Thu Apr 3 09:41:57 CEST 2008 in shell rm -f FILES 0 ************************************************************************* 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 Institut fuer Physikalische Chemie University of Texas at Austin Universitaet Mainz Austin, TX 48792, USA D-55099 Mainz, Germany Mainz-Austin-Budapest-Version 2007 tcque01.chemie.uni-mainz.de Thu Apr 3 09:41:57 CEST 2008 integer*4 version is running ------------------------------------------------------------------- Input from ZMAT file ------------------------------------------------------------------- mrcc debug F F 1 R R=3.0 *ACES2(CALC=CCSD,BASIS=PVDZ SCF_CONV=12,CC_CONV=12 CC_PROG=ECC UNITS=BOHR MRCC=MK) %mrccinput 1 3 5 3 ------------------------------------------------------------------- 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- 12 *** SCF_CONV ISCFCV 10D- 12 *** 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 100000000 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 NO [ 0] *** EVAL_HESS IRECAL 0 # of cyc. INTEGRALS INTTYP VMOL [ 1] *** FD_STEPSIZE IDISFD 0 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 BOHR [ 1] *** FD_USEGROUP IFDGRP FULL [ 0] *** FD_PROJECT IFDPRJ ON [ 0] *** FD_CALTYPE IFDCAL GRADONLY [ 0] *** 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- 7 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 ECC [ 1] *** 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 ABELIAN [ 0] *** ANH_ALGORIT IANALG STANDARD [ 0] *** EOM_NONIT EOMNON OFF [ 0] *** VIB_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 *** INPUT_MRCC IMRCC ON [ 1] *** GIAO IGIAO OFF [ 1] *** EOM_NSING IEOMSI 10D- 0 *** EOM_NTRIP IEOMTR 10D- 0 *** EOM_NSTATES IMRCCD DAVIDSON [ 0] *** DIAG_MRCC IEOMST 10D- 0 *** NEWNORM INEWNO OFF [ 0] *** TESTSUITE ITESTS OFF [ 0] *** BUFFERSIZE IBUFFS 600 *** SPINORBIT ISOCAL OFF [ 0] *** DCT IDCT OFF [ 0] *** PARALLEL IPARAL ON [ 1] *** PARA_PRINT IPPRIN 0 *** COMM_SIZE IPSIZE *** *** PARA_INT IPINTS ON [ 1] *** RAMAN_INT IRAMIN OFF [ 0] *** RAMAN_ORB IRAMRE UNRELAXED [ 0] *** BREIT IBREIT OFF [ 0] *** MEM_UNIT IMEMU INTEGERWORDS [ 0] *** SPIN_ORBIT ISPORB OFF [ 0] *** GENBAS_4 IGNBS4 0 *** SPIN_SCAL ISCSMP OFF [ 0] *** NACOUPLING IVCOUP OFF [ 0] *** GRID_ALGO IGALGO SERIAL [ 0] *** VIBPHASE ISETPH STANDARD [ 0] *** MRCC IMRCCC MK [ 1] *** ------------------------------------------------------------------- 2 entries found in Z-matrix Job Title : mrcc debug There are 1 unique internal coordinates. Of these, 0 will be optimized. User supplied Z-matrix: -------------------------------------------------------------------------------- SYMBOL BOND LENGTH ANGLE ANGLE DIHED ANGLE TO (ANGST) WRT (DEG) WRT (DEG) -------------------------------------------------------------------------------- F F 1 R *Initial values for internal coordinates* Name Value R 3.0000000000 -------------------------------------------------------------------------------- 1 F 9 18.99840 2 F 9 18.99840 Rotational constants (in cm-1): 0.7041494699 0.7041494699 Rotational constants (in MHz): 21109.8729943099 21109.8729943099 ******************************************************************************** The full molecular point group is DXh . The largest Abelian subgroup of the full molecular point group is D2h . The computational point group is D2h . ******************************************************************************** -------------------------------------------------------------------------------- Analysis of internal coordinates specified by Z-matrix -------------------------------------------------------------------------------- *The nuclear repulsion energy is 27.00000 a.u. *There is 1 degree of freedom within the tot. symm. molecular subspace. *Z-matrix requests optimization of 0 coordinates. *The optimization is constrained. *The following 1 parameters can have non-zero derivatives within the totally symmetric subspace: R [ 1] *The following 0 parameters are to be optimized: *The following coordinates must be varied in an unconstrained optimization. R [ 1] -------------------------------------------------------------------------------- ---------------------------------------------------------------- Z-matrix Atomic Coordinates (in bohr) Symbol Number X Y Z ---------------------------------------------------------------- F 9 -0.00000000 0.00000000 1.50000000 F 9 0.00000000 0.00000000 -1.50000000 ---------------------------------------------------------------- Interatomic distance matrix (Angstroms) F F [ 1] [ 2] F [ 1] 0.00000 F [ 2] 1.58753 0.00000 Rotational constants (in cm-1): 0.7041494699 0.0000000000 Rotational constants (in MHz): 21109.8729943099 0.0000000000 real charge There are 28 basis functions. @GEOPT-W, Archive file not created for single-point calculation. 0 seconds walltime passed in runit xjoda 0 Serial version of molecule started ------------------------------------------------------------------- Input from MOL file ------------------------------------------------------------------- INTGRL 1 0 1 0 0 0 0 0 0 *** ACES2 Program System (Release V0.1) *** mrcc debug 1 3 X Y Z 0.10E-08 0 0 9999.00 3.00 9.00000000 1 3 1 1 1 F #1 -0.000000000000 0.000000000000 1.500000000000 9 3 14710. 0.000721 -0.000165 0. 2207. 0.005553 -0.001308 0. 502.8 0.028267 -0.006495 0. 142.6 0.106444 -0.026691 0. 46.47 0.286814 -0.07369 0. 16.7 0.448641 -0.170776 0. 6.356 0.264761 -0.112327 0. 1.316 0.015333 0.562814 0. 0.3897 -0.002332 0.568778 1. 4 2 22.67 0.044878 0. 4.977 0.235718 0. 1.347 0.508521 0. 0.3471 0.45812 1. 1 1 1.64 1. FINISH ------------------------------------------------------------------- One- and two-electron integrals over symmetry-adapted AOs are calculated. Spherical harmonics are used. Integrals less than 0.10E-13 are neglected. Nuclear repulsion energy : 27.0000000000 a.u. required memory for a1 array 4027556 words required memory for a2 array 2092120 words basis number: 9 15 GETMEM: Allocated 30 MB of memory in. NOT ENOUGH MEMORY FOR SO-ECP CALCULATION! SET IXSIZE TO : 16100001 @MOLECU-I, One electron integrals required 0.00823 seconds. @TWOEL-I, 634 integrals of symmetry type I I I I @TWOEL-I, 3036 integrals of symmetry type I J I J @TWOEL-I, 2217 integrals of symmetry type I I J J @TWOEL-I, 4494 integrals of symmetry type I J K L @TWOEL-I, Total number of 2-e integrals 10381. @MOLECU-I, Two electron integrals required 0.06719 seconds. @CHECKOUT-I, Total execution time : 0.0803 seconds. 1 seconds walltime passed in runit xvmol 0 GETMEM: Allocated 381 MB of memory in. @CHECKOUT-I, Total execution time : 0.0056 seconds. 0 seconds walltime passed in runit xvmol2ja 0 There are 28 functions in the AO basis. There are 8 irreducible representations. Irrep # of functions 1 7 2 3 3 3 4 1 5 7 6 3 7 3 8 1 Parameters for SCF calculation: SCF reference function: RHF Maximum number of iterations: 150 Full symmetry point group: DXh Computational point group: D2h Initial density matrix: MOREAD SCF convergence tolerance: 10**(-12) DIIS convergence acceleration: ON Latest start for DIIS: 8 DIIS order: 6 Memory information: 81003 words required. Fock matrices are constructed from AO integral file. GETMEM: Allocated 0 MB of memory in. Initialization and symmetry analysis required 0.002 seconds. @INITGES-I, Occupancies from core Hamiltonian: Alpha population by irrep: 3 1 1 0 2 1 1 0 Beta population by irrep: 3 1 1 0 2 1 1 0 naotot 30 ierr 2 total no. of electrons in initial guess : 0. -------------------------------------------------------------------- Iteration Total Energy Largest Density Difference -------------------------------------------------------------------- 0 27.00000000000000000000 0.0000000000D+00 current occupation vector 3 1 1 0 2 1 1 0 3 1 1 0 2 1 1 0 processed 634 ao basis integrals from 2 buffers. processed 2217 ao basis integrals from 4 buffers. processed 3036 ao basis integrals from 6 buffers. 1 -189.01627407501362654330 0.4373833335D+01 largest error matrix element: 0.2338774375D+01 norm of error vector: 0.7886017517D+01 current occupation vector 3 1 1 0 2 1 1 0 3 1 1 0 2 1 1 0 processed 634 ao basis integrals from 2 buffers. processed 2217 ao basis integrals from 4 buffers. processed 3036 ao basis integrals from 6 buffers. 2 -197.22141528864247561614 0.3857087779D+01 largest error matrix element: -0.1180842831D+01 norm of error vector: 0.4457623218D+01 current occupation vector 3 1 1 0 2 1 1 0 3 1 1 0 2 1 1 0 processed 634 ao basis integrals from 2 buffers. processed 2217 ao basis integrals from 4 buffers. processed 3036 ao basis integrals from 6 buffers. 