************************************************************************* 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 ROHF [ 2] *** 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 A 1, 2, B 1, 2, CHARGE ICHRGE 0 *** MULTIPLICTY IMULTP 2 *** CPHF_CONVER ICPHFT 10D- 12 *** CPHF_MAXCYC ICPHFC 64 cycles INCORE INCORE OFF [ 0] *** MEMORY_SIZE IMEMSZ 6500000 words FILE_RECSIZ IFLREC 4096 words NON-HF INONHF ON [ 1] *** 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 PVTZ [ 14] *** 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 VCC [ 0] *** OPEN-SHELL IOPEN SR-CC [ 3] *** 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] *** ------------------------------------------------------------------- 2 entries found in Z-matrix Job Title : Spin-restricted CCSD calculation for CN 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) -------------------------------------------------------------------------------- C N 1 R *Initial values for internal coordinates* Name Value R 2.214381 -------------------------------------------------------------------------------- 1 C 6 12.00000 2 N 7 14.00307 Rotational constants (in cm-1): 1.8998087103 1.8998087103 Rotational constants (in MHz): 56954.8402786213 56954.8402786213 ******************************************************************************** The full molecular point group is CXv . The largest Abelian subgroup of the full molecular point group is C2v . The computational point group is C2v . ******************************************************************************** -------------------------------------------------------------------------------- Analysis of internal coordinates specified by Z-matrix -------------------------------------------------------------------------------- *The nuclear repulsion energy is 18.96693 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 ---------------------------------------------------------------- C 6 0.00000000 0.00000000 1.19247977 N 7 0.00000000 0.00000000 -1.02190114 ---------------------------------------------------------------- Interatomic distance matrix (Angstroms) C N [ 1] [ 2] C [ 1] 0.00000 N [ 2] 1.17180 0.00000 Rotational constants (in cm-1): 1.8998087103 0.0000000000 Rotational constants (in MHz): 56954.8402786213 0.0000000000 There are 60 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 : 18.9669264910 a.u. required memory for a1 array 4040514 words required memory for a2 array 2140616 words GETMEM: Allocated 31 MB of memory in. @MOLECU-I, One electron integrals required 0.07000 seconds. @TWOEL-I, 41948 integrals of symmetry type I I I I @TWOEL-I, 137106 integrals of symmetry type I J I J @TWOEL-I, 77503 integrals of symmetry type I I J J @TWOEL-I, 79673 integrals of symmetry type I J K L @TWOEL-I, Total number of 2-e integrals 336230. @MOLECU-I, Two electron integrals required 2.51000 seconds. @CHECKOUT-I, Total execution time : 2.7000 seconds. in runit xvmol 0 GETMEM: Allocated 24 MB of memory in. @CHECKOUT-I, Total execution time : 0.0100 seconds. in runit xvmol2ja 0 There are 60 functions in the AO basis. There are 4 irreducible representations. Irrep # of functions 1 26 2 14 3 14 4 6 Parameters for SCF calculation: SCF reference function: ROHF Maximum number of iterations: 150 Full symmetry point group: CXv Computational point group: C2v Initial density matrix: CORE SCF convergence tolerance: 10**(-10) DIIS convergence acceleration: ON Latest start for DIIS: 8 DIIS order: 6 Memory information: 277283 words