Generation of integral list completed. TYPE NUMBER ---- -------- PPPP 94829 PPPH 113535 PPHH 34191 PHPH 19575 PHHH 11745 HHHH 1035 TOTAL 274910 compressed abcd list will be used compressed abcd list will be used @FORMT2-I, Second-order MBPT correlation energies: ---------------------------------------------- E(SCF) = -150.783595772044 a.u. E2(AA) = -0.050040280188 a.u. E2(AB) = -0.291229734439 a.u. E2(TOT) = -0.391310294814 a.u. Total MBPT(2) energy = -151.174906066858 a.u. ---------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 7 7 12 12]-0.04726 [ 6 6 12 12]-0.03410 [ 7 6 12 12]-0.02886 [ 6 7 12 12]-0.02886 [ 7 7 12 11] 0.02516 [ 7 7 11 12] 0.02516 [ 8 8 15 15]-0.02329 [ 9 9 16 16]-0.02119 [ 8 8 12 12]-0.02096 [ 8 7 15 12] 0.02074 [ 7 8 12 15] 0.02074 [ 9 7 16 12] 0.01876 [ 7 9 12 16] 0.01876 [ 9 6 16 12] 0.01767 [ 6 9 12 16] 0.01767 ----------------------------------------------------------------------------- Norm of T2AB vector ( 68121 symmetry allowed elements): 0.2794048715. ----------------------------------------------------------------------------- @CHECKOUT-I, Total execution time : 0.1100 seconds. in runit xintprc 0 GETMEM: Allocated 152 MB of memory in. CCSD energy will be calculated. Correlation energies computed from initial T amplitudes: Initial T amplitudes: Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 7 7 12 12]-0.04726 [ 6 6 12 12]-0.03410 [ 7 6 12 12]-0.02886 [ 6 7 12 12]-0.02886 [ 7 7 12 11] 0.02516 [ 7 7 11 12] 0.02516 [ 8 8 15 15]-0.02329 [ 9 9 16 16]-0.02119 [ 8 8 12 12]-0.02096 [ 8 7 15 12] 0.02074 [ 7 8 12 15] 0.02074 [ 9 7 16 12] 0.01876 [ 7 9 12 16] 0.01876 [ 9 6 16 12] 0.01767 [ 6 9 12 16] 0.01767 ----------------------------------------------------------------------------- Norm of T2AB vector ( 68121 symmetry allowed elements): 0.2794048715. ----------------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0500403 a.u. The AB contribution to the correlation energy is: -0.2912297 a.u. The total correlation energy is -0.391310294814 a.u. W(mnij) AB contribution = 0.0557051493 a.u. W(abef) AB contribution = 0.0618821188 a.u. W(mbej) AB contribution = -0.1462872307 a.u. After 1 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0001022820 0.0093857073 5 11 T2 AA 0.0000013367-0.0040753572 9 7 16 12 T2 AB 0.0000005413-0.0042151904 8 8 12 12 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0446869 a.u. The AB contribution to the correlation energy is: -0.3035262 a.u. The total correlation energy is -0.392899975849 a.u. Convergence information after 1 iterations: Largest element of residual vector : 0.93857073E-02. Largest element of DIIS residual : 0.93857073E-02. W(mnij) AB contribution = 0.0623277883 a.u. W(abef) AB contribution = 0.0685780028 a.u. W(mbej) AB contribution = -0.1748544751 a.u. After 2 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000160454 0.0016146273 5 11 T2 AA 0.0000001696-0.0003135012 6 3 13 12 T2 AB 0.0000002651-0.0049362895 7 7 12 12 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0442897 a.u. The AB contribution to the correlation energy is: -0.3137456 a.u. The total correlation energy is -0.402325055699 a.u. Convergence information after 2 iterations: Largest element of residual vector : -0.49362895E-02. Largest element of DIIS residual : -0.49824124E-02. W(mnij) AB contribution = 0.0683773479 a.u. W(abef) AB contribution = 0.0753486414 a.u. W(mbej) AB contribution = -0.1951688551 a.u. After 3 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000131012 0.0019463201 5 11 T2 AA 0.0000001397-0.0004775086 9 7 16 12 T2 AB 0.0000000851-0.0012723730 7 7 12 12 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0437026 a.u. The AB contribution to the correlation energy is: -0.3161708 a.u. The total correlation energy is -0.403575888950 a.u. Convergence information after 3 iterations: Largest element of residual vector : 0.19463201E-02. Largest element of DIIS residual : 0.13788881E-02. W(mnij) AB contribution = 0.0709069433 a.u. W(abef) AB contribution = 0.0781371458 a.u. W(mbej) AB contribution = -0.2047667260 a.u. After 4 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000030406 0.0004491749 5 11 T2 AA 0.0000000231 0.0000694330 8 6 12 11 T2 AB 0.0000000230-0.0003132084 8 7 12 12 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0434396 a.u. The AB contribution to the correlation energy is: -0.3179690 a.u. The total correlation energy is -0.404848227363 a.u. Convergence information after 4 iterations: Largest element of residual vector : 0.44917489E-03. Largest element of DIIS residual : -0.25055913E-03. W(mnij) AB contribution = 0.0711743118 a.u. W(abef) AB contribution = 0.0784938336 a.u. W(mbej) AB contribution = -0.2059062131 a.u. After 5 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000017750-0.0002523368 5 12 T2 AA 0.0000000055 0.0000256909 8 7 12 11 T2 AB 0.0000000060 0.0000903681 8 7 12 11 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433902 a.u. The AB contribution to the correlation energy is: -0.3181366 a.u. The total correlation energy is -0.404916993462 a.u. Convergence information after 5 iterations: Largest element of residual vector : -0.25233676E-03. Largest element of DIIS residual : -0.19693711E-03. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 5 11 ] 0.01502 [ 7 20 ] 0.01034 [ 7 25 ]-0.00800 [ 6 17 ]-0.00761 [ 6 27 ] 0.00730 [ 7 16 ]-0.00729 [ 8 20 ] 0.00642 [ 6 10 ] 0.00611 [ 8 14 ] 0.00585 [ 9 11 ]-0.00584 [ 6 20 ] 0.00567 [ 3 10 ]-0.00517 [ 5 15 ] 0.00510 [ 4 12 ]-0.00495 [ 9 13 ] 0.00490 ----------------------------------------------------------------------------- Norm of T1AA vector ( 261 symmetry allowed elements): 0.0353404558. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 7 7 12 12]-0.05924 [ 6 6 12 12]-0.03876 [ 7 6 12 12]-0.03506 [ 6 7 12 12]-0.03506 [ 7 7 12 11] 0.03257 [ 7 7 11 12] 0.03257 [ 8 8 12 12]-0.03001 [ 8 8 15 15]-0.02439 [ 8 7 12 12]-0.02408 [ 7 8 12 12]-0.02408 [ 8 8 11 11]-0.02207 [ 7 7 11 11]-0.02199 [ 9 9 16 16]-0.02173 [ 8 7 11 12] 0.02029 [ 7 8 12 11] 0.02029 ----------------------------------------------------------------------------- Norm of T2AB vector ( 68121 symmetry allowed elements): 0.3135668926. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0712203437 a.u. W(abef) AB contribution = 0.0785637242 a.u. W(mbej) AB contribution = -0.2061142523 a.u. After 6 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000006556-0.0000945550 5 12 T2 AA 0.0000000022-0.0000071519 7 6 12 11 T2 AB 0.0000000023 0.0000358039 6 6 12 12 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433829 a.u. The AB contribution to the correlation energy is: -0.3181630 a.u. The total correlation energy is -0.404928773462 a.u. Convergence information after 6 iterations: Largest element of residual vector : -0.94554970E-04. Largest element of DIIS residual : -0.56153924E-04. W(mnij) AB contribution = 0.0711973492 a.u. W(abef) AB contribution = 0.0785417937 a.u. W(mbej) AB contribution = -0.2060390808 a.u. After 7 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000003129-0.0000486471 9 11 T2 AA 0.0000000011-0.0000045080 7 6 12 11 T2 AB 0.0000000008 0.0000126763 6 6 12 12 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433867 a.u. The AB contribution to the correlation energy is: -0.3181531 a.u. The total correlation energy is -0.404926581454 a.u. Convergence information after 7 iterations: Largest element of residual vector : -0.48647133E-04. Largest element of DIIS residual : 0.30490678E-04. W(mnij) AB contribution = 0.0711994662 a.u. W(abef) AB contribution = 0.0785441406 a.u. W(mbej) AB contribution = -0.2060420687 a.u. After 8 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000001260 0.0000238896 9 12 T2 AA 0.0000000004-0.0000018102 7 6 12 11 T2 AB 0.0000000003 0.0000047424 6 7 12 12 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433877 a.u. The AB contribution to the correlation energy is: -0.3181516 a.u. The total correlation energy is -0.404926936623 a.u. Convergence information after 8 iterations: Largest element of residual vector : 0.23889580E-04. Largest element of DIIS residual : 0.18504734E-04. W(mnij) AB contribution = 0.0711975571 a.u. W(abef) AB contribution = 0.0785413002 a.u. W(mbej) AB contribution = -0.2060336118 a.u. After 9 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000680 0.0000127744 9 12 T2 AA 0.0000000002-0.0000004730 7 6 12 11 T2 AB 0.0000000002-0.0000034383 7 7 12 12 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433882 a.u. The AB contribution to the correlation energy is: -0.3181510 a.u. The total correlation energy is -0.404927416099 a.u. Convergence information after 9 iterations: Largest element of residual vector : 0.12774414E-04. Largest element of DIIS residual : 0.83898730E-05. W(mnij) AB contribution = 0.0711985817 a.u. W(abef) AB contribution = 0.0785424255 a.u. W(mbej) AB contribution = -0.2060368584 a.u. After 10 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000362 0.0000071263 9 12 T2 AA 0.0000000001 0.0000003639 8 6 12 11 T2 AB 0.0000000001-0.0000016192 7 7 12 12 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433881 a.u. The AB contribution to the correlation energy is: -0.3181513 a.u. The total correlation energy is -0.404927456068 a.u. Convergence information after 10 iterations: Largest element of residual vector : 0.71262846E-05. Largest element of DIIS residual : 0.28538192E-05. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 5 11 ] 0.01520 [ 7 20 ] 0.01034 [ 7 25 ]-0.00800 [ 6 17 ]-0.00760 [ 6 27 ] 0.00730 [ 7 16 ]-0.00729 [ 8 20 ] 0.00642 [ 9 11 ]-0.00615 [ 6 10 ] 0.00612 [ 8 14 ] 0.00586 [ 6 20 ] 0.00567 [ 3 10 ]-0.00514 [ 5 15 ] 0.00513 [ 4 12 ]-0.00497 [ 9 13 ] 0.00493 ----------------------------------------------------------------------------- Norm of T1AA vector ( 261 symmetry allowed elements): 0.0355091983. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 7 7 12 12]-0.05924 [ 6 6 12 12]-0.03867 [ 7 6 12 12]-0.03503 [ 6 7 12 12]-0.03503 [ 7 7 12 11] 0.03257 [ 7 7 11 12] 0.03257 [ 8 8 12 12]-0.03002 [ 8 8 15 15]-0.02438 [ 8 7 12 12]-0.02414 [ 7 8 12 12]-0.02414 [ 8 8 11 11]-0.02208 [ 7 7 11 11]-0.02199 [ 9 9 16 16]-0.02173 [ 8 7 11 12] 0.02034 [ 7 8 12 11] 0.02034 ----------------------------------------------------------------------------- Norm of T2AB vector ( 68121 symmetry allowed elements): 0.3135243047. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0711984634 a.u. W(abef) AB contribution = 0.0785422650 a.u. W(mbej) AB contribution = -0.2060364933 a.u. After 11 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000118 0.0000017461 9 12 T2 AA 0.0000000000 0.0000002204 8 6 12 11 T2 AB 0.0000000000-0.0000008980 7 7 12 12 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433881 a.u. The AB contribution to the correlation energy is: -0.3181514 a.u. The total correlation energy is -0.404927578367 a.u. Convergence information after 11 iterations: Largest element of residual vector : 0.17460784E-05. Largest element of DIIS residual : 0.80084185E-06. W(mnij) AB contribution = 0.0711985571 a.u. W(abef) AB contribution = 0.0785424664 a.u. W(mbej) AB contribution = -0.2060370903 a.u. After 12 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000035 0.0000005648 9 12 T2 AA 0.0000000000 0.0000000739 8 6 12 11 T2 AB 0.0000000000 0.0000001634 8 7 12 12 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433880 a.u. The AB contribution to the correlation energy is: -0.3181515 a.u. The total correlation energy is -0.404927549311 a.u. Convergence information after 12 iterations: Largest element of residual vector : 0.56476094E-06. Largest element of DIIS residual : -0.29222473E-06. W(mnij) AB contribution = 0.0711985155 a.u. W(abef) AB contribution = 0.0785424219 a.u. W(mbej) AB contribution = -0.2060369592 a.u. After 13 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000010-0.0000001292 7 10 T2 AA 0.0000000000 0.0000000210 9 7 16 12 T2 AB 0.0000000000-0.0000000941 8 8 11 11 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433880 a.u. The AB contribution to the correlation energy is: -0.3181515 a.u. The total correlation energy is -0.404927543649 a.u. Convergence information after 13 iterations: Largest element of residual vector : -0.12922082E-06. Largest element of DIIS residual : -0.83905730E-07. W(mnij) AB contribution = 0.0711984956 a.u. W(abef) AB contribution = 0.0785423998 a.u. W(mbej) AB contribution = -0.2060368844 a.u. After 14 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000005 0.0000000652 9 12 T2 AA 0.0000000000 0.0000000087 9 7 16 12 T2 AB 0.0000000000 0.0000000288 8 8 12 11 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433880 a.u. The AB contribution to the correlation energy is: -0.3181514 a.u. The total correlation energy is -0.404927538066 a.u. Convergence information after 14 iterations: Largest element of residual vector : 0.65243125E-07. Largest element of DIIS residual : 0.24572219E-07. W(mnij) AB contribution = 0.0711984866 a.u. W(abef) AB contribution = 0.0785423869 a.u. W(mbej) AB contribution = -0.2060368428 a.u. After 15 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000002 0.0000000214 9 12 T2 AA 0.0000000000-0.0000000016 7 5 12 10 T2 AB 0.0000000000-0.0000000081 8 8 11 11 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433881 a.u. The AB contribution to the correlation energy is: -0.3181514 a.u. The total correlation energy is -0.404927537465 a.u. Convergence information after 15 iterations: Largest element of residual vector : 0.21412567E-07. Largest element of DIIS residual : 0.16347315E-07. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 5 11 ] 0.01520 [ 7 20 ] 0.01034 [ 7 25 ]-0.00800 [ 6 17 ]-0.00760 [ 6 27 ] 0.00730 [ 7 16 ]-0.00729 [ 8 20 ] 0.00642 [ 9 11 ]-0.00615 [ 6 10 ] 0.00612 [ 8 14 ] 0.00586 [ 6 20 ] 0.00567 [ 3 10 ]-0.00514 [ 5 15 ] 0.00513 [ 4 12 ]-0.00497 [ 9 13 ] 0.00493 ----------------------------------------------------------------------------- Norm of T1AA vector ( 261 symmetry allowed elements): 0.0355090238. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 7 7 12 12]-0.05924 [ 6 6 12 12]-0.03867 [ 7 6 12 12]-0.03503 [ 6 7 12 12]-0.03503 [ 7 7 12 11] 0.03257 [ 7 7 11 12] 0.03257 [ 8 8 12 12]-0.03002 [ 8 8 15 15]-0.02438 [ 8 7 12 12]-0.02414 [ 7 8 12 12]-0.02414 [ 8 8 11 11]-0.02208 [ 7 7 11 11]-0.02199 [ 9 9 16 16]-0.02173 [ 8 7 11 12] 0.02034 [ 7 8 12 11] 0.02034 ----------------------------------------------------------------------------- Norm of T2AB vector ( 68121 symmetry allowed elements): 0.3135246368. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0711984863 a.u. W(abef) AB contribution = 0.0785423857 a.u. W(mbej) AB contribution = -0.2060368392 a.u. After 16 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000001 0.0000000095 9 12 T2 AA 0.0000000000-0.0000000008 8 7 12 11 T2 AB 0.0000000000-0.0000000030 7 7 12 12 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433881 a.u. The AB contribution to the correlation energy is: -0.3181514 a.u. The total correlation energy is -0.404927538462 a.u. Convergence information after 16 iterations: Largest element of residual vector : 0.94833958E-08. Largest element of DIIS residual : 0.67424715E-08. W(mnij) AB contribution = 0.0711984879 a.u. W(abef) AB contribution = 0.0785423877 a.u. W(mbej) AB contribution = -0.2060368452 a.u. After 17 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000062 9 12 T2 AA 0.0000000000-0.0000000004 8 6 15 12 T2 AB 0.0000000000-0.0000000015 7 7 12 12 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433881 a.u. The AB contribution to the correlation energy is: -0.3181514 a.u. The total correlation energy is -0.404927538827 a.u. Convergence information after 17 iterations: Largest element of residual vector : 0.62478339E-08. Largest element of DIIS residual : 0.38640840E-08. W(mnij) AB contribution = 0.0711984886 a.u. W(abef) AB contribution = 0.0785423886 a.u. W(mbej) AB contribution = -0.2060368482 a.u. After 18 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000023 9 12 T2 AA 0.0000000000-0.0000000001 9 8 16 12 T2 AB 0.0000000000-0.0000000012 7 7 12 12 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433881 a.u. The AB contribution to the correlation energy is: -0.3181514 a.u. The total correlation energy is -0.404927539300 a.u. Convergence information after 18 iterations: Largest element of residual vector : 0.23199027E-08. Largest element of DIIS residual : 0.14345529E-08. W(mnij) AB contribution = 0.0711984890 a.u. W(abef) AB contribution = 0.0785423891 a.u. W(mbej) AB contribution = -0.2060368497 a.u. After 19 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000013 9 12 T2 AA 0.0000000000 0.0000000000 9 8 16 12 T2 AB 0.0000000000-0.0000000003 7 7 12 12 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433881 a.u. The AB contribution to the correlation energy is: -0.3181514 a.u. The total correlation energy is -0.404927539381 a.u. Convergence information after 19 iterations: Largest element of residual vector : 0.12795862E-08. Largest element of DIIS residual : 0.70431175E-09. W(mnij) AB contribution = 0.0711984890 a.u. W(abef) AB contribution = 0.0785423892 a.u. W(mbej) AB contribution = -0.2060368499 a.u. After 20 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000005 9 12 T2 AA 0.0000000000 0.0000000000 9 7 16 12 T2 AB 0.0000000000 0.0000000001 8 8 12 12 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433881 a.u. The AB contribution to the correlation energy is: -0.3181514 a.u. The total correlation energy is -0.404927539412 a.u. Convergence information after 20 iterations: Largest element of residual vector : 0.46989352E-09. Largest element of DIIS residual : -0.32242282E-09. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 5 11 ] 0.01520 [ 7 20 ] 0.01034 [ 7 25 ]-0.00800 [ 6 17 ]-0.00760 [ 6 27 ] 0.00730 [ 7 16 ]-0.00729 [ 8 20 ] 0.00642 [ 9 11 ]-0.00615 [ 6 10 ] 0.00612 [ 8 14 ] 0.00586 [ 6 20 ] 0.00567 [ 3 10 ]-0.00514 [ 5 15 ] 0.00513 [ 4 12 ]-0.00497 [ 9 13 ] 0.00493 ----------------------------------------------------------------------------- Norm of T1AA vector ( 261 symmetry allowed elements): 0.0355090364. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 7 7 12 12]-0.05924 [ 6 6 12 12]-0.03867 [ 7 6 12 12]-0.03503 [ 6 7 12 12]-0.03503 [ 7 7 12 11] 0.03257 [ 7 7 11 12] 0.03257 [ 8 8 12 12]-0.03002 [ 8 8 15 15]-0.02438 [ 8 7 12 12]-0.02414 [ 7 8 12 12]-0.02414 [ 8 8 11 11]-0.02208 [ 7 7 11 11]-0.02199 [ 9 9 16 16]-0.02173 [ 8 7 11 12] 0.02034 [ 7 8 12 11] 0.02034 ----------------------------------------------------------------------------- Norm of T2AB vector ( 68121 symmetry allowed elements): 0.3135246441. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0711984890 a.u. W(abef) AB contribution = 0.0785423891 a.u. W(mbej) AB contribution = -0.2060368497 a.u. After 21 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000002 9 12 T2 AA 0.0000000000 0.0000000000 7 6 12 11 T2 AB 0.0000000000 0.0000000001 8 8 12 12 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433881 a.u. The AB contribution to the correlation energy is: -0.3181514 a.u. The total correlation energy is -0.404927539397 a.u. Convergence information after 21 iterations: Largest element of residual vector : 0.20058558E-09. Largest element of DIIS residual : -0.75446332E-10. W(mnij) AB contribution = 0.0711984890 a.u. W(abef) AB contribution = 0.0785423891 a.u. W(mbej) AB contribution = -0.2060368496 a.u. After 22 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000-0.0000000001 9 11 T2 AA 0.0000000000 0.0000000000 7 6 12 11 T2 AB 0.0000000000 0.0000000000 8 8 12 12 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433881 a.u. The AB contribution to the correlation energy is: -0.3181514 a.u. The total correlation energy is -0.404927539383 a.u. Convergence information after 22 iterations: Largest element of residual vector : -0.51783558E-10. Largest element of DIIS residual : -0.24022762E-10. Amplitude equations converged in 22iterations. The AA contribution to the correlation energy is: -0.0433881 a.u. The AB contribution to the correlation energy is: -0.3181514 a.u. The total correlation energy is -0.404927539378 a.u. The CC iterations have converged. Summary of iterative solution of CC equations ----------------------------------------------------------- Correlation Total Iteration Energy Energy ----------------------------------------------------------- 0 -0.391310294814 -151.174906066858 DIIS 1 -0.392899975849 -151.176495747893 DIIS 2 -0.402325055699 -151.185920827743 DIIS 3 -0.403575888950 -151.187171660994 DIIS 4 -0.404848227363 -151.188443999408 DIIS 5 -0.404916993462 -151.188512765506 DIIS 6 -0.404928773462 -151.188524545506 DIIS 7 -0.404926581454 -151.188522353498 DIIS 8 -0.404926936623 -151.188522708667 DIIS 9 -0.404927416099 -151.188523188144 DIIS 10 -0.404927456068 -151.188523228112 DIIS 11 -0.404927578367 -151.188523350411 DIIS 12 -0.404927549311 -151.188523321355 DIIS 13 -0.404927543649 -151.188523315694 DIIS 14 -0.404927538066 -151.188523310110 DIIS 15 -0.404927537465 -151.188523309509 DIIS 16 -0.404927538462 -151.188523310507 DIIS 17 -0.404927538827 -151.188523310871 DIIS 18 -0.404927539300 -151.188523311345 DIIS 19 -0.404927539381 -151.188523311425 DIIS 20 -0.404927539412 -151.188523311456 DIIS 21 -0.404927539397 -151.188523311441 DIIS 22 -0.404927539378 -151.188523311422 DIIS ----------------------------------------------------------- A miracle has come to pass. The CC iterations have converged. @CHECKOUT-I, Total execution time : 10.9700 seconds. in runit xvcc 0 GETMEM: Allocated 152 MB of memory in. there are 1 more gradients @CHECKOUT-I, Total execution time : 0.0000 seconds. in runit xsymcor 0 1 O 8 15.99491 2 O 8 15.99491 3 H 1 1.00783 4 H 1 1.00783 Rotational constants (in cm-1): 0.8513561865 0.8841090932 9.9898491288 Rotational constants (in MHz): 25523.0199530228 26504.9275308618 299488.1844933410 ******************************************************************************** The full molecular point group is C1 . The largest Abelian subgroup of the full molecular point group is C1 . The computational point group is C1 . ******************************************************************************** There are 38 basis functions. @GEOPT-W, Archive file not created for single-point calculation. in runit xjoda 0 One- and two-electron integrals over symmetry-adapted AOs are calculated. Spherical harmonics are used. Integrals less than 0.10E-13 are neglected. Nuclear repulsion energy : 36.7843362768 a.u. required memory for a1 array 4026408 words required memory for a2 array 2092120 words GETMEM: Allocated 30 MB of memory in. @MOLECU-I, One electron integrals required 0.02000 seconds. @TWOEL-I, 265159 integrals of symmetry type I I I I @TWOEL-I, Total number of 2-e integrals 265159. @MOLECU-I, Two electron integrals required 0.57000 seconds. @CHECKOUT-I, Total execution time : 0.6000 seconds. in runit xvmol 0 GETMEM: Allocated 152 MB of memory in. @CHECKOUT-I, Total execution time : 0.0000 seconds. in runit xvmol2ja 0 There are 38 functions in the AO basis. There are 1 irreducible representations. Irrep # of functions 1 38 Parameters for SCF calculation: SCF reference function: RHF Maximum number of iterations: 150 Full symmetry point group: C1 Computational point group: C1 Initial density matrix: MOREAD SCF convergence tolerance: 10**(-10) DIIS convergence acceleration: ON Latest start for DIIS: 8 DIIS order: 6 Memory information: 139837 words required. Fock matrices are constructed from AO integral file. GETMEM: Allocated 0 MB of memory in. Initialization and symmetry analysis required 0.000 seconds. @INITGES-I, Occupancies from core Hamiltonian: Alpha population by irrep: 9 Beta population by irrep: 9 -------------------------------------------------------------------- Iteration Total Energy Largest Density Difference -------------------------------------------------------------------- processed 265159 ao basis integrals from 442 buffers. 0 36.7843362768 0.0000000000D+00 processed 265159 ao basis integrals from 442 buffers. 1 -139.4527134171 0.7736213227D+01 largest error matrix element: -0.1336450088D+01 norm of error vector: 0.7744783397D+01 processed 265159 ao basis integrals from 442 buffers. 