3 -198.46175246462374275325 0.8792070952D+00 largest error matrix element: 0.5035546274D+00 norm of error vector: 0.1575478440D+01 current occupation vector 3 1 1 0 2 1 1 0 3 1 1 0 2 1 1 0 processed 634 ao basis integrals from 2 buffers. processed 2217 ao basis integrals from 4 buffers. processed 3036 ao basis integrals from 6 buffers. 4 -198.62869289953070506272 0.3821634705D+00 largest error matrix element: 0.1673690779D+00 norm of error vector: 0.6039392941D+00 current occupation vector 3 1 1 0 2 1 1 0 3 1 1 0 2 1 1 0 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 1 -2.3314683517128287E-15 -6.181350541348781E-15 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 1 -1.7763568394002505E-15 -3.261723411000497E-15 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 2 -7.771561172376096E-16 -9.107298248878237E-17 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 2 1.1102230246251565E-16 1.7650811368064012E-16 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 3 -8.881784197001252E-16 3.9692641534694317E-16 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 3 -1.1102230246251565E-16 2.4296970685400154E-16 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 4 0. 0. reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 4 0. 0. sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 5 -2.2315482794965646E-14 -1.478199443087071E-14 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 5 -2.220446049250313E-16 -4.229889838592478E-16 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 6 -1.887379141862766E-15 6.443955612167596E-16 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 6 -2.220446049250313E-16 4.0850027353822593E-16 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 7 -1.9984014443252818E-15 8.750189158315824E-16 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 7 -1.1102230246251565E-16 -9.432558900623889E-18 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 8 0. 0. reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 8 0. 0. processed 634 ao basis integrals from 2 buffers. processed 2217 ao basis integrals from 4 buffers. processed 3036 ao basis integrals from 6 buffers. 5 -198.65181325960017488796 0.1287002880D+00 largest error matrix element: -0.6839307299D-01 norm of error vector: 0.2207462063D+00 current occupation vector 3 1 1 0 2 1 1 0 3 1 1 0 2 1 1 0 processed 634 ao basis integrals from 2 buffers. processed 2217 ao basis integrals from 4 buffers. processed 3036 ao basis integrals from 6 buffers. 6 -198.65547408369229742675 0.3857928737D-01 largest error matrix element: -0.9061824380D-03 norm of error vector: 0.3742531164D-02 current occupation vector 3 1 1 0 2 1 1 0 3 1 1 0 2 1 1 0 processed 634 ao basis integrals from 2 buffers. processed 2217 ao basis integrals from 4 buffers. processed 3036 ao basis integrals from 6 buffers. 7 -198.65547567536140149969 0.6772427586D-03 largest error matrix element: 0.6865599868D-04 norm of error vector: 0.2719901738D-03 current occupation vector 3 1 1 0 2 1 1 0 3 1 1 0 2 1 1 0 processed 634 ao basis integrals from 2 buffers. processed 2217 ao basis integrals from 4 buffers. processed 3036 ao basis integrals from 6 buffers. 8 -198.65547568434286063166 0.6386009790D-04 largest error matrix element: 0.1196213209D-04 norm of error vector: 0.1964734305D-04 current occupation vector 3 1 1 0 2 1 1 0 3 1 1 0 2 1 1 0 processed 634 ao basis integrals from 2 buffers. processed 2217 ao basis integrals from 4 buffers. processed 3036 ao basis integrals from 6 buffers. 9 -198.65547568438856274042 0.7581848156D-05 largest error matrix element: 0.8582122594D-06 norm of error vector: 0.2030290296D-05 current occupation vector 3 1 1 0 2 1 1 0 3 1 1 0 2 1 1 0 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 1 -2.220446049250313E-15 -5.3499812880799685E-15 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 1 -5.551115123125783E-16 -1.2873892829058133E-15 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 2 -1.4432899320127035E-15 4.971066960846038E-16 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 2 -4.440892098500626E-16 1.240327285323417E-16 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 3 -2.1094237467877974E-15 7.040808908120866E-16 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 3 -1.1102230246251565E-16 -1.1080546202801855E-16 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 4 0. 0. reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 4 0. 0. sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 5 -1.709743457922741E-14 -9.4270318174579E-15 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 5 -1.1102230246251565E-15 -3.491224169027524E-16 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 6 -7.771561172376096E-16 5.654656430598148E-16 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 6 -9.992007221626409E-16 -8.829471442178827E-17 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 7 -5.551115123125783E-16 4.121187982888963E-16 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 7 -3.3306690738754696E-16 -5.118789506847188E-17 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 8 0. 0. reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 8 0. 0. processed 634 ao basis integrals from 2 buffers. processed 2217 ao basis integrals from 4 buffers. processed 3036 ao basis integrals from 6 buffers. 10 -198.65547568438907433119 0.6558628357D-06 largest error matrix element: 0.7002247766D-07 norm of error vector: 0.2214235933D-06 current occupation vector 3 1 1 0 2 1 1 0 3 1 1 0 2 1 1 0 processed 634 ao basis integrals from 2 buffers. processed 2217 ao basis integrals from 4 buffers. processed 3036 ao basis integrals from 6 buffers. 11 -198.65547568438915959632 0.6768654170D-07 largest error matrix element: 0.9239637313D-08 norm of error vector: 0.2402984370D-07 current occupation vector 3 1 1 0 2 1 1 0 3 1 1 0 2 1 1 0 processed 634 ao basis integrals from 2 buffers. processed 2217 ao basis integrals from 4 buffers. processed 3036 ao basis integrals from 6 buffers. 12 -198.65547568438901748777 0.1047627496D-07 largest error matrix element: 0.7734007875D-09 norm of error vector: 0.3507884238D-08 current occupation vector 3 1 1 0 2 1 1 0 3 1 1 0 2 1 1 0 processed 634 ao basis integrals from 2 buffers. processed 2217 ao basis integrals from 4 buffers. processed 3036 ao basis integrals from 6 buffers. 13 -198.65547568438921643974 0.5325322405D-09 largest error matrix element: -0.1631529096D-09 norm of error vector: 0.6473768900D-09 current occupation vector 3 1 1 0 2 1 1 0 3 1 1 0 2 1 1 0 processed 634 ao basis integrals from 2 buffers. processed 2217 ao basis integrals from 4 buffers. processed 3036 ao basis integrals from 6 buffers. 14 -198.65547568438921643974 0.1514811609D-09 largest error matrix element: 0.8043990116D-11 norm of error vector: 0.3408290379D-10 current occupation vector 3 1 1 0 2 1 1 0 3 1 1 0 2 1 1 0 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 1 -4.218847493575595E-15 -6.117126190226559E-15 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 1 1.7763568394002505E-15 2.8636024012652426E-16 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 2 -3.4416913763379853E-15 2.918672248330978E-16 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 2 1.1102230246251565E-15 1.6154612370034016E-17 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 3 -3.3306690738754696E-15 4.643637904755415E-16 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 3 -2.220446049250313E-16 5.08382398678453E-16 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 4 0. 0. reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 4 0. 0. sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 5 -2.453592884421596E-14 -1.083543708168389E-14 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 5 -2.1094237467877974E-15 -3.0347638312245746E-15 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 6 -1.2212453270876722E-15 2.346484551801753E-16 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 6 -2.220446049250313E-16 2.231423596246729E-16 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 7 -2.1094237467877974E-15 7.963736007449151E-16 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 7 3.3306690738754696E-16 -1.3560658672362447E-16 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 8 0. 0. reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 8 0. 0. processed 634 ao basis integrals from 2 buffers. processed 2217 ao basis integrals from 4 buffers. processed 3036 ao basis integrals from 6 buffers. 