required. Fock matrices are constructed from AO integral file. GETMEM: Allocated 1 MB of memory in. Initialization and symmetry analysis required 0.000 seconds. @INITGES-I, Occupancies from core Hamiltonian: Alpha population by irrep: 5 1 1 0 Beta population by irrep: 4 1 1 0 -------------------------------------------------------------------- Iteration Total Energy Largest Density Difference -------------------------------------------------------------------- processed 41948 ao basis integrals from 70 buffers. processed 77503 ao basis integrals from 130 buffers. processed 137106 ao basis integrals from 229 buffers. 0 18.9669264910 0.0000000000D+00 current occupation vector 5 1 1 0 4 1 1 0 processed 41948 ao basis integrals from 70 buffers. processed 77503 ao basis integrals from 130 buffers. processed 137106 ao basis integrals from 229 buffers. 1 -76.3417663172 0.7350921808D+01 current occupation vector 5 1 1 0 4 1 1 0 processed 41948 ao basis integrals from 70 buffers. processed 77503 ao basis integrals from 130 buffers. processed 137106 ao basis integrals from 229 buffers. 2 -82.8621341894 0.7334397187D+01 current occupation vector 5 1 1 0 4 1 1 0 processed 41948 ao basis integrals from 70 buffers. processed 77503 ao basis integrals from 130 buffers. processed 137106 ao basis integrals from 229 buffers. 3 -84.6120436081 0.2834272132D+01 current occupation vector 5 1 1 0 4 1 1 0 processed 41948 ao basis integrals from 70 buffers. processed 77503 ao basis integrals from 130 buffers. processed 137106 ao basis integrals from 229 buffers. 4 -83.7691541819 0.2831367700D+01 current occupation vector 5 1 1 0 4 1 1 0 processed 41948 ao basis integrals from 70 buffers. processed 77503 ao basis integrals from 130 buffers. processed 137106 ao basis integrals from 229 buffers. 5 -85.0068960927 0.2463949312D+01 current occupation vector 5 1 1 0 4 1 1 0 processed 41948 ao basis integrals from 70 buffers. processed 77503 ao basis integrals from 130 buffers. processed 137106 ao basis integrals from 229 buffers. 6 -83.8122441339 0.2457899705D+01 current occupation vector 5 1 1 0 4 1 1 0 processed 41948 ao basis integrals from 70 buffers. processed 77503 ao basis integrals from 130 buffers. processed 137106 ao basis integrals from 229 buffers. 7 -85.0509132771 0.2429396732D+01 current occupation vector 5 1 1 0 4 1 1 0 processed 41948 ao basis integrals from 70 buffers. processed 77503 ao basis integrals from 130 buffers. processed 137106 ao basis integrals from 229 buffers. 8 -83.8218831907 0.2428705832D+01 current occupation vector 5 1 1 0 4 1 1 0 processed 41948 ao basis integrals from 70 buffers. processed 77503 ao basis integrals from 130 buffers. processed 137106 ao basis integrals from 229 buffers. 9 -91.7803855622 0.1889133884D+01 current occupation vector 5 1 1 0 4 1 1 0 processed 41948 ao basis integrals from 70 buffers. processed 77503 ao basis integrals from 130 buffers. processed 137106 ao basis integrals from 229 buffers. 10 -92.1706003313 0.2442905755D+00 current occupation vector 5 1 1 0 4 1 1 0 processed 41948 ao basis integrals from 70 buffers. processed 77503 ao basis integrals from 130 buffers. processed 137106 ao basis integrals from 229 buffers. 11 -92.2165323764 0.1024121787D+00 current occupation vector 5 1 1 0 4 1 1 0 processed 41948 ao basis integrals from 70 buffers. processed 77503 ao basis integrals from 130 buffers. processed 137106 ao basis integrals from 229 buffers. 