2 -142.6976108766 0.7366702701D+01 largest error matrix element: 0.1317259670D+01 norm of error vector: 0.6998365910D+01 processed 265159 ao basis integrals from 442 buffers. 3 -147.9431695369 0.7288037198D+01 largest error matrix element: -0.1254798307D+01 norm of error vector: 0.5140568277D+01 processed 265159 ao basis integrals from 442 buffers. 4 -147.6570568002 0.4717695841D+01 largest error matrix element: 0.1008424154D+01 norm of error vector: 0.4157468940D+01 processed 265159 ao basis integrals from 442 buffers. 5 -148.6510483379 0.4679664241D+01 largest error matrix element: -0.1240572999D+01 norm of error vector: 0.4497671555D+01 processed 265159 ao basis integrals from 442 buffers. 6 -147.0381349580 0.3083274849D+01 largest error matrix element: 0.1169825047D+01 norm of error vector: 0.4446962447D+01 processed 265159 ao basis integrals from 442 buffers. 7 -144.2196400684 0.4197796874D+01 largest error matrix element: -0.1441610246D+01 norm of error vector: 0.6426820740D+01 processed 265159 ao basis integrals from 442 buffers. 8 -136.4029403425 0.7257887976D+01 largest error matrix element: 0.1394158102D+01 norm of error vector: 0.7671050946D+01 processed 265159 ao basis integrals from 442 buffers. 9 -150.5097372755 0.7026468222D+01 largest error matrix element: 0.4435546446D+00 norm of error vector: 0.1538841722D+01 processed 265159 ao basis integrals from 442 buffers. 10 -150.7494261144 0.4495003922D+00 largest error matrix element: -0.1767932838D+00 norm of error vector: 0.4612433570D+00 processed 265159 ao basis integrals from 442 buffers. 11 -150.7811339051 0.2253871236D+00 largest error matrix element: -0.2639005302D-01 norm of error vector: 0.8016863314D-01 processed 265159 ao basis integrals from 442 buffers. 12 -150.7831951919 0.6019715778D-01 largest error matrix element: -0.1329727605D-01 norm of error vector: 0.4356682249D-01 processed 265159 ao basis integrals from 442 buffers. 13 -150.7835624901 0.2169441231D-01 largest error matrix element: -0.2456345410D-02 norm of error vector: 0.8668239611D-02 processed 265159 ao basis integrals from 442 buffers. 14 -150.7835937884 0.8037273715D-02 largest error matrix element: 0.4425068386D-03 norm of error vector: 0.1974769375D-02 processed 265159 ao basis integrals from 442 buffers. 15 -150.7835954047 0.1143173688D-02 largest error matrix element: -0.1627347037D-03 norm of error vector: 0.7511316993D-03 processed 265159 ao basis integrals from 442 buffers. 16 -150.7835957094 0.6424211270D-03 largest error matrix element: -0.4230676262D-04 norm of error vector: 0.1941264583D-03 processed 265159 ao basis integrals from 442 buffers. 17 -150.7835957302 0.1662649278D-03 largest error matrix element: 0.1640645049D-04 norm of error vector: 0.6401414259D-04 processed 265159 ao basis integrals from 442 buffers. 18 -150.7835957318 0.4931973473D-04 largest error matrix element: 0.5227950654D-05 norm of error vector: 0.2187910407D-04 processed 265159 ao basis integrals from 442 buffers. 19 -150.7835957320 0.1329991929D-04 largest error matrix element: 0.2160691400D-05 norm of error vector: 0.7158274332D-05 processed 265159 ao basis integrals from 442 buffers. 20 -150.7835957320 0.7189164262D-05 largest error matrix element: 0.7220267381D-06 norm of error vector: 0.3137809295D-05 processed 265159 ao basis integrals from 442 buffers. 21 -150.7835957320 0.2067119195D-05 largest error matrix element: 0.3053480746D-06 norm of error vector: 0.1311608736D-05 processed 265159 ao basis integrals from 442 buffers. 22 -150.7835957320 0.1199555580D-05 largest error matrix element: 0.1599282285D-06 norm of error vector: 0.5342916098D-06 processed 265159 ao basis integrals from 442 buffers. 23 -150.7835957320 0.5694946726D-06 largest error matrix element: -0.5937880086D-07 norm of error vector: 0.1884337299D-06 processed 265159 ao basis integrals from 442 buffers. 24 -150.7835957320 0.2550838875D-06 largest error matrix element: -0.1453464181D-07 norm of error vector: 0.5778156320D-07 processed 265159 ao basis integrals from 442 buffers. 25 -150.7835957320 0.6898465027D-07 largest error matrix element: -0.3344080359D-08 norm of error vector: 0.1572292984D-07 processed 265159 ao basis integrals from 442 buffers. 26 -150.7835957320 0.1319424486D-07 largest error matrix element: 0.1353452784D-08 norm of error vector: 0.6524738837D-08 processed 265159 ao basis integrals from 442 buffers. 27 -150.7835957320 0.4493096811D-08 largest error matrix element: -0.6252475525D-09 norm of error vector: 0.2719093552D-08 processed 265159 ao basis integrals from 442 buffers. 28 -150.7835957320 0.1473107296D-08 largest error matrix element: -0.3581604532D-09 norm of error vector: 0.1430899342D-08 processed 265159 ao basis integrals from 442 buffers. 29 -150.7835957320 0.1373850853D-08 largest error matrix element: -0.9287014728D-10 norm of error vector: 0.3603425858D-09 processed 265159 ao basis integrals from 442 buffers. 30 -150.7835957320 0.2993444520D-09 largest error matrix element: -0.3553683806D-10 norm of error vector: 0.1392369126D-09 processed 265159 ao basis integrals from 442 buffers. 31 -150.7835957320 0.1277829509D-09 largest error matrix element: 0.1255632317D-10 norm of error vector: 0.6351060766D-10 SCF has converged. processed 265159 ao basis integrals from 442 buffers. E(SCF)= -150.7835957320 0.5727661401D-10 Eigenvector printing suppressed. @PUTMOS-I, Writing converged MOs to NEWMOS. @PUTMOS-I, Symmetry 1 Full 9 Partial 2 @PUTMOS-I, NEWMOS already exists and will be deleted. @PRJDEN-I, Analyzing reference function density. Trace of projected alpha density matrix = 1.000000000 Alpha part of wavefunction is symmetric. ORBITAL EIGENVALUES (ALPHA) (1H = 27.2116089 eV) MO # E(hartree) E(eV) FULLSYM COMPSYM ---- -------------------- -------------------- ------- --------- 1 1 -20.6243080405 -561.2206039567 A A (1) 2 2 -20.6240161721 -561.2126617486 A A (1) 3 3 -1.4678071415 -39.9413938551 A A (1) 4 4 -1.2066962595 -32.8361466578 A A (1) 5 5 -0.7036041350 -19.1462005340 A A (1) 6 6 -0.6994463108 -19.0330594472 A A (1) 7 7 -0.5989182579 -16.2975293899 A A (1) 8 8 -0.5120477248 -13.9336424174 A A (1) 9 9 -0.4749605118 -12.9244396845 A A (1) +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 10 10 0.1873836984 5.0990119121 A A (1) 11 11 0.1919299847 5.2227236763 A A (1) 12 12 0.3030016680 8.2451628823 A A (1) 13 13 0.8175457319 22.2467347035 A A (1) 14 14 0.8194762561 22.2992673731 A A (1) 15 15 1.1182881921 30.4304209065 A A (1) 16 16 1.1399135776 31.0188824373 A A (1) 17 17 1.1531968454 31.3803415267 A A (1) 18 18 1.2141527438 33.0390495940 A A (1) 19 19 1.2814068661 34.8691424637 A A (1) 20 20 1.3428038206 36.5398523789 A A (1) 21 21 1.4626348289 39.8006469074 A A (1) 22 22 1.5112245133 41.1228503972 A A (1) 23 23 1.6416430861 44.6717495909 A A (1) 24 24 1.6763438536 45.6160133042 A A (1) 25 25 1.9514038958 53.1008395919 A A (1) 26 26 2.0073832807 54.6241287208 A A (1) 27 27 2.4179815797 65.7971690411 A A (1) 28 28 2.4250927036 65.9906741646 A A (1) 29 29 2.7415503390 74.6019955674 A A (1) 30 30 2.7659087186 75.2648262675 A A (1) 31 31 2.8973349682 78.8411459682 A A (1) 32 32 3.2462813399 88.3365381580 A A (1) 33 33 3.2852271531 89.3963163953 A A (1) 34 34 3.4331016573 93.4202195676 A A (1) 35 35 3.5349316599 96.1911777701 A A (1) 36 36 3.8922445010 105.9142350536 A A (1) 37 37 3.9352340340 107.0840494115 A A (1) 38 38 4.2342747623 115.2214287510 A A (1) VSCF finished. @CHECKOUT-I, Total execution time : 0.5500 seconds. in runit xvscf 0 GETMEM: Allocated 152 MB of memory in. Full RHF integral transformation Transformation of IIII integrals : 1 pass through the AO integral file was required. 265159 AO integrals were read. 274910 MO integrals were written to HF2. Summary of active molecular orbitals: ------------------------------------------------------------------------ Index Eigenvalue Symmetry Index Eigenvalue Symmetry ------------------------------------------------------------------------ 1 -20.6243080 1 20 1.3428038 1 2 -20.6240162 1 21 1.4626348 1 3 -1.4678071 1 22 1.5112245 1 4 -1.2066963 1 23 1.6416431 1 5 -0.7036041 1 24 1.6763439 1 6 -0.6994463 1 25 1.9514039 1 7 -0.5989183 1 26 2.0073833 1 8 -0.5120477 1 27 2.4179816 1 9 -0.4749605 1 28 2.4250927 1 10 0.1873837 1 29 2.7415503 1 11 0.1919300 1 30 2.7659087 1 12 0.3030017 1 31 2.8973350 1 13 0.8175457 1 32 3.2462813 1 14 0.8194763 1 33 3.2852272 1 15 1.1182882 1 34 3.4331017 1 16 1.1399136 1 35 3.5349317 1 17 1.1531968 1 36 3.8922445 1 18 1.2141527 1 37 3.9352340 1 19 1.2814069 1 38 4.2342748 1 ------------------------------------------------------------------------ @CHECKOUT-I, Total execution time : 0.9400 seconds. in runit xvtran 0 GETMEM: Allocated 152 MB of memory in. Processing integrals for CCSD calculation. @GMOIAA-I, Processing MO integrals for spin case AA. @GMOIAA-I, Generation of integral list completed. TYPE NUMBER ---- -------- PPPP 94830 PPPH 113534 PPHH 34191 PHPH 19575 PHHH 11745 HHHH 1035 TOTAL 274910 compressed abcd list will be used compressed abcd list will be used @FORMT2-I, Second-order MBPT correlation energies: ---------------------------------------------- E(SCF) = -150.783595732010 a.u. E2(AA) = -0.050040280216 a.u. E2(AB) = -0.291229735249 a.u. E2(TOT) = -0.391310295680 a.u. Total MBPT(2) energy = -151.174906027691 a.u. ---------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 7 7 12 12]-0.04726 [ 6 6 12 12]-0.03410 [ 7 6 12 12]-0.02886 [ 6 7 12 12]-0.02886 [ 7 7 12 11] 0.02516 [ 7 7 11 12] 0.02516 [ 8 8 15 15]-0.02329 [ 9 9 16 16]-0.02119 [ 8 8 12 12]-0.02096 [ 8 7 15 12] 0.02074 [ 7 8 12 15] 0.02074 [ 9 7 16 12] 0.01876 [ 7 9 12 16] 0.01876 [ 9 6 16 12] 0.01767 [ 6 9 12 16] 0.01767 ----------------------------------------------------------------------------- Norm of T2AB vector ( 68121 symmetry allowed elements): 0.2794048735. ----------------------------------------------------------------------------- @CHECKOUT-I, Total execution time : 0.1000 seconds. in runit xintprc 0 GETMEM: Allocated 152 MB of memory in. CCSD energy will be calculated. Correlation energies computed from initial T amplitudes: Initial T amplitudes: Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 7 7 12 12]-0.04726 [ 6 6 12 12]-0.03410 [ 7 6 12 12]-0.02886 [ 6 7 12 12]-0.02886 [ 7 7 12 11] 0.02516 [ 7 7 11 12] 0.02516 [ 8 8 15 15]-0.02329 [ 9 9 16 16]-0.02119 [ 8 8 12 12]-0.02096 [ 8 7 15 12] 0.02074 [ 7 8 12 15] 0.02074 [ 9 7 16 12] 0.01876 [ 7 9 12 16] 0.01876 [ 9 6 16 12] 0.01767 [ 6 9 12 16] 0.01767 ----------------------------------------------------------------------------- Norm of T2AB vector ( 68121 symmetry allowed elements): 0.2794048735. ----------------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0500403 a.u. The AB contribution to the correlation energy is: -0.2912297 a.u. The total correlation energy is -0.391310295680 a.u. W(mnij) AB contribution = 0.0557051500 a.u. W(abef) AB contribution = 0.0618821195 a.u. W(mbej) AB contribution = -0.1462872323 a.u. After 1 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0001022820 0.0093855460 5 11 T2 AA 0.0000013367-0.0040753546 9 7 16 12 T2 AB 0.0000005413-0.0042151905 8 8 12 12 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0446869 a.u. The AB contribution to the correlation energy is: -0.3035262 a.u. The total correlation energy is -0.392899976483 a.u. Convergence information after 1 iterations: Largest element of residual vector : 0.93855460E-02. Largest element of DIIS residual : 0.93855460E-02. W(mnij) AB contribution = 0.0623277890 a.u. W(abef) AB contribution = 0.0685780037 a.u. W(mbej) AB contribution = -0.1748544773 a.u. After 2 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000160454 0.0016146045 5 11 T2 AA 0.0000001696-0.0003130752 6 3 13 12 T2 AB 0.0000002651-0.0049362890 7 7 12 12 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0442897 a.u. The AB contribution to the correlation energy is: -0.3137456 a.u. The total correlation energy is -0.402325056614 a.u. Convergence information after 2 iterations: Largest element of residual vector : -0.49362890E-02. Largest element of DIIS residual : -0.49824118E-02. W(mnij) AB contribution = 0.0683773489 a.u. W(abef) AB contribution = 0.0753486426 a.u. W(mbej) AB contribution = -0.1951688583 a.u. After 3 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000131012 0.0019462833 5 11 T2 AA 0.0000001397-0.0004775083 9 7 16 12 T2 AB 0.0000000851-0.0012723728 7 7 12 12 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0437026 a.u. The AB contribution to the correlation energy is: -0.3161708 a.u. The total correlation energy is -0.403575889907 a.u. Convergence information after 3 iterations: Largest element of residual vector : 0.19462833E-02. Largest element of DIIS residual : 0.13788586E-02. W(mnij) AB contribution = 0.0709069445 a.u. W(abef) AB contribution = 0.0781371473 a.u. W(mbej) AB contribution = -0.2047667303 a.u. After 4 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000030406 0.0004491671 5 11 T2 AA 0.0000000231 0.0000694312 8 6 12 11 T2 AB 0.0000000230-0.0003132084 8 7 12 12 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0434396 a.u. The AB contribution to the correlation energy is: -0.3179690 a.u. The total correlation energy is -0.404848228429 a.u. Convergence information after 4 iterations: Largest element of residual vector : 0.44916712E-03. Largest element of DIIS residual : -0.25055561E-03. W(mnij) AB contribution = 0.0711743132 a.u. W(abef) AB contribution = 0.0784938351 a.u. W(mbej) AB contribution = -0.2059062176 a.u. After 5 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000017750-0.0002523322 5 12 T2 AA 0.0000000055 0.0000256908 8 7 12 11 T2 AB 0.0000000060 0.0000903680 8 7 12 11 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433902 a.u. The AB contribution to the correlation energy is: -0.3181366 a.u. The total correlation energy is -0.404916994534 a.u. Convergence information after 5 iterations: Largest element of residual vector : -0.25233222E-03. Largest element of DIIS residual : -0.19693351E-03. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 5 11 ] 0.01502 [ 7 20 ] 0.01034 [ 7 25 ]-0.00800 [ 6 17 ]-0.00761 [ 7 16 ]-0.00729 [ 6 27 ] 0.00729 [ 8 20 ] 0.00642 [ 6 10 ] 0.00611 [ 8 14 ] 0.00584 [ 9 11 ]-0.00584 [ 6 20 ] 0.00567 [ 3 10 ]-0.00517 [ 5 15 ] 0.00510 [ 4 12 ]-0.00495 [ 9 13 ] 0.00489 ----------------------------------------------------------------------------- Norm of T1AA vector ( 261 symmetry allowed elements): 0.0353404568. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 7 7 12 12]-0.05924 [ 6 6 12 12]-0.03876 [ 7 6 12 12]-0.03506 [ 6 7 12 12]-0.03506 [ 7 7 12 11] 0.03257 [ 7 7 11 12] 0.03257 [ 8 8 12 12]-0.03001 [ 8 8 15 15]-0.02439 [ 8 7 12 12]-0.02408 [ 7 8 12 12]-0.02408 [ 8 8 11 11]-0.02207 [ 7 7 11 11]-0.02199 [ 9 9 16 16]-0.02173 [ 8 7 11 12] 0.02029 [ 7 8 12 11] 0.02029 ----------------------------------------------------------------------------- Norm of T2AB vector ( 68121 symmetry allowed elements): 0.3135668964. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0712203450 a.u. W(abef) AB contribution = 0.0785637257 a.u. W(mbej) AB contribution = -0.2061142567 a.u. After 6 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000006556-0.0000945535 5 12 T2 AA 0.0000000022-0.0000071517 7 6 12 11 T2 AB 0.0000000023 0.0000358022 6 6 12 12 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433829 a.u. The AB contribution to the correlation energy is: -0.3181630 a.u. The total correlation energy is -0.404928774532 a.u. Convergence information after 6 iterations: Largest element of residual vector : -0.94553519E-04. Largest element of DIIS residual : -0.56153513E-04. W(mnij) AB contribution = 0.0711973505 a.u. W(abef) AB contribution = 0.0785417953 a.u. W(mbej) AB contribution = -0.2060390852 a.u. After 7 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000003129-0.0000486472 9 11 T2 AA 0.0000000011-0.0000045078 7 6 12 11 T2 AB 0.0000000008 0.0000126756 6 6 12 12 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433867 a.u. The AB contribution to the correlation energy is: -0.3181531 a.u. The total correlation energy is -0.404926582525 a.u. Convergence information after 7 iterations: Largest element of residual vector : -0.48647246E-04. Largest element of DIIS residual : 0.30490675E-04. W(mnij) AB contribution = 0.0711994675 a.u. W(abef) AB contribution = 0.0785441422 a.u. W(mbej) AB contribution = -0.2060420732 a.u. After 8 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000001260 0.0000238896 9 12 T2 AA 0.0000000004-0.0000018102 7 6 12 11 T2 AB 0.0000000003 0.0000047423 7 6 12 12 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433877 a.u. The AB contribution to the correlation energy is: -0.3181516 a.u. The total correlation energy is -0.404926937694 a.u. Convergence information after 8 iterations: Largest element of residual vector : 0.23889564E-04. Largest element of DIIS residual : 0.18504716E-04. W(mnij) AB contribution = 0.0711975584 a.u. W(abef) AB contribution = 0.0785413018 a.u. W(mbej) AB contribution = -0.2060336163 a.u. After 9 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000680 0.0000127744 9 12 T2 AA 0.0000000002-0.0000004729 7 6 12 11 T2 AB 0.0000000002-0.0000034383 7 7 12 12 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433882 a.u. The AB contribution to the correlation energy is: -0.3181510 a.u. The total correlation energy is -0.404927417171 a.u. Convergence information after 9 iterations: Largest element of residual vector : 0.12774407E-04. Largest element of DIIS residual : 0.83898691E-05. W(mnij) AB contribution = 0.0711985831 a.u. W(abef) AB contribution = 0.0785424271 a.u. W(mbej) AB contribution = -0.2060368629 a.u. After 10 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000362 0.0000071263 9 12 T2 AA 0.0000000001 0.0000003639 8 6 12 11 T2 AB 0.0000000001-0.0000016192 7 7 12 12 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433881 a.u. The AB contribution to the correlation energy is: -0.3181513 a.u. The total correlation energy is -0.404927457139 a.u. Convergence information after 10 iterations: Largest element of residual vector : 0.71262797E-05. Largest element of DIIS residual : 0.28538165E-05. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 5 11 ] 0.01520 [ 7 20 ] 0.01034 [ 7 25 ]-0.00800 [ 6 17 ]-0.00760 [ 6 27 ] 0.00729 [ 7 16 ]-0.00729 [ 8 20 ] 0.00642 [ 9 11 ]-0.00615 [ 6 10 ] 0.00612 [ 8 14 ] 0.00585 [ 6 20 ] 0.00567 [ 3 10 ]-0.00514 [ 5 15 ] 0.00513 [ 4 12 ]-0.00497 [ 9 13 ] 0.00492 ----------------------------------------------------------------------------- Norm of T1AA vector ( 261 symmetry allowed elements): 0.0355091992. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 7 7 12 12]-0.05924 [ 6 6 12 12]-0.03866 [ 7 6 12 12]-0.03503 [ 6 7 12 12]-0.03503 [ 7 7 12 11] 0.03257 [ 7 7 11 12] 0.03257 [ 8 8 12 12]-0.03002 [ 8 8 15 15]-0.02438 [ 8 7 12 12]-0.02414 [ 7 8 12 12]-0.02414 [ 8 8 11 11]-0.02208 [ 7 7 11 11]-0.02199 [ 9 9 16 16]-0.02173 [ 8 7 11 12] 0.02034 [ 7 8 12 11] 0.02034 ----------------------------------------------------------------------------- Norm of T2AB vector ( 68121 symmetry allowed elements): 0.3135243085. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0711984647 a.u. W(abef) AB contribution = 0.0785422666 a.u. W(mbej) AB contribution = -0.2060364978 a.u. After 11 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000118 0.0000017461 9 12 T2 AA 0.0000000000 0.0000002204 8 6 12 11 T2 AB 0.0000000000-0.0000008980 7 7 12 12 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433881 a.u. The AB contribution to the correlation energy is: -0.3181514 a.u. The total correlation energy is -0.404927579437 a.u. Convergence information after 11 iterations: Largest element of residual vector : 0.17460771E-05. Largest element of DIIS residual : 0.80082574E-06. W(mnij) AB contribution = 0.0711985585 a.u. W(abef) AB contribution = 0.0785424680 a.u. W(mbej) AB contribution = -0.2060370947 a.u. After 12 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000035 0.0000005648 9 12 T2 AA 0.0000000000 0.0000000739 8 6 12 11 T2 AB 0.0000000000 0.0000001634 8 7 12 12 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433880 a.u. The AB contribution to the correlation energy is: -0.3181515 a.u. The total correlation energy is -0.404927550382 a.u. Convergence information after 12 iterations: Largest element of residual vector : 0.56476046E-06. Largest element of DIIS residual : -0.29222559E-06. W(mnij) AB contribution = 0.0711985168 a.u. W(abef) AB contribution = 0.0785424234 a.u. W(mbej) AB contribution = -0.2060369637 a.u. After 13 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000010-0.0000001292 7 10 T2 AA 0.0000000000 0.0000000210 9 7 16 12 T2 AB 0.0000000000-0.0000000941 8 8 11 11 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433880 a.u. The AB contribution to the correlation energy is: -0.3181515 a.u. The total correlation energy is -0.404927544720 a.u. Convergence information after 13 iterations: Largest element of residual vector : -0.12922102E-06. Largest element of DIIS residual : -0.83905041E-07. W(mnij) AB contribution = 0.0711984969 a.u. W(abef) AB contribution = 0.0785424014 a.u. W(mbej) AB contribution = -0.2060368888 a.u. After 14 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000005 0.0000000652 9 12 T2 AA 0.0000000000 0.0000000087 9 7 16 12 T2 AB 0.0000000000 0.0000000288 8 8 12 11 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433880 a.u. The AB contribution to the correlation energy is: -0.3181514 a.u. The total correlation energy is -0.404927539136 a.u. Convergence information after 14 iterations: Largest element of residual vector : 0.65243006E-07. Largest element of DIIS residual : 0.24572363E-07. W(mnij) AB contribution = 0.0711984879 a.u. W(abef) AB contribution = 0.0785423885 a.u. W(mbej) AB contribution = -0.2060368472 a.u. After 15 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000002 0.0000000214 9 12 T2 AA 0.0000000000-0.0000000016 7 5 12 10 T2 AB 0.0000000000-0.0000000081 8 8 11 11 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433880 a.u. The AB contribution to the correlation energy is: -0.3181514 a.u. The total correlation energy is -0.404927538535 a.u. Convergence information after 15 iterations: Largest element of residual vector : 0.21412533E-07. Largest element of DIIS residual : 0.16347272E-07. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 5 11 ] 0.01520 [ 7 20 ] 0.01034 [ 7 25 ]-0.00800 [ 6 17 ]-0.00760 [ 6 27 ] 0.00729 [ 7 16 ]-0.00729 [ 8 20 ] 0.00642 [ 9 11 ]-0.00615 [ 6 10 ] 0.00612 [ 8 14 ] 0.00585 [ 6 20 ] 0.00567 [ 3 10 ]-0.00514 [ 5 15 ] 0.00513 [ 4 12 ]-0.00497 [ 9 13 ] 0.00492 ----------------------------------------------------------------------------- Norm of T1AA vector ( 261 symmetry allowed elements): 0.0355090248. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 7 7 12 12]-0.05924 [ 6 6 12 12]-0.03866 [ 7 6 12 12]-0.03503 [ 6 7 12 12]-0.03503 [ 7 7 12 11] 0.03257 [ 7 7 11 12] 0.03257 [ 8 8 12 12]-0.03002 [ 8 8 15 15]-0.02438 [ 8 7 12 12]-0.02414 [ 7 8 12 12]-0.02414 [ 8 8 11 11]-0.02208 [ 7 7 11 11]-0.02199 [ 9 9 16 16]-0.02173 [ 8 7 11 12] 0.02034 [ 7 8 12 11] 0.02034 ----------------------------------------------------------------------------- Norm of T2AB vector ( 68121 symmetry allowed elements): 0.3135246406. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0711984876 a.u. W(abef) AB contribution = 0.0785423873 a.u. W(mbej) AB contribution = -0.2060368437 a.u. After 16 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000001 0.0000000095 9 12 T2 AA 0.0000000000-0.0000000008 8 7 12 11 T2 AB 0.0000000000-0.0000000030 7 7 12 12 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433881 a.u. The AB contribution to the correlation energy is: -0.3181514 a.u. The total correlation energy is -0.404927539533 a.u. Convergence information after 16 iterations: Largest element of residual vector : 0.94833810E-08. Largest element of DIIS residual : 0.67424527E-08. W(mnij) AB contribution = 0.0711984892 a.u. W(abef) AB contribution = 0.0785423893 a.u. W(mbej) AB contribution = -0.2060368497 a.u. After 17 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000062 9 12 T2 AA 0.0000000000-0.0000000004 8 6 15 12 T2 AB 0.0000000000-0.0000000015 7 7 12 12 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433881 a.u. The AB contribution to the correlation energy is: -0.3181514 a.u. The total correlation energy is -0.404927539897 a.u. Convergence information after 17 iterations: Largest element of residual vector : 0.62478140E-08. Largest element of DIIS residual : 0.38640648E-08. W(mnij) AB contribution = 0.0711984900 a.u. W(abef) AB contribution = 0.0785423902 a.u. W(mbej) AB contribution = -0.2060368527 a.u. After 18 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000023 9 12 T2 AA 0.0000000000-0.0000000001 9 8 16 12 T2 AB 0.0000000000-0.0000000012 7 7 12 12 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433881 a.u. The AB contribution to the correlation energy is: -0.3181514 a.u. The total correlation energy is -0.404927540371 a.u. Convergence information after 18 iterations: Largest element of residual vector : 0.23198895E-08. Largest element of DIIS residual : 0.14345395E-08. W(mnij) AB contribution = 0.0711984903 a.u. W(abef) AB contribution = 0.0785423906 a.u. W(mbej) AB contribution = -0.2060368541 a.u. After 19 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000013 9 12 T2 AA 0.0000000000 0.0000000000 9 8 16 12 T2 AB 0.0000000000-0.0000000003 7 7 12 12 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433881 a.u. The AB contribution to the correlation energy is: -0.3181514 a.u. The total correlation energy is -0.404927540451 a.u. Convergence information after 19 iterations: Largest element of residual vector : 0.12795761E-08. Largest element of DIIS residual : 0.70430461E-09. W(mnij) AB contribution = 0.0711984904 a.u. W(abef) AB contribution = 0.0785423907 a.u. W(mbej) AB contribution = -0.2060368543 a.u. After 20 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000005 9 12 T2 AA 0.0000000000 0.0000000000 9 7 16 12 T2 AB 0.0000000000 0.0000000001 8 8 12 12 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433881 a.u. The AB contribution to the correlation energy is: -0.3181514 a.u. The total correlation energy is -0.404927540482 a.u. Convergence information after 20 iterations: Largest element of residual vector : 0.46988782E-09. Largest element of DIIS residual : -0.32241976E-09. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 5 11 ] 0.01520 [ 7 20 ] 0.01034 [ 7 25 ]-0.00800 [ 6 17 ]-0.00760 [ 6 27 ] 0.00729 [ 7 16 ]-0.00729 [ 8 20 ] 0.00642 [ 9 11 ]-0.00615 [ 6 10 ] 0.00612 [ 8 14 ] 0.00585 [ 6 20 ] 0.00567 [ 3 10 ]-0.00514 [ 5 15 ] 0.00513 [ 4 12 ]-0.00497 [ 9 13 ] 0.00492 ----------------------------------------------------------------------------- Norm of T1AA vector ( 261 symmetry allowed elements): 0.0355090373. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 7 7 12 12]-0.05924 [ 6 6 12 12]-0.03866 [ 7 6 12 12]-0.03503 [ 6 7 12 12]-0.03503 [ 7 7 12 11] 0.03257 [ 7 7 11 12] 0.03257 [ 8 8 12 12]-0.03002 [ 8 8 15 15]-0.02438 [ 8 7 12 12]-0.02414 [ 7 8 12 12]-0.02414 [ 8 8 11 11]-0.02208 [ 7 7 11 11]-0.02199 [ 9 9 16 16]-0.02173 [ 8 7 11 12] 0.02034 [ 7 8 12 11] 0.02034 ----------------------------------------------------------------------------- Norm of T2AB vector ( 68121 symmetry allowed elements): 0.3135246479. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0711984903 a.u. W(abef) AB contribution = 0.0785423907 a.u. W(mbej) AB contribution = -0.2060368542 a.u. After 21 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000002 9 12 T2 AA 0.0000000000 0.0000000000 7 6 12 11 T2 AB 0.0000000000 0.0000000001 8 8 12 12 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433881 a.u. The AB contribution to the correlation energy is: -0.3181514 a.u. The total correlation energy is -0.404927540467 a.u. Convergence information after 21 iterations: Largest element of residual vector : 0.20058528E-09. Largest element of DIIS residual : -0.75446337E-10. W(mnij) AB contribution = 0.0711984903 a.u. W(abef) AB contribution = 0.0785423906 a.u. W(mbej) AB contribution = -0.2060368540 a.u. After 22 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000-0.0000000001 9 11 T2 AA 0.0000000000 0.0000000000 7 6 12 11 T2 AB 0.0000000000 0.0000000000 8 8 12 12 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433881 a.u. The AB contribution to the correlation energy is: -0.3181514 a.u. The total correlation energy is -0.404927540453 a.u. Convergence information after 22 iterations: Largest element of residual vector : -0.51783394E-10. Largest element of DIIS residual : -0.24022788E-10. Amplitude equations converged in 22iterations. The AA contribution to the correlation energy is: -0.0433881 a.u. The AB contribution to the correlation energy is: -0.3181514 a.u. The total correlation energy is -0.404927540448 a.u. The CC iterations have converged. Summary of iterative solution of CC equations ----------------------------------------------------------- Correlation Total Iteration Energy Energy ----------------------------------------------------------- 0 -0.391310295680 -151.174906027691 DIIS 1 -0.392899976483 -151.176495708493 DIIS 2 -0.402325056614 -151.185920788625 DIIS 3 -0.403575889907 -151.187171621917 DIIS 4 -0.404848228429 -151.188443960440 DIIS 5 -0.404916994534 -151.188512726544 DIIS 6 -0.404928774532 -151.188524506542 DIIS 7 -0.404926582525 -151.188522314535 DIIS 8 -0.404926937694 -151.188522669704 DIIS 9 -0.404927417171 -151.188523149181 DIIS 10 -0.404927457139 -151.188523189149 DIIS 11 -0.404927579437 -151.188523311448 DIIS 12 -0.404927550382 -151.188523282392 DIIS 13 -0.404927544720 -151.188523276730 DIIS 14 -0.404927539136 -151.188523271146 DIIS 15 -0.404927538535 -151.188523270546 DIIS 16 -0.404927539533 -151.188523271543 DIIS 17 -0.404927539897 -151.188523271907 DIIS 18 -0.404927540371 -151.188523272381 DIIS 19 -0.404927540451 -151.188523272461 DIIS 20 -0.404927540482 -151.188523272493 DIIS 21 -0.404927540467 -151.188523272478 DIIS 22 -0.404927540448 -151.188523272458 DIIS ----------------------------------------------------------- A miracle has come to pass. The CC iterations have converged. @CHECKOUT-I, Total execution time : 11.2200 seconds. in runit xvcc 0 GETMEM: Allocated 152 MB of memory in. there are 1 more gradients @CHECKOUT-I, Total execution time : 0.0000 seconds. in runit xsymcor 0 1 O 8 15.99491 2 O 8 15.99491 3 H 1 1.00783 4 H 1 1.00783 Rotational constants (in cm-1): 0.8513561897 0.8841090964 9.9898490966 Rotational constants (in MHz): 25523.0200502702 26504.9276281764 299488.1835282103 ******************************************************************************** The full molecular point group is C1 . The largest Abelian subgroup of the full molecular point group is C1 . The computational point group is C1 . ******************************************************************************** There are 38 basis functions. @GEOPT-W, Archive file not created for single-point calculation. in runit xjoda 0 One- and two-electron integrals over symmetry-adapted AOs are calculated. Spherical harmonics are used. Integrals less than 0.10E-13 are neglected. Nuclear repulsion energy : 36.7843366733 a.u. required memory for a1 array 4026408 words required memory for a2 array 2092120 words GETMEM: Allocated 30 MB of memory in. @MOLECU-I, One electron integrals required 0.02000 seconds. @TWOEL-I, 265159 integrals of symmetry type I I I I @TWOEL-I, Total number of 2-e integrals 265159. @MOLECU-I, Two electron integrals required 0.57000 seconds. @CHECKOUT-I, Total execution time : 0.6000 seconds. in runit xvmol 0 GETMEM: Allocated 152 MB of memory in. @CHECKOUT-I, Total execution time : 0.0000 seconds. in runit xvmol2ja 0 There are 38 functions in the AO basis. There are 1 irreducible representations. Irrep # of functions 1 38 Parameters for SCF calculation: SCF reference function: RHF Maximum number of iterations: 150 Full symmetry point group: C1 Computational point group: C1 Initial density matrix: MOREAD SCF convergence tolerance: 10**(-10) DIIS convergence acceleration: ON Latest start for DIIS: 8 DIIS order: 6 Memory information: 139837 words required. Fock matrices are constructed from AO integral file. GETMEM: Allocated 0 MB of memory in. Initialization and symmetry analysis required 0.000 seconds. @INITGES-I, Occupancies from core Hamiltonian: Alpha population by irrep: 9 Beta population by irrep: 9 -------------------------------------------------------------------- Iteration Total Energy Largest Density Difference -------------------------------------------------------------------- processed 265159 ao basis integrals from 442 buffers. 0 36.7843366733 0.0000000000D+00 processed 265159 ao basis integrals from 442 buffers. 1 -139.4529105667 0.7722123553D+01 largest error matrix element: 0.1335478580D+01 norm of error vector: 0.7744679214D+01 processed 265159 ao basis integrals from 442 buffers. 2 -142.7041461387 0.7355361678D+01 largest error matrix element: 0.1311006211D+01 norm of error vector: 0.6998220573D+01 processed 265159 ao basis integrals from 442 buffers. 3 -148.0066257300 0.7275947980D+01 largest error matrix element: -0.1224108619D+01 norm of error vector: 0.5087730612D+01 processed 265159 ao basis integrals from 442 buffers. 4 -147.7966480532 0.4843635914D+01 largest error matrix element: 0.9626594763D+00 norm of error vector: 0.4072944461D+01 processed 265159 ao basis integrals from 442 buffers. 5 -148.7972291005 0.4799640542D+01 largest error matrix element: 0.1211613570D+01 norm of error vector: 0.4357758019D+01 processed 265159 ao basis integrals from 442 buffers. 6 -147.2195000160 0.3022872658D+01 largest error matrix element: 0.1157026176D+01 norm of error vector: 0.4334033658D+01 processed 265159 ao basis integrals from 442 buffers. 7 -144.4591244875 0.4070440653D+01 largest error matrix element: 0.1424711296D+01 norm of error vector: 0.6321453957D+01 processed 265159 ao basis integrals from 442 buffers. 8 -136.6531980638 0.7431681824D+01 largest error matrix element: -0.1368901012D+01 norm of error vector: 0.7607075516D+01 processed 265159 ao basis integrals from 442 buffers. 9 -150.5270841709 0.7197895152D+01 largest error matrix element: 0.4311150290D+00 norm of error vector: 0.1488681411D+01 processed 265159 ao basis integrals from 442 buffers. 10 -150.7518301047 0.4302736868D+00 largest error matrix element: 0.1716326199D+00 norm of error vector: 0.4445504165D+00 processed 265159 ao basis integrals from 442 buffers. 11 -150.7812045360 0.2115078678D+00 largest error matrix element: 0.2876289005D-01 norm of error vector: 0.7851908700D-01 processed 265159 ao basis integrals from 442 buffers. 12 -150.7832205298 0.6078965908D-01 largest error matrix element: 0.1245645667D-01 norm of error vector: 0.4114811259D-01 processed 265159 ao basis integrals from 442 buffers. 13 -150.7835668758 0.2100145607D-01 largest error matrix element: 0.2369215100D-02 norm of error vector: 0.8004170655D-02 processed 265159 ao basis integrals from 442 buffers. 14 -150.7835940861 0.7380726935D-02 largest error matrix element: -0.3800438276D-03 norm of error vector: 0.1791615930D-02 processed 265159 ao basis integrals from 442 buffers. 15 -150.7835954364 0.1028435788D-02 largest error matrix element: -0.1558804072D-03 norm of error vector: 0.6883468498D-03 processed 265159 ao basis integrals from 442 buffers. 16 -150.7835956946 0.5865392696D-03 largest error matrix element: -0.4895184290D-04 norm of error vector: 0.2000851113D-03 processed 265159 ao basis integrals from 442 buffers. 17 -150.7835957173 0.1863856146D-03 largest error matrix element: 0.1765037262D-04 norm of error vector: 0.5728961315D-04 processed 265159 ao basis integrals from 442 buffers. 18 -150.7835957188 0.5003654927D-04 largest error matrix element: -0.7073820548D-05 norm of error vector: 0.2441709199D-04 processed 265159 ao basis integrals from 442 buffers. 19 -150.7835957190 0.2206326106D-04 largest error matrix element: 0.2393413138D-05 norm of error vector: 0.1137210868D-04 processed 265159 ao basis integrals from 442 buffers. 20 -150.7835957190 0.8373363452D-05 largest error matrix element: -0.8511634367D-06 norm of error vector: 0.3754432147D-05 processed 265159 ao basis integrals from 442 buffers. 