15 -198.65547568438896064436 0.5957220828D-11 largest error matrix element: -0.1481819976D-11 norm of error vector: 0.4644946058D-11 current occupation vector 3 1 1 0 2 1 1 0 3 1 1 0 2 1 1 0 processed 634 ao basis integrals from 2 buffers. processed 2217 ao basis integrals from 4 buffers. processed 3036 ao basis integrals from 6 buffers. 16 -198.65547568438913117461 0.1499023128D-11 largest error matrix element: -0.3024929198D-12 norm of error vector: 0.6212604179D-12 current occupation vector 3 1 1 0 2 1 1 0 3 1 1 0 2 1 1 0 SCF has converged. save density matrix on hard disk total electron number: 17.999999999999993 processed 634 ao basis integrals from 2 buffers. processed 2217 ao basis integrals from 4 buffers. processed 3036 ao basis integrals from 6 buffers. E(SCF)= -198.65547568438913117461 0.1789679516D-12 Eigenvector printing suppressed. @PUTMOS-I, Writing converged MOs to NEWMOS. @PUTMOS-I, Symmetry 1 Full 1 Partial 3 @PUTMOS-I, Symmetry 2 Full 0 Partial 3 @PUTMOS-I, Symmetry 3 Full 0 Partial 3 @PUTMOS-I, Symmetry 4 Full 0 Partial 1 @PUTMOS-I, Symmetry 5 Full 1 Partial 3 @PUTMOS-I, Symmetry 6 Full 0 Partial 3 @PUTMOS-I, Symmetry 7 Full 0 Partial 3 @PUTMOS-I, Symmetry 8 Full 0 Partial 1 @PRJDEN-I, Analyzing reference function density. Trace of projected alpha density matrix = 1.000000000 Alpha part of wavefunction is symmetric. ORBITAL EIGENVALUES (ALPHA) (1H = 27.2116080 eV) MO # E(hartree) E(eV) FULLSYM COMPSYM ---- -------------------- -------------------- ------- --------- 1 1 -26.4465638519 -719.6535284845 SGg+ Ag (1) 2 15 -26.4464001781 -719.6490746569 SGu+ B1u (5) 3 2 -1.6983332552 -46.2143787943 SGg+ Ag (1) 4 16 -1.5355944900 -41.7859953085 SGu+ B1u (5) 5 8 -0.7771718867 -21.1480967308 PIu B2u (2) 6 11 -0.7771718867 -21.1480967308 PIu B3u (3) 7 25 -0.6880008709 -18.7216100039 PIg B2g (7) 8 22 -0.6880008709 -18.7216100039 PIg B3g (6) 9 3 -0.6828938029 -18.5826384698 SGg+ Ag (1) +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 10 17 -0.0131961079 -0.3590873155 SGu+ B1u (5) 11 9 1.2880806646 35.0507461173 PIu B2u (2) 12 12 1.2880806646 35.0507461173 PIu B3u (3) 13 18 1.3999267888 38.0942590045 SGu+ B1u (5) 14 26 1.4951647888 40.6858381292 PIg B2g (7) 15 23 1.4951647888 40.6858381292 PIg B3g (6) 16 4 1.5917626101 43.3144201758 SGg+ Ag (1) 17 5 1.6971739168 46.1828313314 SGg+ Ag (1) 18 19 2.2780693693 61.9899306735 SGu+ B1u (5) 19 6 3.6469409578 99.2391277424 SGg+ Ag (1) 20 10 3.8100578629 103.6778010234 PIu B2u (2) 21 13 3.8100578629 103.6778010234 PIu B3u (3) 22 7 3.8986458487 106.0884225649 DEg Ag (1) 23 14 3.8986458487 106.0884225649 DEg B1g (4) 24 20 3.9131912336 106.4842258767 DEu B1u (5) 25 28 3.9131912336 106.4842258767 DEu Au (8) 26 24 3.9985437915 108.8068062261 PIg B3g (6) 27 27 3.9985437915 108.8068062261 PIg B2g (7) 28 21 4.5531294024 123.8979724702 SGu+ B1u (5) VSCF finished. @CHECKOUT-I, Total execution time : 0.0643 seconds. 0 seconds walltime passed in runit xvscf 0 GETMEM: Allocated 381 MB of memory in. Full RHF integral transformation The following 2 MOs will be doubled: 9 10 There are 30 active molecular orbitals. Transformation of IIII integrals : 1 pass through the AO integral file was required. 634 AO integrals were read. 1084 MO integrals were written to HF2. Transformation of IIJJ integrals : 1 pass through the AO integral file was required. 2217 AO integrals were read. 3108 MO integrals were written to HF2. Transformation of IJIJ integrals : 1 pass through the AO integral file was required. 3036 AO integrals were read. 4412 MO integrals were written to HF2. Transformation of IJKL integrals : 1 pass through the AO integral file was required. 4494 AO integrals were read. 5576 MO integrals were written to HF2. Summary of active molecular orbitals: ------------------------------------------------------------------------ Index Eigenvalue Symmetry Index Eigenvalue Symmetry ------------------------------------------------------------------------ 1 -26.4465639 1 16 1.2880807 2 2 -1.6983333 1 17 3.8100579 2 3 -0.6828938 1 18 1.2880807 3 4 -0.7771719 2 19 3.8100579 3 5 -0.7771719 3 20 3.8986458 4 6 -26.4464002 5 21 -0.0131961 5 7 -1.5355945 5 22 1.3999268 5 8 -0.0131961 5 23 2.2780694 5 9 -0.6880009 6 24 3.9131912 5 10 -0.6880009 7 25 4.5531294 5 11 -0.6828938 1 26 1.4951648 6 12 1.5917626 1 27 3.9985438 6 13 1.6971739 1 28 1.4951648 7 14 3.6469410 1 29 3.9985438 7 15 3.8986458 1 30 3.9131912 8 ------------------------------------------------------------------------ @CHECKOUT-I, Total execution time : 0.0278 seconds. 0 seconds walltime passed in runit xvtran 0 GETMEM: Allocated 381 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 2840 PPPH 5231 PPHH 2649 PHPH 1597 PHHH 1571 HHHH 292 TOTAL 14180 @FORMT2-I, Second-order MBPT correlation energies: ---------------------------------------------- E(SCF) = -198.655475684389 a.u. E2(AA) = +Inf a.u. E2(AB) = +Inf a.u. E2(TOT) = +Inf a.u. Total MBPT(2) energy = +Inf a.u. ---------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 3 3 11 11] +Inf [ 8 8 21 21] +Inf [ 8 3 21 11] +Inf [ 8 3 11 21] +Inf [ 3 8 21 11] +Inf [ 3 8 11 21] +Inf [ 9 9 11 11]-2.36219 [ 10 10 11 11]-2.36219 [ 8 7 11 11] 0.52441 [ 7 8 11 11] 0.52441 [ 3 3 21 21]-0.19255 [ 8 8 11 11] 0.19255 [ 5 5 11 11]-0.13318 [ 4 4 11 11]-0.13318 [ 8 8 13 11] 0.11435 ----------------------------------------------------------------------------- Norm of T2AB vector ( 5584 symmetry allowed elements): +Inf. ----------------------------------------------------------------------------- @CHECKOUT-I, Total execution time : 0.0761 seconds. 0 seconds walltime passed in runit xintprc 0 GETMEM: Allocated 381 MB of memory in. CCSD energy will be calculated. Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 1 1 11 11] 0.00000 [ 0 0 0 0] 0.00000 [ 0 0 0 0] 0.00000 [ 0 0 0 0] 0.00000 [ 0 0 0 0] 0.00000 [ 0 0 0 0] 0.00000 [ 0 0 0 0] 0.00000 [ 0 0 0 0] 0.00000 [ 0 0 0 0] 0.00000 [ 0 0 0 0] 0.00000 [ 0 0 0 0] 0.00000 [ 0 0 0 0] 0.00000 [ 0 0 0 0] 0.00000 [ 0 0 0 0] 0.00000 [ 0 0 0 0] 0.00000 ----------------------------------------------------------------------------- Norm of T2AB vector ( 5584 symmetry allowed elements): 0.0000000000. ----------------------------------------------------------------------------- The total correlation energy is 0.000000000000 a.u. Resorts of amplitudes and integrals required 0.0 seconds. Starting iterative solution of the CC equations. The DIIS procedure is used to accelerate convergence. 5 expansion vectors are used in the DIIS extrapolation. Convergence criterium is 10**(-12). Maximum number of iterations is 50. reference energy -198.65547568438924 Iteration Nr. 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is 0.000000000000 a.u. reference energy -198.0269915164539 Iteration Nr. 1 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is 0.000000000000 a.u. +++++++++++++ HEFF -198.65547568438924 0.25790309354474 0.25790309354474 -198.02699151645390 +++++++++++++ Mk-MRCCSD energy -198.7477580068184 +++++++++++++ Eigenvector -0.9415404521320958 0.3368999510223896 +++++++++++++ Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 3 13 T2 AB 0.0000406727 0.0399668199 10 3 18 21 ------------------------------------------------------------------- The total correlation energy is -0.361042560831 a.u. Convergence information after 1 iterations: Largest element of residual vector : 0.39966820E-01. Largest element of DIIS residual : 0.39966820E-01. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0007313728-0.0145598815 2 11 T2 AB 0.0000425666 0.0492325157 8 7 11 11 ------------------------------------------------------------------- The total correlation energy is -0.382241932480 a.u. Convergence information after 1 iterations: Largest element of residual vector : 0.49232516E-01. Largest element of DIIS residual : 0.49232516E-01. CPU: This iteration required 0.3 seconds. reference energy -198.65547568438924 Iteration Nr. 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.361042560831 a.u. reference energy -198.0269915164539 Iteration Nr. 2 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.382241932480 a.u. +++++++++++++ HEFF -199.01651824522042 0.19583319812593 0.19570717526536 -198.40923344893375 +++++++++++++ Mk-MRCCSD energy -199.07415782556293 +++++++++++++ Eigenvector -0.9593103446322014 0.28235378991904286 +++++++++++++ Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0006348503 0.0146592579 3 12 T2 AB 0.0000051529-0.0081774051 9 9 21 21 ------------------------------------------------------------------- The total correlation energy is -0.365663782713 a.u. Convergence information after 2 iterations: Largest element of residual vector : 0.14659258E-01. Largest element of DIIS residual : 0.14715199E-01. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0006642611-0.0202680293 8 22 T2 AB 0.0000062563-0.0058425834 9 9 11 11 ------------------------------------------------------------------- The total correlation energy is -0.393371935369 a.u. Convergence information after 2 iterations: Largest element of residual vector : -0.20268029E-01. Largest element of DIIS residual : -0.20467961E-01. CPU: This iteration required 0.3 seconds. reference energy -198.65547568438924 Iteration Nr. 3 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.364197343447 a.u. reference energy -198.0269915164539 Iteration Nr. 3 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.393536487899 a.u. +++++++++++++ HEFF -199.01967302783649 0.20659952933045 0.20513643717023 -198.42052800435252 +++++++++++++ Mk-MRCCSD energy -199.08359024244078 +++++++++++++ Eigenvector -0.9553254037029293 0.2955560404387554 +++++++++++++ Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000728156-0.0012361243 3 13 T2 AB 0.0000021735-0.0049249180 9 9 21 21 ------------------------------------------------------------------- The total correlation energy is -0.372492709922 a.u. Convergence information after 3 iterations: Largest element of residual vector : -0.49249180E-02. Largest element of DIIS residual : -0.42273307E-02. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0001185405-0.0025573261 5 18 T2 AB 0.0000026145 0.0058333892 8 7 11 11 ------------------------------------------------------------------- The total correlation energy is -0.402974788075 a.u. Convergence information after 3 iterations: Largest element of residual vector : 0.58333892E-02. Largest element of DIIS residual : 0.38488199E-02. CPU: This iteration required 0.3 seconds. reference energy -198.65547568438924 Iteration Nr. 4 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.371823044327 a.u. reference energy -198.0269915164539 Iteration Nr. 4 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.404027422812 a.u. +++++++++++++ HEFF -199.02729872871618 0.20602101083975 0.20392865471427 -198.43101893926635 +++++++++++++ Mk-MRCCSD energy -199.09096124472123 +++++++++++++ Eigenvector -0.9554244960502627 0.29523555400239565 +++++++++++++ Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000294129 0.0006339347 3 12 T2 AB 0.0000007958-0.0026412678 9 9 21 21 ------------------------------------------------------------------- The total correlation energy is -0.373423903519 a.u. Convergence information after 4 iterations: Largest element of residual vector : -0.26412678E-02. Largest element of DIIS residual : -0.18837593E-02. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000371420 0.0009830075 2 11 T2 AB 0.0000006911 0.0015134293 7 8 11 11 ------------------------------------------------------------------- The total correlation energy is -0.404245422931 a.u. Convergence information after 4 iterations: Largest element of residual vector : 0.15134293E-02. Largest element of DIIS residual : 0.10402199E-02. CPU: This iteration required 0.3 seconds. reference energy -198.65547568438924 Iteration Nr. 5 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.372392661814 a.u. reference energy -198.0269915164539 Iteration Nr. 5 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.404638328601 a.u. +++++++++++++ HEFF -199.02786834620275 0.20623015407800 0.20417007870375 -198.43162984505497 +++++++++++++ Mk-MRCCSD energy -199.09166222657595 +++++++++++++ Eigenvector -0.9553372503336486 0.29551774587145113 +++++++++++++ Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000103575-0.0003211413 7 21 T2 AB 0.0000004455-0.0015091835 9 9 21 21 ------------------------------------------------------------------- The total correlation energy is -0.373756437145 a.u. Convergence information after 5 iterations: Largest element of residual vector : -0.15091835E-02. Largest element of DIIS residual : -0.10105581E-02. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 3 12 ] 0.01752 [ 3 13 ]-0.01509 [ 4 16 ]-0.01091 [ 5 18 ]-0.01091 [ 2 12 ] 0.00438 [ 7 22 ]-0.00417 [ 10 28 ]-0.00294 [ 9 26 ]-0.00294 [ 7 23 ] 0.00199 [ 2 14 ]-0.00183 [ 7 21 ]-0.00183 [ 7 25 ]-0.00166 [ 3 14 ] 0.00135 [ 5 19 ] 0.00088 [ 4 17 ] 0.00088 ----------------------------------------------------------------------------- Norm of T1AA vector ( 38 symmetry allowed elements): 0.0290392858. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 9 3 16 21] 0.03971 [ 3 9 21 16] 0.03971 [ 10 3 18 21] 0.03971 [ 3 10 21 18] 0.03971 [ 9 9 21 21]-0.03943 [ 10 10 21 21]-0.03943 [ 7 7 21 21]-0.03625 [ 3 3 22 21] 0.03278 [ 3 3 21 22] 0.03278 [ 2 2 21 21]-0.02908 [ 9 9 16 16]-0.02491 [ 10 10 18 18]-0.02491 [ 5 5 18 18]-0.02476 [ 4 4 16 16]-0.02476 [ 5 3 28 21] 0.02470 ----------------------------------------------------------------------------- Norm of T2AB vector ( 5584 symmetry allowed elements): 0.2491074737. ----------------------------------------------------------------------------- Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000083359 0.0001908628 2 11 T2 AB 0.0000002687-0.0007625778 9 9 11 11 ------------------------------------------------------------------- The total correlation energy is -0.404682209477 a.u. Convergence information after 5 iterations: Largest element of residual vector : -0.76257782E-03. Largest element of DIIS residual : -0.61034809E-03. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 22 ]-0.03039 [ 4 16 ]-0.01898 [ 5 18 ]-0.01898 [ 10 28 ]-0.01156 [ 9 26 ]-0.01156 [ 8 23 ] 0.00873 [ 7 22 ]-0.00785 [ 7 25 ]-0.00497 [ 2 12 ] 0.00486 [ 4 17 ]-0.00451 [ 5 19 ]-0.00451 [ 9 27 ] 0.00372 [ 10 29 ] 0.00372 [ 2 11 ]-0.00352 [ 8 25 ] 0.00352 ----------------------------------------------------------------------------- Norm of T1AA vector ( 38 symmetry allowed elements): 0.0469306393. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 8 7 11 11] 0.06228 [ 7 8 11 11] 0.06228 [ 8 8 13 11] 0.04640 [ 8 8 11 13] 0.04640 [ 9 8 16 11] 0.03807 [ 8 9 11 16] 0.03807 [ 10 8 18 11] 0.03807 [ 8 10 11 18] 0.03807 [ 7 7 11 11]-0.03709 [ 2 2 11 11]-0.03421 [ 8 8 12 11]-0.03065 [ 8 8 11 12]-0.03065 [ 9 9 11 11]-0.02946 [ 10 10 11 11]-0.02946 [ 5 5 18 18]-0.02504 ----------------------------------------------------------------------------- Norm of T2AB vector ( 5584 symmetry allowed elements): 0.2668578801. ----------------------------------------------------------------------------- CPU: This iteration required 0.4 seconds. reference energy -198.65547568438924 Iteration Nr. 6 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.372419420808 a.u. reference energy -198.0269915164539 Iteration Nr. 6 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.404734802778 a.u. +++++++++++++ HEFF -199.02789510519716 0.20626264218210 0.20410399703941 -198.43172631923147 +++++++++++++ Mk-MRCCSD energy -199.09168546271403 +++++++++++++ Eigenvector -0.9553549964197033 0.2954603709736869 +++++++++++++ Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000028301 0.0000554840 9 26 T2 AB 0.0000002726-0.0008154908 9 9 21 21 ------------------------------------------------------------------- The total correlation energy is -0.373755532127 a.u. Convergence information after 6 iterations: Largest element of residual vector : -0.81549083E-03. Largest element of DIIS residual : 0.49893347E-03. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000043152 0.0000926697 2 11 T2 AB 0.0000001522-0.0004664379 9 9 11 11 ------------------------------------------------------------------- The total correlation energy is -0.404734189029 a.u. Convergence information after 6 iterations: Largest element of residual vector : -0.46643789E-03. Largest element of DIIS residual : -0.36522171E-03. CPU: This iteration required 0.4 seconds. reference energy -198.65547568438924 Iteration Nr. 7 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.372457106279 a.u. reference energy -198.0269915164539 Iteration Nr. 7 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.404733599995 a.u. +++++++++++++ HEFF -199.02793279066839 0.20623077643961 0.20407711764511 -198.43172511644920 +++++++++++++ Mk-MRCCSD energy -199.09170307549206 +++++++++++++ Eigenvector -0.9553683562423588 0.2954171692552304 +++++++++++++ Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000020719 0.0000420978 7 21 T2 AB 0.0000001166 0.0003427460 4 4 21 21 ------------------------------------------------------------------- The total correlation energy is -0.373743301057 a.u. Convergence information after 7 iterations: Largest element of residual vector : 0.34274602E-03. Largest element of DIIS residual : 0.12761595E-03. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000018770 0.0000369810 10 28 T2 AB 0.0000000979-0.0002894783 9 9 11 11 ------------------------------------------------------------------- The total correlation energy is -0.404723717448 a.u. Convergence information after 7 iterations: Largest element of residual vector : -0.28947826E-03. Largest element of DIIS residual : -0.14649097E-03. CPU: This iteration required 0.4 seconds. reference energy -198.65547568438924 Iteration Nr. 8 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.372418017461 a.u. reference energy -198.0269915164539 Iteration Nr. 8 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.404688205121 a.u. +++++++++++++ HEFF -199.02789370185030 0.20622562532158 0.20406775135286 -198.43167972157443 +++++++++++++ Mk-MRCCSD energy -199.09165930973523 +++++++++++++ Eigenvector -0.9553723885932052 0.29540412846423425 +++++++++++++ Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000015463 0.0000453328 7 21 T2 AB 0.0000000245 0.0000690362 4 4 21 21 ------------------------------------------------------------------- The total correlation energy is -0.373758272089 a.u. Convergence information after 8 iterations: Largest element of residual vector : 0.69036220E-04. Largest element of DIIS residual : 0.30544273E-04. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000016550-0.0000347867 2 11 T2 AB 0.0000000416-0.0001174590 9 9 11 11 ------------------------------------------------------------------- The total correlation energy is -0.404724000652 a.u. Convergence information after 8 iterations: Largest element of residual vector : -0.11745903E-03. Largest element of DIIS residual : -0.68753473E-04. CPU: This iteration required 0.4 seconds. reference energy -198.65547568438924 Iteration Nr. 9 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.372465342392 a.u. reference energy -198.0269915164539 Iteration Nr. 9 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.404729782035 a.u. +++++++++++++ HEFF -199.02794102678124 0.20621161809036 0.20405621023414 -198.43172129848864 +++++++++++++ Mk-MRCCSD energy -199.0916988903962 +++++++++++++ Eigenvector -0.9553768513243326 0.29538969507009577 +++++++++++++ Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000005923 0.0000183936 7 21 T2 AB 0.0000000069 0.0000206558 4 4 21 21 ------------------------------------------------------------------- The total correlation energy is -0.373767271060 a.u. Convergence information after 9 iterations: Largest element of residual vector : 0.20655784E-04. Largest element of DIIS residual : 0.94105101E-05. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000005688-0.0000119825 8 22 T2 AB 0.0000000112-0.0000242453 8 7 11 11 ------------------------------------------------------------------- The total correlation energy is -0.404728827802 a.u. Convergence information after 9 iterations: Largest element of residual vector : -0.24245254E-04. Largest element of DIIS residual : -0.14157837E-04. CPU: This iteration required 0.4 seconds. reference energy -198.65547568438924 Iteration Nr. 10 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.372459625961 a.u. reference energy -198.0269915164539 Iteration Nr. 10 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.404729584703 a.u. +++++++++++++ HEFF -199.02793531034987 0.20621345982212 0.20406409735362 -198.43172110115646 +++++++++++++ Mk-MRCCSD energy -199.09169642672842 +++++++++++++ Eigenvector -0.9553733429351643 0.2954010419901882 +++++++++++++ Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000001017 0.0000031417 7 21 T2 AB 0.0000000023 0.0000039246 4 4 21 21 ------------------------------------------------------------------- The total correlation energy is -0.373772127571 a.u. Convergence information after 10 iterations: Largest element of residual vector : 0.39245900E-05. Largest element of DIIS residual : 0.23150589E-05. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 3 12 ] 0.01743 [ 3 13 ]-0.01503 [ 4 16 ]-0.01092 [ 5 18 ]-0.01092 [ 2 12 ] 0.00435 [ 7 22 ]-0.00415 [ 10 28 ]-0.00286 [ 9 26 ]-0.00286 [ 7 23 ] 0.00197 [ 7 21 ]-0.00192 [ 2 14 ]-0.00183 [ 7 25 ]-0.00165 [ 3 14 ] 0.00135 [ 5 19 ] 0.00087 [ 4 17 ] 0.00087 ----------------------------------------------------------------------------- Norm of T1AA vector ( 38 symmetry allowed elements): 0.0289408911. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 9 9 21 21]-0.04343 [ 10 10 21 21]-0.04343 [ 9 3 16 21] 0.03968 [ 3 9 21 16] 0.03968 [ 10 3 18 21] 0.03968 [ 3 10 21 18] 0.03968 [ 7 7 21 21]-0.03600 [ 3 3 22 21] 0.03269 [ 3 3 21 22] 0.03269 [ 2 2 21 21]-0.02905 [ 9 9 16 16]-0.02485 [ 10 10 18 18]-0.02485 [ 5 5 18 18]-0.02474 [ 4 4 16 16]-0.02474 [ 5 3 28 21] 0.02468 ----------------------------------------------------------------------------- Norm of T2AB vector ( 5584 symmetry allowed elements): 0.2498662053. ----------------------------------------------------------------------------- Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000002057-0.0000061883 2 11 T2 AB 0.0000000025-0.0000028778 10 10 11 11 ------------------------------------------------------------------- The total correlation energy is -0.404731812603 a.u. Convergence information after 10 iterations: Largest element of residual vector : -0.61883091E-05. Largest element of DIIS residual : -0.46393312E-05. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 22 ]-0.03033 [ 4 16 ]-0.01891 [ 5 18 ]-0.01891 [ 10 28 ]-0.01155 [ 9 26 ]-0.01155 [ 8 23 ] 0.00871 [ 7 22 ]-0.00778 [ 7 25 ]-0.00496 [ 2 12 ] 0.00489 [ 4 17 ]-0.00451 [ 5 19 ]-0.00451 [ 9 27 ] 0.00373 [ 10 29 ] 0.00373 [ 8 25 ] 0.00352 [ 2 11 ]-0.00335 ----------------------------------------------------------------------------- Norm of T1AA vector ( 38 symmetry allowed elements): 0.0468140358. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 8 7 11 11] 0.06239 [ 7 8 11 11] 0.06239 [ 8 8 13 11] 0.04634 [ 8 8 11 13] 0.04634 [ 9 8 16 11] 0.03810 [ 8 9 11 16] 0.03810 [ 10 8 18 11] 0.03810 [ 8 10 11 18] 0.03810 [ 7 7 11 11]-0.03699 [ 2 2 11 11]-0.03419 [ 9 9 11 11]-0.03163 [ 10 10 11 11]-0.03163 [ 8 8 12 11]-0.03062 [ 8 8 11 12]-0.03062 [ 5 5 18 18]-0.02502 ----------------------------------------------------------------------------- Norm of T2AB vector ( 5584 symmetry allowed elements): 0.2670901313. ----------------------------------------------------------------------------- CPU: This iteration required 0.4 seconds. reference energy -198.65547568438924 Iteration Nr. 11 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.372461528368 a.u. reference energy -198.0269915164539 Iteration Nr. 11 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.404732266273 a.u. +++++++++++++ HEFF -199.02793721275685 0.20621385151733 0.20406468710400 -198.43172378272695 +++++++++++++ Mk-MRCCSD energy -199.09169867625917 +++++++++++++ Eigenvector -0.9553730474252666 0.29540199771389347 +++++++++++++ Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000470 0.0000014822 7 21 T2 AB 0.0000000006 0.0000013241 5 5 21 21 ------------------------------------------------------------------- The total correlation energy is -0.373772665174 a.u. Convergence information after 11 iterations: Largest element of residual vector : 0.14822275E-05. Largest element of DIIS residual : 0.70237847E-06. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000372-0.0000006565 8 22 T2 AB 0.0000000008-0.0000012372 8 7 11 11 ------------------------------------------------------------------- The total correlation energy is -0.404731987093 a.u. Convergence information after 11 iterations: Largest element of residual vector : -0.12371997E-05. Largest element of DIIS residual : 0.94229159E-06. CPU: This iteration required 0.4 seconds. reference energy -198.65547568438924 Iteration Nr. 12 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.372460975451 a.u. reference energy -198.0269915164539 Iteration Nr. 12 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.404732062593 a.u. +++++++++++++ HEFF -199.02793665984046 0.20621421831269 0.20406572001296 -198.43172357904731 +++++++++++++ Mk-MRCCSD energy -199.09169855183902 +++++++++++++ Eigenvector -0.9553726354545297 0.2954033300839148 +++++++++++++ Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000113-0.0000002168 7 21 T2 AB 0.0000000002-0.0000002335 9 9 21 21 ------------------------------------------------------------------- The total correlation energy is -0.373772901423 a.u. Convergence information after 12 iterations: Largest element of residual vector : -0.23348008E-06. Largest element of DIIS residual : 0.23762280E-06. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000162-0.0000002417 2 11 T2 AB 0.0000000003 0.0000003990 9 8 11 16 ------------------------------------------------------------------- The total correlation energy is -0.404732207224 a.u. Convergence information after 12 iterations: Largest element of residual vector : 0.39896342E-06. Largest element of DIIS residual : 0.31515713E-06. CPU: This iteration required 0.4 seconds. reference energy -198.65547568438924 Iteration Nr. 13 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.372460975026 a.u. reference energy -198.0269915164539 Iteration Nr. 13 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.404732206134 a.u. +++++++++++++ HEFF -199.02793665941522 0.20621434105600 0.20406566554521 -198.43172372258803 +++++++++++++ Mk-MRCCSD energy -199.09169858318666 +++++++++++++ Eigenvector -0.9553726435343727 0.2954033039526547 +++++++++++++ Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000016-0.0000000314 3 12 T2 AB 0.0000000001-0.0000001899 10 10 21 21 ------------------------------------------------------------------- The total correlation energy is -0.373772875309 a.u. Convergence information after 13 iterations: Largest element of residual vector : -0.18985153E-06. Largest element of DIIS residual : -0.20973630E-06. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000056 0.0000000964 5 18 T2 AB 0.0000000001-0.0000001668 9 9 11 11 ------------------------------------------------------------------- The total correlation energy is -0.404732259029 a.u. Convergence information after 13 iterations: Largest element of residual vector : -0.16676431E-06. Largest element of DIIS residual : -0.18647921E-06. CPU: This iteration required 0.4 seconds. reference energy -198.65547568438924 Iteration Nr. 14 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.372460972547 a.u. reference energy -198.0269915164539 Iteration Nr. 14 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.404732263632 a.u. +++++++++++++ HEFF -199.02793665693636 0.20621432868086 0.20406566640228 -198.43172378008640 +++++++++++++ Mk-MRCCSD energy -199.09169858274674 +++++++++++++ Eigenvector -0.9553726358653933 0.2954033287551285 +++++++++++++ Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000009 0.0000000167 4 16 T2 AB 0.0000000000-0.0000001614 9 9 21 21 ------------------------------------------------------------------- The total correlation energy is -0.373772872398 a.u. Convergence information after 14 iterations: Largest element of residual vector : -0.16136257E-06. Largest element of DIIS residual : -0.11057055E-06. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000009 0.0000000156 9 26 T2 AB 0.0000000000-0.0000001318 10 10 11 11 ------------------------------------------------------------------- The total correlation energy is -0.404732258881 a.u. Convergence information after 14 iterations: Largest element of residual vector : -0.13177292E-06. Largest element of DIIS residual : -0.11402680E-06. CPU: This iteration required 0.4 seconds. reference energy -198.65547568438924 Iteration Nr. 15 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.372460963973 a.u. reference energy -198.0269915164539 Iteration Nr. 15 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.404732262031 a.u. +++++++++++++ HEFF -199.02793664836224 0.20621433815566 0.20406565804056 -198.43172377848458 +++++++++++++ Mk-MRCCSD energy -199.09169857507592 +++++++++++++ Eigenvector -0.9553726385148404 0.29540332018647314 +++++++++++++ Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000006-0.0000000114 4 16 T2 AB 0.0000000000-0.0000000907 10 10 21 21 ------------------------------------------------------------------- The total correlation energy is -0.373772871792 a.u. Convergence information after 15 iterations: Largest element of residual vector : -0.90651853E-07. Largest element of DIIS residual : -0.31386311E-07. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 3 12 ] 0.01743 [ 3 13 ]-0.01503 [ 4 16 ]-0.01092 [ 5 18 ]-0.01092 [ 2 12 ] 0.00435 [ 7 22 ]-0.00415 [ 10 28 ]-0.00286 [ 9 26 ]-0.00286 [ 7 23 ] 0.00197 [ 7 21 ]-0.00191 [ 2 14 ]-0.00183 [ 7 25 ]-0.00165 [ 3 14 ] 0.00135 [ 5 19 ] 0.00087 [ 4 17 ] 0.00087 ----------------------------------------------------------------------------- Norm of T1AA vector ( 38 symmetry allowed elements): 0.0289411994. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 9 9 21 21]-0.04343 [ 10 10 21 21]-0.04343 [ 9 3 16 21] 0.03968 [ 3 9 21 16] 0.03968 [ 10 3 18 21] 0.03968 [ 3 10 21 18] 0.03968 [ 7 7 21 21]-0.03600 [ 3 3 22 21] 0.03269 [ 3 3 21 22] 0.03269 [ 2 2 21 21]-0.02905 [ 10 10 18 18]-0.02485 [ 9 9 16 16]-0.02485 [ 5 5 18 18]-0.02474 [ 4 4 16 16]-0.02474 [ 5 3 28 21] 0.02468 ----------------------------------------------------------------------------- Norm of T2AB vector ( 5584 symmetry allowed elements): 0.2498662682. ----------------------------------------------------------------------------- Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000006 0.0000000116 5 18 T2 AB 0.0000000000-0.0000000902 9 9 11 11 ------------------------------------------------------------------- The total correlation energy is -0.404732266646 a.u. Convergence information after 15 iterations: Largest element of residual vector : -0.90200403E-07. Largest element of DIIS residual : -0.60619395E-07. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 22 ]-0.03033 [ 4 16 ]-0.01892 [ 5 18 ]-0.01892 [ 10 28 ]-0.01155 [ 9 26 ]-0.01155 [ 8 23 ] 0.00871 [ 7 22 ]-0.00778 [ 7 25 ]-0.00496 [ 2 12 ] 0.00489 [ 4 17 ]-0.00451 [ 5 19 ]-0.00451 [ 9 27 ] 0.00373 [ 10 29 ] 0.00373 [ 8 25 ] 0.00352 [ 2 11 ]-0.00335 ----------------------------------------------------------------------------- Norm of T1AA vector ( 38 symmetry allowed elements): 0.0468153268. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 8 7 11 11] 0.06239 [ 7 8 11 11] 0.06239 [ 8 8 13 11] 0.04634 [ 8 8 11 13] 0.04634 [ 9 8 16 11] 0.03810 [ 8 9 11 16] 0.03810 [ 10 8 18 11] 0.03810 [ 8 10 11 18] 0.03810 [ 7 7 11 11]-0.03699 [ 2 2 11 11]-0.03419 [ 9 9 11 11]-0.03163 [ 10 10 11 11]-0.03163 [ 8 8 12 11]-0.03062 [ 8 8 11 12]-0.03062 [ 5 5 18 18]-0.02502 ----------------------------------------------------------------------------- Norm of T2AB vector ( 5584 symmetry allowed elements): 0.2670914036. ----------------------------------------------------------------------------- CPU: This iteration required 0.4 seconds. reference energy -198.65547568438924 Iteration Nr. 16 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.372460975578 a.u. reference energy -198.0269915164539 Iteration Nr. 16 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.404732271374 a.u. +++++++++++++ HEFF -199.02793665996739 0.20621433348955 0.20406564710202 -198.43172378782839 +++++++++++++ Mk-MRCCSD energy -199.09169858204947 +++++++++++++ Eigenvector -0.9553726426842452 0.29540330670207726 +++++++++++++ Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000004 0.0000000086 7 21 T2 AB 0.0000000000 0.0000000241 4 4 21 21 ------------------------------------------------------------------- The total correlation energy is -0.373772873932 a.u. Convergence information after 16 iterations: Largest element of residual vector : 0.24127196E-07. Largest element of DIIS residual : 0.10717992E-07. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000005-0.0000000100 4 16 T2 AB 0.0000000000-0.0000000463 10 10 11 11 ------------------------------------------------------------------- The total correlation energy is -0.404732266191 a.u. Convergence information after 16 iterations: Largest element of residual vector : -0.46256495E-07. Largest element of DIIS residual : 0.19067863E-07. CPU: This iteration required 0.4 seconds. reference energy -198.65547568438924 Iteration Nr. 17 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.372460976423 a.u. reference energy -198.0269915164539 Iteration Nr. 17 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.404732266398 a.u. +++++++++++++ HEFF -199.02793666081223 0.20621433077417 0.20406565167214 -198.43172378285220 +++++++++++++ Mk-MRCCSD energy -199.09169858291799 +++++++++++++ Eigenvector -0.9553726415554842 0.295403310352637 +++++++++++++ Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000001-0.0000000028 4 16 T2 AB 0.0000000000 0.0000000060 5 5 21 21 ------------------------------------------------------------------- The total correlation energy is -0.373772876471 a.u. Convergence information after 17 iterations: Largest element of residual vector : 0.60275216E-08. Largest element of DIIS residual : -0.26232600E-08. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000002-0.0000000049 7 22 T2 AB 0.0000000000-0.0000000149 10 10 11 11 ------------------------------------------------------------------- The total correlation energy is -0.404732267633 a.u. Convergence information after 17 iterations: Largest element of residual vector : -0.14862121E-07. Largest element of DIIS residual : -0.52251322E-08. CPU: This iteration required 0.4 seconds. reference energy -198.65547568438924 Iteration Nr. 18 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.372460977759 a.u. reference energy -198.0269915164539 Iteration Nr. 18 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.404732267760 a.u. +++++++++++++ HEFF -199.02793666214859 0.20621433012206 0.20406565249735 -198.43172378421377 +++++++++++++ Mk-MRCCSD energy -199.09169858430784 +++++++++++++ Eigenvector -0.9553726412219241 0.2954033114314136 +++++++++++++ Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000001 0.0000000008 7 21 T2 AB 0.0000000000 0.0000000013 5 5 21 21 ------------------------------------------------------------------- The total correlation energy is -0.373772877261 a.u. Convergence information after 18 iterations: Largest element of residual vector : 0.12556846E-08. Largest element of DIIS residual : -0.59867419E-09. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000001-0.0000000018 4 16 T2 AB 0.0000000000 0.0000000021 5 5 11 11 ------------------------------------------------------------------- The total correlation energy is -0.404732267846 a.u. Convergence information after 18 iterations: Largest element of residual vector : 0.21473855E-08. Largest element of DIIS residual : -0.15271094E-08. CPU: This iteration required 0.4 seconds. reference energy -198.65547568438924 Iteration Nr. 19 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.372460978060 a.u. reference energy -198.0269915164539 Iteration Nr. 19 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.404732268026 a.u. +++++++++++++ HEFF -199.02793666244901 0.20621433005928 0.20406565331674 -198.43172378447986 +++++++++++++ Mk-MRCCSD energy -199.091698584821 +++++++++++++ Eigenvector -0.9553726409183839 0.295403312413102 +++++++++++++ Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000-0.0000000003 7 21 T2 AB 0.0000000000 0.0000000003 10 3 21 18 ------------------------------------------------------------------- The total correlation energy is -0.373772877542 a.u. Convergence information after 19 iterations: Largest element of residual vector : -0.30145386E-09. Largest element of DIIS residual : 0.18296250E-09. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000-0.0000000008 2 11 T2 AB 0.0000000000-0.0000000005 8 7 11 11 ------------------------------------------------------------------- The total correlation energy is -0.404732268129 a.u. Convergence information after 19 iterations: Largest element of residual vector : -0.77503548E-09. Largest element of DIIS residual : -0.50751322E-09. CPU: This iteration required 0.4 seconds. reference energy -198.65547568438924 Iteration Nr. 20 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.372460978128 a.u. reference energy -198.0269915164539 Iteration Nr. 20 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.404732268170 a.u. +++++++++++++ HEFF -199.02793666251705 0.20621433025639 0.20406565327099 -198.43172378462370 +++++++++++++ Mk-MRCCSD energy -199.09169858493826 +++++++++++++ Eigenvector -0.9553726409337147 0.2954033123635204 +++++++++++++ Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000-0.0000000001 7 21 T2 AB 0.0000000000 0.0000000001 9 3 21 16 ------------------------------------------------------------------- The total correlation energy is -0.373772877551 a.u. Convergence information after 20 iterations: Largest element of residual vector : -0.87333910E-10. Largest element of DIIS residual : -0.88595179E-10. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 3 12 ] 0.01743 [ 3 13 ]-0.01503 [ 4 16 ]-0.01092 [ 5 18 ]-0.01092 [ 2 12 ] 0.00435 [ 7 22 ]-0.00415 [ 10 28 ]-0.00286 [ 9 26 ]-0.00286 [ 7 23 ] 0.00197 [ 7 21 ]-0.00191 [ 2 14 ]-0.00183 [ 7 25 ]-0.00165 [ 3 14 ] 0.00135 [ 5 19 ] 0.00087 [ 4 17 ] 0.00087 ----------------------------------------------------------------------------- Norm of T1AA vector ( 38 symmetry allowed elements): 0.0289412118. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 9 9 21 21]-0.04343 [ 10 10 21 21]-0.04343 [ 9 3 16 21] 0.03968 [ 3 9 21 16] 0.03968 [ 10 3 18 21] 0.03968 [ 3 10 21 18] 0.03968 [ 7 7 21 21]-0.03600 [ 3 3 22 21] 0.03269 [ 3 3 21 22] 0.03269 [ 2 2 21 21]-0.02905 [ 9 9 16 16]-0.02485 [ 10 10 18 18]-0.02485 [ 5 5 18 18]-0.02474 [ 4 4 16 16]-0.02474 [ 5 3 28 21] 0.02468 ----------------------------------------------------------------------------- Norm of T2AB vector ( 5584 symmetry allowed elements): 0.2498663031. ----------------------------------------------------------------------------- Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000001 5 18 T2 AB 0.0000000000 0.0000000002 9 8 11 16 ------------------------------------------------------------------- The total correlation energy is -0.404732268224 a.u. Convergence information after 20 iterations: Largest element of residual vector : 0.16570783E-09. Largest element of DIIS residual : -0.14442122E-09. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 22 ]-0.03033 [ 4 16 ]-0.01892 [ 5 18 ]-0.01892 [ 10 28 ]-0.01155 [ 9 26 ]-0.01155 [ 8 23 ] 0.00871 [ 7 22 ]-0.00778 [ 7 25 ]-0.00496 [ 2 12 ] 0.00489 [ 4 17 ]-0.00451 [ 5 19 ]-0.00451 [ 9 27 ] 0.00373 [ 10 29 ] 0.00373 [ 8 25 ] 0.00352 [ 2 11 ]-0.00335 ----------------------------------------------------------------------------- Norm of T1AA vector ( 38 symmetry allowed elements): 0.0468153304. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 8 7 11 11] 0.06239 [ 7 8 11 11] 0.06239 [ 8 8 13 11] 0.04634 [ 8 8 11 13] 0.04634 [ 9 8 16 11] 0.03810 [ 8 9 11 16] 0.03810 [ 10 8 18 11] 0.03810 [ 8 10 11 18] 0.03810 [ 7 7 11 11]-0.03699 [ 2 2 11 11]-0.03419 [ 9 9 11 11]-0.03163 [ 10 10 11 11]-0.03163 [ 8 8 12 11]-0.03062 [ 8 8 11 12]-0.03062 [ 5 5 18 18]-0.02502 ----------------------------------------------------------------------------- Norm of T2AB vector ( 5584 symmetry allowed elements): 0.2670914187. ----------------------------------------------------------------------------- CPU: This iteration required 0.4 seconds. reference energy -198.65547568438924 Iteration Nr. 21 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.372460978153 a.u. reference energy -198.0269915164539 Iteration Nr. 21 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.404732268229 a.u. +++++++++++++ HEFF -199.02793666254232 0.20621433025710 0.20406565327366 -198.43172378468284 +++++++++++++ Mk-MRCCSD energy -199.09169858496747 +++++++++++++ Eigenvector -0.9553726409288429 0.2954033123792762 +++++++++++++ Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000-0.0000000000 7 21 T2 AB 0.0000000000-0.0000000001 10 10 21 21 ------------------------------------------------------------------- The total correlation energy is -0.373772877561 a.u. Convergence information after 21 iterations: Largest element of residual vector : -0.52933991E-10. Largest element of DIIS residual : -0.48199969E-10. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000-0.0000000001 2 11 T2 AB 0.0000000000-0.0000000001 9 9 11 11 ------------------------------------------------------------------- The total correlation energy is -0.404732268225 a.u. Convergence information after 21 iterations: Largest element of residual vector : -0.74144038E-10. Largest element of DIIS residual : -0.46545075E-10. CPU: This iteration required 0.4 seconds. reference energy -198.65547568438924 Iteration Nr. 22 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.372460978160 a.u. reference energy -198.0269915164539 Iteration Nr. 22 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.404732268227 a.u. +++++++++++++ HEFF -199.02793666254905 0.20621433027060 0.20406565326264 -198.43172378468131 +++++++++++++ Mk-MRCCSD energy -199.09169858497415 +++++++++++++ Eigenvector -0.9553726409343823 0.295403312361361 +++++++++++++ Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000-0.0000000000 7 21 T2 AB 0.0000000000-0.0000000000 10 10 21 21 ------------------------------------------------------------------- The total correlation energy is -0.373772877556 a.u. Convergence information after 22 iterations: Largest element of residual vector : -0.36190169E-10. Largest element of DIIS residual : -0.28456477E-10. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 4 16 T2 AB 0.0000000000-0.0000000000 9 9 11 11 ------------------------------------------------------------------- The total correlation energy is -0.404732268231 a.u. Convergence information after 22 iterations: Largest element of residual vector : -0.36757937E-10. Largest element of DIIS residual : -0.32458574E-10. CPU: This iteration required 0.4 seconds. reference energy -198.65547568438924 Iteration Nr. 23 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.372460978163 a.u. reference energy -198.0269915164539 Iteration Nr. 23 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.404732268231 a.u. +++++++++++++ HEFF -199.02793666255175 0.20621433027101 0.20406565325619 -198.43172378468452 +++++++++++++ Mk-MRCCSD energy -199.09169858497518 +++++++++++++ Eigenvector -0.9553726409367426 0.29540331235372774 +++++++++++++ Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000-0.0000000000 7 22 T2 AB 0.0000000000-0.0000000000 9 9 21 21 ------------------------------------------------------------------- The total correlation energy is -0.373772877554 a.u. Convergence information after 23 iterations: Largest element of residual vector : -0.21824584E-10. Largest element of DIIS residual : 0.16273924E-10. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 7 22 T2 AB 0.0000000000-0.0000000000 10 10 11 11 ------------------------------------------------------------------- The total correlation energy is -0.404732268228 a.u. Convergence information after 23 iterations: Largest element of residual vector : -0.23917174E-10. Largest element of DIIS residual : -0.17889002E-10. CPU: This iteration required 0.4 seconds. reference energy -198.65547568438924 Iteration Nr. 24 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.372460978164 a.u. reference energy -198.0269915164539 Iteration Nr. 24 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.404732268228 a.u. +++++++++++++ HEFF -199.02793666255295 0.20621433027050 0.20406565325528 -198.43172378468176 +++++++++++++ Mk-MRCCSD energy -199.0916985849756 +++++++++++++ Eigenvector -0.95537264093752 0.29540331235121337 +++++++++++++ Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 7 21 T2 AB 0.0000000000 0.0000000000 4 4 21 21 ------------------------------------------------------------------- The total correlation energy is -0.373772877553 a.u. Convergence information after 24 iterations: Largest element of residual vector : 0.11741309E-10. Largest element of DIIS residual : 0.81076181E-11. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000-0.0000000000 7 22 T2 AB 0.0000000000-0.0000000000 10 10 11 11 ------------------------------------------------------------------- The total correlation energy is -0.404732268228 a.u. Convergence information after 24 iterations: Largest element of residual vector : -0.13859448E-10. Largest element of DIIS residual : -0.56937929E-11. CPU: This iteration required 0.4 seconds. reference energy -198.65547568438924 Iteration Nr. 25 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.372460978165 a.u. reference energy -198.0269915164539 Iteration Nr. 25 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.404732268228 a.u. +++++++++++++ HEFF -199.02793666255405 0.20621433026998 0.20406565325519 -198.43172378468199 +++++++++++++ Mk-MRCCSD energy -199.09169858497648 +++++++++++++ Eigenvector -0.9553726409376339 0.2954033123508452 +++++++++++++ Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 7 21 T2 AB 0.0000000000 0.0000000000 4 4 21 21 ------------------------------------------------------------------- The total correlation energy is -0.373772877554 a.u. Convergence information after 25 iterations: Largest element of residual vector : 0.56013007E-11. Largest element of DIIS residual : 0.18530266E-11. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 3 12 ] 0.01743 [ 3 13 ]-0.01503 [ 4 16 ]-0.01092 [ 5 18 ]-0.01092 [ 2 12 ] 0.00435 [ 7 22 ]-0.00415 [ 10 28 ]-0.00286 [ 9 26 ]-0.00286 [ 7 23 ] 0.00197 [ 7 21 ]-0.00191 [ 2 14 ]-0.00183 [ 7 25 ]-0.00165 [ 3 14 ] 0.00135 [ 5 19 ] 0.00087 [ 4 17 ] 0.00087 ----------------------------------------------------------------------------- Norm of T1AA vector ( 38 symmetry allowed elements): 0.0289412118. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 9 9 21 21]-0.04343 [ 10 10 21 21]-0.04343 [ 9 3 16 21] 0.03968 [ 3 9 21 16] 0.03968 [ 10 3 18 21] 0.03968 [ 3 10 21 18] 0.03968 [ 7 7 21 21]-0.03600 [ 3 3 22 21] 0.03269 [ 3 3 21 22] 0.03269 [ 2 2 21 21]-0.02905 [ 10 10 18 18]-0.02485 [ 9 9 16 16]-0.02485 [ 5 5 18 18]-0.02474 [ 4 4 16 16]-0.02474 [ 5 3 28 21] 0.02468 ----------------------------------------------------------------------------- Norm of T2AB vector ( 5584 symmetry allowed elements): 0.2498663032. ----------------------------------------------------------------------------- Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000-0.0000000000 5 18 T2 AB 0.0000000000-0.0000000000 9 9 11 11 ------------------------------------------------------------------- The total correlation energy is -0.404732268228 a.u. Convergence information after 25 iterations: Largest element of residual vector : -0.45741258E-11. Largest element of DIIS residual : 0.12112722E-11. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 8 22 ]-0.03033 [ 4 16 ]-0.01892 [ 5 18 ]-0.01892 [ 10 28 ]-0.01155 [ 9 26 ]-0.01155 [ 8 23 ] 0.00871 [ 7 22 ]-0.00778 [ 7 25 ]-0.00496 [ 2 12 ] 0.00489 [ 4 17 ]-0.00451 [ 5 19 ]-0.00451 [ 9 27 ] 0.00373 [ 10 29 ] 0.00373 [ 8 25 ] 0.00352 [ 2 11 ]-0.00335 ----------------------------------------------------------------------------- Norm of T1AA vector ( 38 symmetry allowed elements): 0.0468153305. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 8 7 11 11] 0.06239 [ 7 8 11 11] 0.06239 [ 8 8 13 11] 0.04634 [ 8 8 11 13] 0.04634 [ 9 8 16 11] 0.03810 [ 8 9 11 16] 0.03810 [ 10 8 18 11] 0.03810 [ 8 10 11 18] 0.03810 [ 7 7 11 11]-0.03699 [ 2 2 11 11]-0.03419 [ 9 9 11 11]-0.03163 [ 10 10 11 11]-0.03163 [ 8 8 12 11]-0.03062 [ 8 8 11 12]-0.03062 [ 5 5 18 18]-0.02502 ----------------------------------------------------------------------------- Norm of T2AB vector ( 5584 symmetry allowed elements): 0.2670914187. ----------------------------------------------------------------------------- CPU: This iteration required 0.4 seconds. reference energy -198.65547568438924 Iteration Nr. 26 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.372460978165 a.u. reference energy -198.0269915164539 Iteration Nr. 26 Generation of Intermediates required 0.0 seconds. Construction of Hbar(ab,ij) and Hbar(a,i) required 0.0 seconds. The total correlation energy is -0.404732268228 a.u. +++++++++++++ HEFF -199.02793666255403 0.20621433026970 0.20406565325614 -198.43172378468239 +++++++++++++ Mk-MRCCSD energy -199.09169858497668 +++++++++++++ Eigenvector -0.9553726409372224 0.2954033123521756 +++++++++++++ Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000000 7 22 T2 AB 0.0000000000 0.0000000000 5 5 21 21 ------------------------------------------------------------------- The total correlation energy is -0.373772877555 a.u. Convergence information after 26 iterations: Largest element of residual vector : 0.94989294E-12. Largest element of DIIS residual : -0.58999134E-12. Amplitude equations converged in 26 iterations. Amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000-0.0000000000 4 16 T2 AB 0.0000000000-0.0000000000 9 9 11 11 ------------------------------------------------------------------- The total correlation energy is -0.404732268229 a.u. Convergence information after 26 iterations: Largest element of residual vector : -0.89281707E-12. Largest element of DIIS residual : -0.38948526E-12. Amplitude equations converged in 26 iterations. ++++++++++ Total Mk-MRCCSD Energy: -199.09169858497668 ++++++++++ @CHECKOUT-I, Total execution time : 9.2775 seconds. 12 seconds walltime passed in runit xecc 0 Thu Apr 3 09:42:10 CEST 2008