12 -92.2173682502 0.1341715638D-01 current occupation vector 5 1 1 0 4 1 1 0 processed 41948 ao basis integrals from 70 buffers. processed 77503 ao basis integrals from 130 buffers. processed 137106 ao basis integrals from 229 buffers. 13 -92.2174572450 0.1035304207D-01 current occupation vector 5 1 1 0 4 1 1 0 processed 41948 ao basis integrals from 70 buffers. processed 77503 ao basis integrals from 130 buffers. processed 137106 ao basis integrals from 229 buffers. 14 -92.2174716760 0.5266680183D-02 current occupation vector 5 1 1 0 4 1 1 0 processed 41948 ao basis integrals from 70 buffers. processed 77503 ao basis integrals from 130 buffers. processed 137106 ao basis integrals from 229 buffers. 15 -92.2174727533 0.1304287089D-02 current occupation vector 5 1 1 0 4 1 1 0 processed 41948 ao basis integrals from 70 buffers. processed 77503 ao basis integrals from 130 buffers. processed 137106 ao basis integrals from 229 buffers. 16 -92.2174728142 0.3186311088D-03 current occupation vector 5 1 1 0 4 1 1 0 processed 41948 ao basis integrals from 70 buffers. processed 77503 ao basis integrals from 130 buffers. processed 137106 ao basis integrals from 229 buffers. 17 -92.2174728156 0.4447152569D-04 current occupation vector 5 1 1 0 4 1 1 0 processed 41948 ao basis integrals from 70 buffers. processed 77503 ao basis integrals from 130 buffers. processed 137106 ao basis integrals from 229 buffers. 18 -92.2174728157 0.4632518509D-05 current occupation vector 5 1 1 0 4 1 1 0 processed 41948 ao basis integrals from 70 buffers. processed 77503 ao basis integrals from 130 buffers. processed 137106 ao basis integrals from 229 buffers. 19 -92.2174728157 0.8396039143D-06 current occupation vector 5 1 1 0 4 1 1 0 processed 41948 ao basis integrals from 70 buffers. processed 77503 ao basis integrals from 130 buffers. processed 137106 ao basis integrals from 229 buffers. 20 -92.2174728157 0.1348699838D-06 current occupation vector 5 1 1 0 4 1 1 0 processed 41948 ao basis integrals from 70 buffers. processed 77503 ao basis integrals from 130 buffers. processed 137106 ao basis integrals from 229 buffers. 21 -92.2174728157 0.1782498932D-07 current occupation vector 5 1 1 0 4 1 1 0 processed 41948 ao basis integrals from 70 buffers. processed 77503 ao basis integrals from 130 buffers. processed 137106 ao basis integrals from 229 buffers. 22 -92.2174728157 0.4101686546D-08 current occupation vector 5 1 1 0 4 1 1 0 processed 41948 ao basis integrals from 70 buffers. processed 77503 ao basis integrals from 130 buffers. processed 137106 ao basis integrals from 229 buffers. 23 -92.2174728157 0.8042868316D-09 current occupation vector 5 1 1 0 4 1 1 0 processed 41948 ao basis integrals from 70 buffers. processed 77503 ao basis integrals from 130 buffers. processed 137106 ao basis integrals from 229 buffers. 24 -92.2174728157 0.1953226469D-09 current occupation vector 5 1 1 0 4 1 1 0 SCF has converged. processed 41948 ao basis integrals from 70 buffers. processed 77503 ao basis integrals from 130 buffers. processed 137106 ao basis integrals from 229 buffers. 