21 -150.7835957191 0.3199328068D-05 largest error matrix element: 0.5018052048D-06 norm of error vector: 0.1908806980D-05 processed 265159 ao basis integrals from 442 buffers. 22 -150.7835957191 0.1701728456D-05 largest error matrix element: 0.1950769239D-06 norm of error vector: 0.6927529697D-06 processed 265159 ao basis integrals from 442 buffers. 23 -150.7835957191 0.7505242637D-06 largest error matrix element: 0.5602173327D-07 norm of error vector: 0.2130266690D-06 processed 265159 ao basis integrals from 442 buffers. 24 -150.7835957191 0.2400121721D-06 largest error matrix element: 0.1565525261D-07 norm of error vector: 0.7363807994D-07 processed 265159 ao basis integrals from 442 buffers. 25 -150.7835957191 0.6103068008D-07 largest error matrix element: -0.6482064424D-08 norm of error vector: 0.2809350760D-07 processed 265159 ao basis integrals from 442 buffers. 26 -150.7835957191 0.1721725829D-07 largest error matrix element: -0.2973775962D-08 norm of error vector: 0.1383885448D-07 processed 265159 ao basis integrals from 442 buffers. 27 -150.7835957191 0.8995333950D-08 largest error matrix element: 0.1523008077D-08 norm of error vector: 0.5908902296D-08 processed 265159 ao basis integrals from 442 buffers. 28 -150.7835957191 0.4838948631D-08 largest error matrix element: -0.6575664114D-09 norm of error vector: 0.2374020197D-08 processed 265159 ao basis integrals from 442 buffers. 29 -150.7835957191 0.2606705143D-08 largest error matrix element: 0.2202245256D-09 norm of error vector: 0.1069261561D-08 processed 265159 ao basis integrals from 442 buffers. 30 -150.7835957191 0.7474098701D-09 largest error matrix element: -0.9818944700D-10 norm of error vector: 0.4345008482D-09 processed 265159 ao basis integrals from 442 buffers. 31 -150.7835957191 0.3857389963D-09 largest error matrix element: -0.4777049142D-10 norm of error vector: 0.1778729505D-09 processed 265159 ao basis integrals from 442 buffers. 32 -150.7835957191 0.1825444240D-09 largest error matrix element: -0.1852151814D-10 norm of error vector: 0.6324290976D-10 SCF has converged. processed 265159 ao basis integrals from 442 buffers. E(SCF)= -150.7835957191 0.6935378660D-10 Eigenvector printing suppressed. @PUTMOS-I, Writing converged MOs to NEWMOS. @PUTMOS-I, Symmetry 1 Full 9 Partial 2 @PUTMOS-I, NEWMOS already exists and will be deleted. @PRJDEN-I, Analyzing reference function density. Trace of projected alpha density matrix = 1.000000000 Alpha part of wavefunction is symmetric. ORBITAL EIGENVALUES (ALPHA) (1H = 27.2116089 eV) MO # E(hartree) E(eV) FULLSYM COMPSYM ---- -------------------- -------------------- ------- --------- 1 1 -20.6243076740 -561.2205939851 A A (1) 2 2 -20.6240165391 -561.2126717362 A A (1) 3 3 -1.4678071624 -39.9413944235 A A (1) 4 4 -1.2066962713 -32.8361469800 A A (1) 5 5 -0.7036042981 -19.1462049713 A A (1) 6 6 -0.6994461619 -19.0330553940 A A (1) 7 7 -0.5989182638 -16.2975295509 A A (1) 8 8 -0.5120477341 -13.9336426722 A A (1) 9 9 -0.4749605189 -12.9244398781 A A (1) +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 10 10 0.1873835527 5.0990079487 A A (1) 11 11 0.1919301335 5.2227277273 A A (1) 12 12 0.3030016732 8.2451630232 A A (1) 13 13 0.8175389260 22.2465495046 A A (1) 14 14 0.8194831578 22.2994551806 A A (1) 15 15 1.1182881427 30.4304195628 A A (1) 16 16 1.1399135951 31.0188829138 A A (1) 17 17 1.1531968785 31.3803424267 A A (1) 18 18 1.2141526919 33.0390481810 A A (1) 19 19 1.2814068609 34.8691423227 A A (1) 20 20 1.3428038306 36.5398526510 A A (1) 21 21 1.4626348342 39.8006470514 A A (1) 22 22 1.5112245550 41.1228515301 A A (1) 23 23 1.6416430953 44.6717498409 A A (1) 24 24 1.6763438390 45.6160129059 A A (1) 25 25 1.9514039260 53.1008404130 A A (1) 26 26 2.0073831850 54.6241261170 A A (1) 27 27 2.4179711199 65.7968844148 A A (1) 28 28 2.4251033449 65.9909637319 A A (1) 29 29 2.7415503090 74.6019947506 A A (1) 30 30 2.7659087170 75.2648262222 A A (1) 31 31 2.8973350009 78.8411468595 A A (1) 32 32 3.2462810034 88.3365290007 A A (1) 33 33 3.2852275798 89.3963280056 A A (1) 34 34 3.4331016930 93.4202205387 A A (1) 35 35 3.5349317766 96.1911809453 A A (1) 36 36 3.8922444520 105.9142337199 A A (1) 37 37 3.9352339681 107.0840476186 A A (1) 38 38 4.2342748958 115.2214323831 A A (1) VSCF finished. @CHECKOUT-I, Total execution time : 0.5600 seconds. in runit xvscf 0 GETMEM: Allocated 152 MB of memory in. Full RHF integral transformation Transformation of IIII integrals : 1 pass through the AO integral file was required. 265159 AO integrals were read. 274911 MO integrals were written to HF2. Summary of active molecular orbitals: ------------------------------------------------------------------------ Index Eigenvalue Symmetry Index Eigenvalue Symmetry ------------------------------------------------------------------------ 1 -20.6243077 1 20 1.3428038 1 2 -20.6240165 1 21 1.4626348 1 3 -1.4678072 1 22 1.5112246 1 4 -1.2066963 1 23 1.6416431 1 5 -0.7036043 1 24 1.6763438 1 6 -0.6994462 1 25 1.9514039 1 7 -0.5989183 1 26 2.0073832 1 8 -0.5120477 1 27 2.4179711 1 9 -0.4749605 1 28 2.4251033 1 10 0.1873836 1 29 2.7415503 1 11 0.1919301 1 30 2.7659087 1 12 0.3030017 1 31 2.8973350 1 13 0.8175389 1 32 3.2462810 1 14 0.8194832 1 33 3.2852276 1 15 1.1182881 1 34 3.4331017 1 16 1.1399136 1 35 3.5349318 1 17 1.1531969 1 36 3.8922445 1 18 1.2141527 1 37 3.9352340 1 19 1.2814069 1 38 4.2342749 1 ------------------------------------------------------------------------ @CHECKOUT-I, Total execution time : 0.9500 seconds. in runit xvtran 0 GETMEM: Allocated 152 MB of memory in. Processing integrals for CCSD calculation. @GMOIAA-I, Processing MO integrals for spin case AA. @GMOIAA-I, Generation of integral list completed. TYPE NUMBER ---- -------- PPPP 94830 PPPH 113535 PPHH 34191 PHPH 19575 PHHH 11745 HHHH 1035 TOTAL 274911 compressed abcd list will be used compressed abcd list will be used @FORMT2-I, Second-order MBPT correlation energies: ---------------------------------------------- E(SCF) = -150.783595719054 a.u. E2(AA) = -0.050040279790 a.u. E2(AB) = -0.291229733369 a.u. E2(TOT) = -0.391310292950 a.u. Total MBPT(2) energy = -151.174906012004 a.u. ---------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 7 7 12 12]-0.04726 [ 6 6 12 12]-0.03410 [ 7 6 12 12]-0.02886 [ 6 7 12 12]-0.02886 [ 7 7 12 11] 0.02516 [ 7 7 11 12] 0.02516 [ 8 8 15 15]-0.02329 [ 9 9 16 16]-0.02119 [ 8 8 12 12]-0.02096 [ 8 7 15 12] 0.02074 [ 7 8 12 15] 0.02074 [ 9 7 16 12] 0.01876 [ 7 9 12 16] 0.01876 [ 9 6 16 12] 0.01767 [ 6 9 12 16] 0.01767 ----------------------------------------------------------------------------- Norm of T2AB vector ( 68121 symmetry allowed elements): 0.2794048718. ----------------------------------------------------------------------------- @CHECKOUT-I, Total execution time : 0.1100 seconds. in runit xintprc 0 GETMEM: Allocated 152 MB of memory in. CCSD energy will be calculated. Correlation energies computed from initial T amplitudes: Initial T amplitudes: Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 7 7 12 12]-0.04726 [ 6 6 12 12]-0.03410 [ 7 6 12 12]-0.02886 [ 6 7 12 12]-0.02886 [ 7 7 12 11] 0.02516 [ 7 7 11 12] 0.02516 [ 8 8 15 15]-0.02329 [ 9 9 16 16]-0.02119 [ 8 8 12 12]-0.02096 [ 8 7 15 12] 0.02074 [ 7 8 12 15] 0.02074 [ 9 7 16 12] 0.01876 [ 7 9 12 16] 0.01876 [ 9 6 16 12] 0.01767 [ 6 9 12 16] 0.01767 ----------------------------------------------------------------------------- Norm of T2AB vector ( 68121 symmetry allowed elements): 0.2794048718. ----------------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0500403 a.u. The AB contribution to the correlation energy is: -0.2912297 a.u. The total correlation energy is -0.391310292950 a.u. W(mnij) AB contribution = 0.0557051494 a.u. W(abef) AB contribution = 0.0618821187 a.u. W(mbej) AB contribution = -0.1462872310 a.u. After 1 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0001022820 0.0093853600 5 11 T2 AA 0.0000013367-0.0040753599 9 7 16 12 T2 AB 0.0000005413-0.0042151903 8 8 12 12 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0446869 a.u. The AB contribution to the correlation energy is: -0.3035262 a.u. The total correlation energy is -0.392899974327 a.u. Convergence information after 1 iterations: Largest element of residual vector : 0.93853600E-02. Largest element of DIIS residual : 0.93853600E-02. W(mnij) AB contribution = 0.0623277886 a.u. W(abef) AB contribution = 0.0685780030 a.u. W(mbej) AB contribution = -0.1748544762 a.u. After 2 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000160454 0.0016145815 5 11 T2 AA 0.0000001696-0.0003125804 6 3 13 12 T2 AB 0.0000002651-0.0049362892 7 7 12 12 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0442897 a.u. The AB contribution to the correlation energy is: -0.3137456 a.u. The total correlation energy is -0.402325054267 a.u. Convergence information after 2 iterations: Largest element of residual vector : -0.49362892E-02. Largest element of DIIS residual : -0.49824121E-02. W(mnij) AB contribution = 0.0683773485 a.u. W(abef) AB contribution = 0.0753486420 a.u. W(mbej) AB contribution = -0.1951688573 a.u. After 3 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000131012 0.0019462347 5 11 T2 AA 0.0000001397-0.0004775089 9 7 16 12 T2 AB 0.0000000851-0.0012723729 7 7 12 12 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0437026 a.u. The AB contribution to the correlation energy is: -0.3161708 a.u. The total correlation energy is -0.403575887607 a.u. Convergence information after 3 iterations: Largest element of residual vector : 0.19462347E-02. Largest element of DIIS residual : 0.13788156E-02. W(mnij) AB contribution = 0.0709069441 a.u. W(abef) AB contribution = 0.0781371466 a.u. W(mbej) AB contribution = -0.2047667292 a.u. After 4 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000030406 0.0004491542 5 11 T2 AA 0.0000000231 0.0000694276 8 6 12 11 T2 AB 0.0000000230-0.0003132084 8 7 12 12 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0434396 a.u. The AB contribution to the correlation energy is: -0.3179690 a.u. The total correlation energy is -0.404848226114 a.u. Convergence information after 4 iterations: Largest element of residual vector : 0.44915416E-03. Largest element of DIIS residual : -0.25055002E-03. W(mnij) AB contribution = 0.0711743127 a.u. W(abef) AB contribution = 0.0784938345 a.u. W(mbej) AB contribution = -0.2059062165 a.u. After 5 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000017750-0.0002523268 5 12 T2 AA 0.0000000055 0.0000256903 8 7 12 11 T2 AB 0.0000000060 0.0000903665 7 8 11 12 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433902 a.u. The AB contribution to the correlation energy is: -0.3181366 a.u. The total correlation energy is -0.404916992220 a.u. Convergence information after 5 iterations: Largest element of residual vector : -0.25232676E-03. Largest element of DIIS residual : -0.19692926E-03. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 5 11 ] 0.01502 [ 7 20 ] 0.01034 [ 7 25 ]-0.00800 [ 6 17 ]-0.00761 [ 7 16 ]-0.00729 [ 6 27 ] 0.00729 [ 8 20 ] 0.00642 [ 6 10 ] 0.00611 [ 9 11 ]-0.00584 [ 8 14 ] 0.00583 [ 6 20 ] 0.00567 [ 3 10 ]-0.00517 [ 5 15 ] 0.00510 [ 4 12 ]-0.00495 [ 7 30 ]-0.00489 ----------------------------------------------------------------------------- Norm of T1AA vector ( 261 symmetry allowed elements): 0.0353404569. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 7 7 12 12]-0.05924 [ 6 6 12 12]-0.03876 [ 7 6 12 12]-0.03506 [ 6 7 12 12]-0.03506 [ 7 7 12 11] 0.03257 [ 7 7 11 12] 0.03257 [ 8 8 12 12]-0.03001 [ 8 8 15 15]-0.02439 [ 8 7 12 12]-0.02408 [ 7 8 12 12]-0.02408 [ 8 8 11 11]-0.02207 [ 7 7 11 11]-0.02199 [ 9 9 16 16]-0.02173 [ 8 7 11 12] 0.02029 [ 7 8 12 11] 0.02029 ----------------------------------------------------------------------------- Norm of T2AB vector ( 68121 symmetry allowed elements): 0.3135668953. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0712203445 a.u. W(abef) AB contribution = 0.0785637251 a.u. W(mbej) AB contribution = -0.2061142556 a.u. After 6 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000006556-0.0000945515 5 12 T2 AA 0.0000000022-0.0000071513 7 6 12 11 T2 AB 0.0000000023 0.0000358007 6 6 12 12 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433829 a.u. The AB contribution to the correlation energy is: -0.3181630 a.u. The total correlation energy is -0.404928772218 a.u. Convergence information after 6 iterations: Largest element of residual vector : -0.94551461E-04. Largest element of DIIS residual : -0.56152617E-04. W(mnij) AB contribution = 0.0711973500 a.u. W(abef) AB contribution = 0.0785417946 a.u. W(mbej) AB contribution = -0.2060390841 a.u. After 7 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000003129-0.0000486460 9 11 T2 AA 0.0000000011-0.0000045075 7 6 12 11 T2 AB 0.0000000008 0.0000126750 6 6 12 12 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433867 a.u. The AB contribution to the correlation energy is: -0.3181531 a.u. The total correlation energy is -0.404926580211 a.u. Convergence information after 7 iterations: Largest element of residual vector : -0.48646048E-04. Largest element of DIIS residual : 0.30490657E-04. W(mnij) AB contribution = 0.0711994670 a.u. W(abef) AB contribution = 0.0785441415 a.u. W(mbej) AB contribution = -0.2060420720 a.u. After 8 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000001260 0.0000238896 9 12 T2 AA 0.0000000004-0.0000018101 7 6 12 11 T2 AB 0.0000000003 0.0000047422 7 6 12 12 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433877 a.u. The AB contribution to the correlation energy is: -0.3181516 a.u. The total correlation energy is -0.404926935380 a.u. Convergence information after 8 iterations: Largest element of residual vector : 0.23889562E-04. Largest element of DIIS residual : 0.18504719E-04. W(mnij) AB contribution = 0.0711975579 a.u. W(abef) AB contribution = 0.0785413011 a.u. W(mbej) AB contribution = -0.2060336151 a.u. After 9 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000680 0.0000127744 9 12 T2 AA 0.0000000002-0.0000004729 7 6 12 11 T2 AB 0.0000000002-0.0000034383 7 7 12 12 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433882 a.u. The AB contribution to the correlation energy is: -0.3181510 a.u. The total correlation energy is -0.404927414856 a.u. Convergence information after 9 iterations: Largest element of residual vector : 0.12774404E-04. Largest element of DIIS residual : 0.83898665E-05. W(mnij) AB contribution = 0.0711985826 a.u. W(abef) AB contribution = 0.0785424264 a.u. W(mbej) AB contribution = -0.2060368617 a.u. After 10 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000362 0.0000071263 9 12 T2 AA 0.0000000001 0.0000003639 8 6 12 11 T2 AB 0.0000000001-0.0000016192 7 7 12 12 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433881 a.u. The AB contribution to the correlation energy is: -0.3181513 a.u. The total correlation energy is -0.404927454825 a.u. Convergence information after 10 iterations: Largest element of residual vector : 0.71262796E-05. Largest element of DIIS residual : 0.28538188E-05. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 5 11 ] 0.01520 [ 7 20 ] 0.01034 [ 7 25 ]-0.00800 [ 6 17 ]-0.00760 [ 7 16 ]-0.00729 [ 6 27 ] 0.00729 [ 8 20 ] 0.00642 [ 9 11 ]-0.00615 [ 6 10 ] 0.00612 [ 8 14 ] 0.00584 [ 6 20 ] 0.00567 [ 3 10 ]-0.00514 [ 5 15 ] 0.00513 [ 4 12 ]-0.00497 [ 9 13 ] 0.00491 ----------------------------------------------------------------------------- Norm of T1AA vector ( 261 symmetry allowed elements): 0.0355091994. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 7 7 12 12]-0.05924 [ 6 6 12 12]-0.03866 [ 7 6 12 12]-0.03503 [ 6 7 12 12]-0.03503 [ 7 7 12 11] 0.03257 [ 7 7 11 12] 0.03257 [ 8 8 12 12]-0.03002 [ 8 8 15 15]-0.02438 [ 8 7 12 12]-0.02414 [ 7 8 12 12]-0.02414 [ 8 8 11 11]-0.02208 [ 7 7 11 11]-0.02199 [ 9 9 16 16]-0.02173 [ 8 7 11 12] 0.02034 [ 7 8 12 11] 0.02034 ----------------------------------------------------------------------------- Norm of T2AB vector ( 68121 symmetry allowed elements): 0.3135243074. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0711984642 a.u. W(abef) AB contribution = 0.0785422659 a.u. W(mbej) AB contribution = -0.2060364966 a.u. After 11 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000118 0.0000017461 9 12 T2 AA 0.0000000000 0.0000002204 8 6 12 11 T2 AB 0.0000000000-0.0000008980 7 7 12 12 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433881 a.u. The AB contribution to the correlation energy is: -0.3181514 a.u. The total correlation energy is -0.404927577123 a.u. Convergence information after 11 iterations: Largest element of residual vector : 0.17460782E-05. Largest element of DIIS residual : 0.80080798E-06. W(mnij) AB contribution = 0.0711985580 a.u. W(abef) AB contribution = 0.0785424673 a.u. W(mbej) AB contribution = -0.2060370936 a.u. After 12 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000035 0.0000005648 9 12 T2 AA 0.0000000000 0.0000000739 8 6 12 11 T2 AB 0.0000000000 0.0000001634 8 7 12 12 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433880 a.u. The AB contribution to the correlation energy is: -0.3181515 a.u. The total correlation energy is -0.404927548068 a.u. Convergence information after 12 iterations: Largest element of residual vector : 0.56476124E-06. Largest element of DIIS residual : -0.29222039E-06. W(mnij) AB contribution = 0.0711985163 a.u. W(abef) AB contribution = 0.0785424228 a.u. W(mbej) AB contribution = -0.2060369625 a.u. After 13 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000010-0.0000001292 7 10 T2 AA 0.0000000000 0.0000000210 9 7 16 12 T2 AB 0.0000000000-0.0000000941 8 8 11 11 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433880 a.u. The AB contribution to the correlation energy is: -0.3181515 a.u. The total correlation energy is -0.404927542406 a.u. Convergence information after 13 iterations: Largest element of residual vector : -0.12922004E-06. Largest element of DIIS residual : -0.83903418E-07. W(mnij) AB contribution = 0.0711984964 a.u. W(abef) AB contribution = 0.0785424007 a.u. W(mbej) AB contribution = -0.2060368877 a.u. After 14 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000005 0.0000000652 9 12 T2 AA 0.0000000000 0.0000000087 9 7 16 12 T2 AB 0.0000000000 0.0000000288 8 8 12 11 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433880 a.u. The AB contribution to the correlation energy is: -0.3181514 a.u. The total correlation energy is -0.404927536822 a.u. Convergence information after 14 iterations: Largest element of residual vector : 0.65243308E-07. Largest element of DIIS residual : 0.24571945E-07. W(mnij) AB contribution = 0.0711984874 a.u. W(abef) AB contribution = 0.0785423878 a.u. W(mbej) AB contribution = -0.2060368461 a.u. After 15 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000002 0.0000000214 9 12 T2 AA 0.0000000000-0.0000000016 7 5 12 10 T2 AB 0.0000000000-0.0000000081 8 8 11 11 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433880 a.u. The AB contribution to the correlation energy is: -0.3181514 a.u. The total correlation energy is -0.404927536221 a.u. Convergence information after 15 iterations: Largest element of residual vector : 0.21412677E-07. Largest element of DIIS residual : 0.16347365E-07. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 5 11 ] 0.01520 [ 7 20 ] 0.01034 [ 7 25 ]-0.00800 [ 6 17 ]-0.00760 [ 7 16 ]-0.00729 [ 6 27 ] 0.00729 [ 8 20 ] 0.00642 [ 9 11 ]-0.00615 [ 6 10 ] 0.00612 [ 8 14 ] 0.00584 [ 6 20 ] 0.00567 [ 3 10 ]-0.00514 [ 5 15 ] 0.00513 [ 4 12 ]-0.00497 [ 9 13 ] 0.00491 ----------------------------------------------------------------------------- Norm of T1AA vector ( 261 symmetry allowed elements): 0.0355090250. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 7 7 12 12]-0.05924 [ 6 6 12 12]-0.03866 [ 7 6 12 12]-0.03503 [ 6 7 12 12]-0.03503 [ 7 7 12 11] 0.03257 [ 7 7 11 12] 0.03257 [ 8 8 12 12]-0.03002 [ 8 8 15 15]-0.02438 [ 8 7 12 12]-0.02414 [ 7 8 12 12]-0.02414 [ 8 8 11 11]-0.02208 [ 7 7 11 11]-0.02199 [ 9 9 16 16]-0.02173 [ 8 7 11 12] 0.02034 [ 7 8 12 11] 0.02034 ----------------------------------------------------------------------------- Norm of T2AB vector ( 68121 symmetry allowed elements): 0.3135246395. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0711984871 a.u. W(abef) AB contribution = 0.0785423866 a.u. W(mbej) AB contribution = -0.2060368425 a.u. After 16 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000001 0.0000000095 9 12 T2 AA 0.0000000000-0.0000000008 8 7 12 11 T2 AB 0.0000000000-0.0000000030 7 7 12 12 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433881 a.u. The AB contribution to the correlation energy is: -0.3181514 a.u. The total correlation energy is -0.404927537219 a.u. Convergence information after 16 iterations: Largest element of residual vector : 0.94834192E-08. Largest element of DIIS residual : 0.67424550E-08. W(mnij) AB contribution = 0.0711984887 a.u. W(abef) AB contribution = 0.0785423886 a.u. W(mbej) AB contribution = -0.2060368485 a.u. After 17 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000062 9 12 T2 AA 0.0000000000-0.0000000004 8 6 15 12 T2 AB 0.0000000000-0.0000000015 7 7 12 12 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433880 a.u. The AB contribution to the correlation energy is: -0.3181514 a.u. The total correlation energy is -0.404927537583 a.u. Convergence information after 17 iterations: Largest element of residual vector : 0.62478391E-08. Largest element of DIIS residual : 0.38640515E-08. W(mnij) AB contribution = 0.0711984895 a.u. W(abef) AB contribution = 0.0785423895 a.u. W(mbej) AB contribution = -0.2060368515 a.u. After 18 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000023 9 12 T2 AA 0.0000000000-0.0000000001 9 8 16 12 T2 AB 0.0000000000-0.0000000012 7 7 12 12 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433880 a.u. The AB contribution to the correlation energy is: -0.3181514 a.u. The total correlation energy is -0.404927538057 a.u. Convergence information after 18 iterations: Largest element of residual vector : 0.23198697E-08. Largest element of DIIS residual : 0.14345032E-08. W(mnij) AB contribution = 0.0711984898 a.u. W(abef) AB contribution = 0.0785423900 a.u. W(mbej) AB contribution = -0.2060368530 a.u. After 19 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000013 9 12 T2 AA 0.0000000000 0.0000000000 9 8 16 12 T2 AB 0.0000000000-0.0000000003 7 7 12 12 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433880 a.u. The AB contribution to the correlation energy is: -0.3181514 a.u. The total correlation energy is -0.404927538137 a.u. Convergence information after 19 iterations: Largest element of residual vector : 0.12795580E-08. Largest element of DIIS residual : 0.70428585E-09. W(mnij) AB contribution = 0.0711984899 a.u. W(abef) AB contribution = 0.0785423901 a.u. W(mbej) AB contribution = -0.2060368532 a.u. After 20 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000005 9 12 T2 AA 0.0000000000 0.0000000000 9 7 16 12 T2 AB 0.0000000000 0.0000000001 8 8 12 12 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433880 a.u. The AB contribution to the correlation energy is: -0.3181514 a.u. The total correlation energy is -0.404927538169 a.u. Convergence information after 20 iterations: Largest element of residual vector : 0.46987393E-09. Largest element of DIIS residual : -0.32240908E-09. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 5 11 ] 0.01520 [ 7 20 ] 0.01034 [ 7 25 ]-0.00800 [ 6 17 ]-0.00760 [ 7 16 ]-0.00729 [ 6 27 ] 0.00729 [ 8 20 ] 0.00642 [ 9 11 ]-0.00615 [ 6 10 ] 0.00612 [ 8 14 ] 0.00584 [ 6 20 ] 0.00567 [ 3 10 ]-0.00514 [ 5 15 ] 0.00513 [ 4 12 ]-0.00497 [ 9 13 ] 0.00491 ----------------------------------------------------------------------------- Norm of T1AA vector ( 261 symmetry allowed elements): 0.0355090375. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 7 7 12 12]-0.05924 [ 6 6 12 12]-0.03866 [ 7 6 12 12]-0.03503 [ 6 7 12 12]-0.03503 [ 7 7 12 11] 0.03257 [ 7 7 11 12] 0.03257 [ 8 8 12 12]-0.03002 [ 8 8 15 15]-0.02438 [ 8 7 12 12]-0.02414 [ 7 8 12 12]-0.02414 [ 8 8 11 11]-0.02208 [ 7 7 11 11]-0.02199 [ 9 9 16 16]-0.02173 [ 8 7 11 12] 0.02034 [ 7 8 12 11] 0.02034 ----------------------------------------------------------------------------- Norm of T2AB vector ( 68121 symmetry allowed elements): 0.3135246468. ----------------------------------------------------------------------------- W(mnij) AB contribution = 0.0711984898 a.u. W(abef) AB contribution = 0.0785423900 a.u. W(mbej) AB contribution = -0.2060368530 a.u. After 21 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000002 9 12 T2 AA 0.0000000000 0.0000000000 7 6 12 11 T2 AB 0.0000000000 0.0000000001 8 8 12 12 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433880 a.u. The AB contribution to the correlation energy is: -0.3181514 a.u. The total correlation energy is -0.404927538153 a.u. Convergence information after 21 iterations: Largest element of residual vector : 0.20058075E-09. Largest element of DIIS residual : -0.75442043E-10. W(mnij) AB contribution = 0.0711984898 a.u. W(abef) AB contribution = 0.0785423900 a.u. W(mbej) AB contribution = -0.2060368529 a.u. After 22 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000-0.0000000001 9 11 T2 AA 0.0000000000 0.0000000000 7 6 12 11 T2 AB 0.0000000000 0.0000000000 8 8 12 12 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0433880 a.u. The AB contribution to the correlation energy is: -0.3181514 a.u. The total correlation energy is -0.404927538140 a.u. Convergence information after 22 iterations: Largest element of residual vector : -0.51781170E-10. Largest element of DIIS residual : -0.24021165E-10. Amplitude equations converged in 22iterations. The AA contribution to the correlation energy is: -0.0433880 a.u. The AB contribution to the correlation energy is: -0.3181514 a.u. The total correlation energy is -0.404927538134 a.u. The CC iterations have converged. Summary of iterative solution of CC equations ----------------------------------------------------------- Correlation Total Iteration Energy Energy ----------------------------------------------------------- 0 -0.391310292950 -151.174906012004 DIIS 1 -0.392899974327 -151.176495693381 DIIS 2 -0.402325054267 -151.185920773321 DIIS 3 -0.403575887607 -151.187171606661 DIIS 4 -0.404848226114 -151.188443945167 DIIS 5 -0.404916992220 -151.188512711274 DIIS 6 -0.404928772218 -151.188524491272 DIIS 7 -0.404926580211 -151.188522299264 DIIS 8 -0.404926935380 -151.188522654434 DIIS 9 -0.404927414856 -151.188523133910 DIIS 10 -0.404927454825 -151.188523173878 DIIS 11 -0.404927577123 -151.188523296177 DIIS 12 -0.404927548068 -151.188523267121 DIIS 13 -0.404927542406 -151.188523261460 DIIS 14 -0.404927536822 -151.188523255876 DIIS 15 -0.404927536221 -151.188523255275 DIIS 16 -0.404927537219 -151.188523256273 DIIS 17 -0.404927537583 -151.188523256637 DIIS 18 -0.404927538057 -151.188523257111 DIIS 19 -0.404927538137 -151.188523257191 DIIS 20 -0.404927538169 -151.188523257222 DIIS 21 -0.404927538153 -151.188523257207 DIIS 22 -0.404927538134 -151.188523257188 DIIS ----------------------------------------------------------- A miracle has come to pass. The CC iterations have converged. @CHECKOUT-I, Total execution time : 11.2100 seconds. in runit xvcc 0 GETMEM: Allocated 152 MB of memory in. there are 0 more gradients Vibrational frequencies (cm-1) : 1 351.02280 2 922.52441 3 1462.48685 4 3816.43674 Vibrational frequencies (cm-1) : 1 1328.78041 2 3814.22501 @CHECKOUT-I, Total execution time : 0.0000 seconds. in runit xsymcor 0 1 O 8 15.99491 2 O 8 15.99491 3 H 1 1.00783 4 H 1 1.00783 Rotational constants (in cm-1): 0.8513561975 0.8841090913 9.9898495110 Rotational constants (in MHz): 25523.0202833615 26504.9274741200 299488.1959528600 ******************************************************************************** The full molecular point group is C2 . The largest Abelian subgroup of the full molecular point group is C2 . The computational point group is C2 . ******************************************************************************** @GEOPT-W, Archive file not created for single-point calculation. Used masses (in AMU) in vibrational analysis: 15.994914630 15.994914630 1.007825035 1.007825035 Normal Coordinate Analysis ---------------------------------------------------------------- Irreducible Harmonic Infrared Type Representation Frequency Intensity ---------------------------------------------------------------- (cm-1) (km/mol) ---------------------------------------------------------------- ---- 0.0000i 0.0000 --------- ---- 0.0000i 0.0000 --------- ---- 0.0000 0.0000 --------- ---- 0.0000 0.0000 --------- ---- 0.0000 0.0000 --------- ---- 0.0000 0.0000 --------- A 351.0228 0.0000 VIBRATION A 922.5244 0.0000 VIBRATION B 1328.7804 0.0000 VIBRATION A 1462.4869 0.0000 VIBRATION B 3814.2250 0.0000 VIBRATION A 3816.4367 0.0000 VIBRATION ---------------------------------------------------------------- Normal Coordinates A A B 351.02 922.52 1328.78 VIBRATION VIBRATION VIBRATION X Y Z X Y Z X Y Z O 0.042 0.1190 0.1457 0.7017 0.0597 -0.0154 0.1655 0.0331 -0.1302 O -0.042-0.1190 0.1457 -0.7017 -0.0597 -0.0154 0.1655 0.0331 0.1302 H 0.007-0.3550 -0.5803 0.0007 -0.0022 0.0613 -0.6595 -0.1319 0.0469 H -0.007 0.3550 -0.5803 -0.0007 0.0022 0.0613 -0.6595 -0.1319 -0.0469 A B A 1462.49 3814.23 3816.44 VIBRATION VIBRATION VIBRATION X Y Z X Y Z X Y Z O 0.022-0.1950 0.0183 0.0386 -0.1420 0.0907 0.0470 -0.1449 0.0886 O -0.022 0.1950 0.0183 0.0386 -0.1420 -0.0907 -0.0470 0.1449 0.0886 H 0.670 0.0781 -0.0730 -0.1537 0.5657 -0.3556 -0.1506 0.5672 -0.3529 H -0.670-0.0781 -0.0730 -0.1537 0.5657 0.3556 0.1506 -0.5672 -0.3529 Normal modes in internal coordinates --------------------------------------------------------------------------- 0.000 0.000 0.000 0.000 0.000 --------------------------------------------------------------------------- R1 0.000000 0.000000 0.000000 0.000000 0.000000 R2 0.000000 0.000000 0.000000 0.000000 0.000000 A 0.000000 0.000000 0.000000 0.000000 0.000000 R2 0.000000 0.000000 0.000000 0.000000 0.000000 A 0.000000 0.000000 0.000000 0.000000 0.000000 D 0.000000 0.000000 0.000000 0.000000 0.000000 --------------------------------------------------------------------------- 0.000 351.023 922.524 1328.780 1462.487 --------------------------------------------------------------------------- R1 0.000000 0.032516 0.918968 0.000000 0.005715 R2 0.000000 -0.004365 0.016842 -0.015265 0.021257 A 0.000000 -0.046061 -0.255527 -0.706942 0.706057 R2 0.000000 -0.004365 0.016842 0.015265 0.021257 A 0.000000 -0.046061 -0.255527 0.706942 0.706057 D 0.000000 0.997327 -0.156020 0.000000 0.045054 --------------------------------------------------------------------------- 3814.225 3816.437 --------------------------------------------------------------------------- R1 0.000000 0.016866 R2 -0.706987 -0.706442 A 0.013011 0.027606 R2 0.706987 -0.706442 A -0.013011 0.027606 D 0.000000 -0.008426 --------------------------------------------------------------------------- ---------------------------------------------------------------- Dipole Moment Function (Normal Coordinate Basis) ---------------------------------------------------------------- Mode Symmetry d(Mu(x))/dQ d(Mu(y))/dQ d(Mu(z))/dQ ---------------------------------------------------------------- Q7 A 0.000000 0.000000 0.000000 Q8 A 0.000000 0.000000 0.000000 Q9 B 0.000000 0.000000 0.000000 Q10 A 0.000000 0.000000 0.000000 Q11 B 0.000000 0.000000 0.000000 Q12 A 0.000000 0.000000 0.000000 ---------------------------------------------------------------- --------------------------------------------------------------------------- Quartic centrifugal distortion parameters CM-1 MHz --------------------------------------------------------------------------- 1 1 1 1 -0.1491922349E-02 -44.7267068193 1 1 1 2 0.1224132139E-03 3.6698558292 1 1 1 3 0.0000000000E+00 0.0000000000 1 1 2 1 0.1224132139E-03 3.6698558292 1 1 2 2 -0.2329961600E-04 -0.6985049150 1 1 2 3 0.0000000000E+00 0.0000000000 1 1 3 1 0.0000000000E+00 0.0000000000 1 1 3 2 0.0000000000E+00 0.0000000000 1 1 3 3 -0.2479860532E-04 -0.7434434843 1 2 1 1 0.1224132139E-03 3.6698558292 1 2 1 2 -0.4372485826E-04 -1.3108382734 1 2 1 3 0.0000000000E+00 0.0000000000 1 2 2 1 -0.4372485826E-04 -1.3108382734 1 2 2 2 0.6606204559E-05 0.1980490303 1 2 2 3 0.0000000000E+00 0.0000000000 1 2 3 1 0.0000000000E+00 0.0000000000 1 2 3 2 0.0000000000E+00 0.0000000000 1 2 3 3 0.6952136055E-05 0.2084197956 1 3 1 1 0.0000000000E+00 0.0000000000 1 3 1 2 0.0000000000E+00 0.0000000000 1 3 1 3 -0.1726411642E-04 -0.5175651897 1 3 2 1 0.0000000000E+00 0.0000000000 1 3 2 2 0.0000000000E+00 0.0000000000 1 3 2 3 -0.2666831462E-06 -0.0079949596 1 3 3 1 -0.1726411642E-04 -0.5175651897 1 3 3 2 -0.2666831462E-06 -0.0079949596 1 3 3 3 0.0000000000E+00 0.0000000000 2 1 1 1 0.1224132139E-03 3.6698558292 2 1 1 2 -0.4372485826E-04 -1.3108382734 2 1 1 3 0.0000000000E+00 0.0000000000 2 1 2 1 -0.4372485826E-04 -1.3108382734 2 1 2 2 0.6606204559E-05 0.1980490303 2 1 2 3 0.0000000000E+00 0.0000000000 2 1 3 1 0.0000000000E+00 0.0000000000 2 1 3 2 0.0000000000E+00 0.0000000000 2 1 3 3 0.6952136055E-05 0.2084197956 2 2 1 1 -0.2329961600E-04 -0.6985049150 2 2 1 2 0.6606204559E-05 0.1980490303 2 2 1 3 0.0000000000E+00 0.0000000000 2 2 2 1 0.6606204559E-05 0.1980490303 2 2 2 2 -0.1258733225E-04 -0.3773587274 2 2 2 3 0.0000000000E+00 0.0000000000 2 2 3 1 0.0000000000E+00 0.0000000000 2 2 3 2 0.0000000000E+00 0.0000000000 2 2 3 3 -0.9909817642E-05 -0.2970888589 2 3 1 1 0.0000000000E+00 0.0000000000 2 3 1 2 0.0000000000E+00 0.0000000000 2 3 1 3 -0.2666831462E-06 -0.0079949596 2 3 2 1 0.0000000000E+00 0.0000000000 2 3 2 2 0.0000000000E+00 0.0000000000 2 3 2 3 -0.1736665122E-07 -0.0005206391 2 3 3 1 -0.2666831462E-06 -0.0079949596 2 3 3 2 -0.1736665122E-07 -0.0005206391 2 3 3 3 0.0000000000E+00 0.0000000000 3 1 1 1 0.0000000000E+00 0.0000000000 3 1 1 2 0.0000000000E+00 0.0000000000 3 1 1 3 -0.1726411642E-04 -0.5175651897 3 1 2 1 0.0000000000E+00 0.0000000000 3 1 2 2 0.0000000000E+00 0.0000000000 3 1 2 3 -0.2666831462E-06 -0.0079949596 3 1 3 1 -0.1726411642E-04 -0.5175651897 3 1 3 2 -0.2666831462E-06 -0.0079949596 3 1 3 3 0.0000000000E+00 0.0000000000 3 2 1 1 0.0000000000E+00 0.0000000000 3 2 1 2 0.0000000000E+00 0.0000000000 3 2 1 3 -0.2666831462E-06 -0.0079949596 3 2 2 1 0.0000000000E+00 0.0000000000 3 2 2 2 0.0000000000E+00 0.0000000000 3 2 2 3 -0.1736665122E-07 -0.0005206391 3 2 3 1 -0.2666831462E-06 -0.0079949596 3 2 3 2 -0.1736665122E-07 -0.0005206391 3 2 3 3 0.0000000000E+00 0.0000000000 3 3 1 1 -0.2479860532E-04 -0.7434434843 3 3 1 2 0.6952136055E-05 0.2084197956 3 3 1 3 0.0000000000E+00 0.0000000000 3 3 2 1 0.6952136055E-05 0.2084197956 3 3 2 2 -0.9909817642E-05 -0.2970888589 3 3 2 3 0.0000000000E+00 0.0000000000 3 3 3 1 0.0000000000E+00 0.0000000000 3 3 3 2 0.0000000000E+00 0.0000000000 3 3 3 3 -0.1308128791E-04 -0.3921671457 --------------------------------------------------------------------------- ------------------------------------------------------------ Parameter (MHz) (CM-1) ------------------------------------------------------------ R6 -.270727E-02 -.903050E-07 R5 -.968132E-01 -.322934E-05 SI 0.556467E+03 A-reduced centrifugal distortion parameters DJ 0.907762E-01 0.302797E-05 DK 0.999776E+01 0.333490E-03 DJK 0.109314E+01 0.364631E-04 DELJ 0.961907E-01 0.320858E-05 DELK 0.100248E+02 0.334393E-03 DELJK 0.106065E+01 0.000000E+00 delJ -.925526E-03 0.000000E+00 delK 0.621966E+01 0.000000E+00 S-reduced centrifugal distortion parameters DJ 0.906022E-01 0.302216E-05 DK 0.999689E+01 0.333460E-03 DJK 0.109418E+01 0.364979E-04 D1 0.925526E-03 0.308722E-07 D2 -.279426E-02 -.932066E-07 ------------------------------------------------------------ Centrifugal corrections for various types of rotational constants (MHz) ... Bx''-Bx 1.0628763208 By''-By 1.1567924958 Bz''-Bz 0.9360049403 Bx''-Bx' 0.1490650686 By''-By' 0.8892869318 Bz''-Bz' 1.6600907309 Bx'-Bx 0.9138112522 By'-By 0.2675055640 Bz'-Bz -0.7240857907 BxSR-Bx 0.8984374943 BySR-By -0.1092662447 BzSR-Bz -0.3263516957 BxSR-Bx'' -0.1644388264 BySR-By'' -1.2660587405 BzSR-Bz'' -1.2623566360 BxSR-Bx' 0.0153737579 BySR-By' -0.3767718087 BzSR-Bz' 0.3977340950 Vibrational frequencies after rotational projection of Cartesian force constants: 1 0.0000i 2 0.0000i 3 0.0000i 4 0.0000i 5 0.0000 6 0.0000 7 351.0228 8 922.5244 9 1328.7804 10 1462.4869 11 3814.2250 12 3816.4367 Zero-point vibrational energy: 16.7195 kcal/mol 0.0000 kJ/mol.