25 -92.2174728157 0.4265490738D-10 Eigenvector printing suppressed. The average multiplicity is 2.0000000 The expectation value of S**2 is 0.7500000 @PUTMOS-I, Writing converged MOs to NEWMOS. @PUTMOS-I, Symmetry 1 Full 6 Partial 2 @PUTMOS-I, Symmetry 2 Full 3 Partial 2 @PUTMOS-I, Symmetry 3 Full 3 Partial 2 @PUTMOS-I, Symmetry 4 Full 1 Partial 2 @PRJDEN-I, Analyzing reference function density. Trace of projected alpha density matrix = 1.000000000 Trace of projected beta density matrix = 1.000000000 Alpha part of wavefunction is symmetric. Beta part of wavefunction is symmetric. ORBITAL EIGENVALUES (ALPHA) (1H = 27.2116089 eV) MO # E(hartree) E(eV) FULLSYM COMPSYM ---- -------------------- -------------------- ------- --------- 1 1 -15.6310712830 -425.3465982338 SG+ A1 (1) 2 2 -11.3687302292 -309.3614405368 SG+ A1 (1) 3 3 -1.2661993818 -34.4553223505 SG+ A1 (1) 4 5 -0.6653372369 -18.1048966689 SG+ A1 (1) 5 4 -0.6524061984 -17.7530223049 SG+ A1 (1) 6 27 -0.5219321030 -14.2026122526 PI B1 (2) 7 41 -0.5219321030 -14.2026122526 PI B2 (3) +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 8 28 0.1420812629 3.8662597574 PI B1 (2) 9 42 0.1420812629 3.8662597574 PI B2 (3) 10 6 0.2710425552 7.3755040028 SG+ A1 (1) 11 7 0.3818143362 10.3897823833 SG+ A1 (1) 12 43 0.4288040777 11.6684488528 PI B2 (3) 13 29 0.4288040777 11.6684488528 PI B1 (2) 14 8 0.6118403602 16.6491605837 SG+ A1 (1) 15 30 0.7066603288 19.2293644833 PI B1 (2) 16 44 0.7066603288 19.2293644833 PI B2 (3) 17 9 0.7937614824 21.5995270078 DE A1 (1) 18 55 0.7937614824 21.5995270078 DE A2 (4) 19 10 0.8094588720 22.0266782350 SG+ A1 (1) 20 45 1.0186408287 27.7188558260 PI B2 (3) 21 31 1.0186408287 27.7188558260 PI B1 (2) 22 11 1.0861804675 29.5567180630 SG+ A1 (1) 23 12 1.4005455782 38.1110985025 DE A1 (1) 24 56 1.4005455782 38.1110985025 DE A2 (4) 25 13 1.5308378510 41.6565608701 SG+ A1 (1) 26 46 1.7688634524 48.1336204395 PI B2 (3) 27 32 1.7688634524 48.1336204395 PI B1 (2) 28 14 2.0321974586 55.2993624231 SG+ A1 (1) 29 33 2.3018808043 62.6378801510 PI B1 (2) 30 47 2.3018808043 62.6378801510 PI B2 (3) 31 15 2.5170197957 68.4921582410 SG+ A1 (1) 32 34 2.9030568457 78.9968474612 PH B1 (2) 33 48 2.9030568457 78.9968474612 PH B2 (3) 34 16 3.0189867127 82.1514856602 DE A1 (1) 35 57 3.0189867127 82.1514856602 DE A2 (4) 36 17 3.0865823104 83.9908706269 SG+ A1 (1) 37 49 3.1352356882 85.3148073155 PI B2 (3) 38 35 3.1352356882 85.3148073155 PI B1 (2) 39 18 3.2283841043 87.8495255830 DE A1 (1) 40 58 3.2283841043 87.8495255830 DE A2 (4) 41 36 3.2988017445 89.7657028653 PI B1 (2) 42 50 3.2988017445 89.7657028653 PI B2 (3) 43 19 3.4396090299 93.5972956461 SG+ A1 (1) 44 51 3.7453466882 101.9169092240 PI B2 (3) 45 37 3.7453466882 101.9169092240 PI B1 (2) 46 20 4.2847308376 116.5944197384 SG+ A1 (1) 47 38 4.3025171891 117.0784149780 PH B1 (2) 48 52 4.3025171891 117.0784149780 PH B2 (3) 49 59 4.7932625401 130.4323855325 DE A2 (4) 50 21 4.7932625401 130.4323855325 DE A1 (1) 51 60 4.9646250007 135.0954337881 DE A2 (4) 52 22 4.9646250007 135.0954337881 DE A1 (1) 53 53 5.2486194474 142.8233795979 PI B2 (3) 54 39 5.2486194474 142.8233795979 PI B1 (2) 55 23 5.4222937190 147.5493359503 SG+ A1 (1) 56 24 5.7851365903 157.4228742524 SG+ A1 (1) 57 54 5.9391344032 161.6134025050 PI B2 (3) 58 40 5.9391344032 161.6134025050 PI B1 (2) 59 25 6.4301225671 174.9739803896 SG+ A1 (1) 60 26 13.0778833551 355.8702469260 SG+ A1 (1) ORBITAL EIGENVALUES ( BETA) (1H = 27.2116089 eV) MO # E(hartree) E(eV) FULLSYM COMPSYM ---- -------------------- -------------------- ------- --------- 1 1 -15.6264751435 -425.2215298823 SG+ A1 (1) 2 2 -11.3380889325 -308.5276415548 SG+ A1 (1) 3 3 -1.2266063582 -33.3779324763 SG+ A1 (1) 4 4 -0.6030721925 -16.4105646337 SG+ A1 (1) 5 27 -0.5005524341 -13.6208370633 PI B1 (2) 6 41 -0.5005524341 -13.6208370633 PI B2 (3) +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 7 5 -0.0158879383 -0.4323363640 SG+ A1 (1) 8 28 0.1814354901 4.9371515944 PI B1 (2) 9 42 0.1814354901 4.9371515944 PI B2 (3) 10 6 0.2818317554 7.6690955010 SG+ A1 (1) 11 7 0.4422239798 12.0336259780 SG+ A1 (1) 12 43 0.4450012452 12.1091998394 PI B2 (3) 13 29 0.4450012452 12.1091998394 PI B1 (2) 14 8 0.6207449858 16.8914697707 SG+ A1 (1) 15 44 0.7156819970 19.4748585884 PI B2 (3) 16 30 0.7156819970 19.4748585884 PI B1 (2) 17 9 0.8083233113 21.9957778011 DE A1 (1) 18 55 0.8083233113 21.9957778011 DE A2 (4) 19 10 0.8749370782 23.8084455729 SG+ A1 (1) 20 45 1.0564909476 28.7488184587 PI B2 (3) 21 31 1.0564909476 28.7488184587 PI B1 (2) 22 11 1.0939434996 29.7679626553 SG+ A1 (1) 23 12 1.4059966599 38.2594312061 DE A1 (1) 24 56 1.4059966599 38.2594312061 DE A2 (4) 25 13 1.5750075151 42.8584884935 SG+ A1 (1) 26 46 1.7811947735 48.4691755275 PI B2 (3) 27 32 1.7811947735 48.4691755275 PI B1 (2) 28 14 2.0599142413 56.0535806737 SG+ A1 (1) 29 33 2.3172720537 63.0567008101 PI B1 (2) 30 47 2.3172720537 63.0567008101 PI B2 (3) 31 15 2.5789017501 70.1760657807 SG+ A1 (1) 32 34 2.9170597098 79.3778879224 PH B1 (2) 33 48 2.9170597098 79.3778879224 PH B2 (3) 34 57 3.0336301809 82.5499579903 DE A2 (4) 35 16 3.0336301809 82.5499579903 DE A1 (1) 36 17 3.1236023055 84.9982442540 SG+ A1 (1) 37 35 3.1886332015 86.7678395628 PI B1 (2) 38 49 3.1886332015 86.7678395628 PI B2 (3) 39 18 3.2626616439 88.7822725824 DE A1 (1) 40 58 3.2626616439 88.7822725824 DE A2 (4) 41 36 3.3198408853 90.3382117375 PI B1 (2) 42 50 3.3198408853 90.3382117375 PI B2 (3) 43 19 3.5086819814 95.4768817844 SG+ A1 (1) 44 51 3.7682486970 102.5401097317 PI B2 (3) 45 37 3.7682486970 102.5401097317 PI B1 (2) 46 38 4.3039243046 117.1167048560 PH B1 (2) 47 52 4.3039243046 117.1167048560 PH B2 (3) 48 20 4.3042336208 117.1251218460 SG+ A1 (1) 49 59 4.7997865816 130.6099151980 DE A2 (4) 50 21 4.7997865816 130.6099151980 DE A1 (1) 51 60 4.9672645345 135.1672597508 DE A2 (4) 52 22 4.9672645345 135.1672597508 DE A1 (1) 53 53 5.2579023750 143.0759829923 PI B2 (3) 54 39 5.2579023750 143.0759829923 PI B1 (2) 55 23 5.4433231216 148.1215798278 SG+ A1 (1) 56 24 5.7994242474 157.8116643877 SG+ A1 (1) 57 54 5.9534952874 162.0041852706 PI B2 (3) 58 40 5.9534952874 162.0041852706 PI B1 (2) 59 25 6.4409093764 175.2675068257 SG+ A1 (1) 60 26 13.0927763879 356.2755103090 SG+ A1 (1) VSCF finished. @CHECKOUT-I, Total execution time : 0.5300 seconds. in runit xvscf 0 GETMEM: Allocated 24 MB of memory in. Full UHF integral transformation The following 2 alpha MOs will be dropped. 1 2 There are 58 active alpha molecular orbitals. The following 2 beta MOs will be dropped. 1 2 There are 58 active beta molecular orbitals. Transformation of IIII integrals : 2 passes through the AO integral file were required. 41948 AO integrals were read. 35631 MO integrals (Spin case AAAA) were written to HF2AA. 35631 MO integrals (Spin case BBBB) were written to HF2BB. 70731 MO integrals (Spin case AABB) were written to HF2AB. Transformation of IIJJ integrals : 2 passes through the AO integral file were required. 77503 AO integrals were read. 73467 MO integrals (Spin case AAAA) were written to HF2AA. 73467 MO integrals (Spin case BBBB) were written to HF2BB. 146934 MO integrals (Spin case AABB) were written to HF2AB. Transformation of IJIJ integrals : 2 passes through the AO integral file were required. 137106 AO integrals were read. 129046 MO integrals (Spin case AAAA) were written to HF2AA. 129046 MO integrals (Spin case BBBB) were written to HF2BB. 256912 MO integrals (Spin case AABB) were written to HF2AB. Transformation of IJKL integrals : 2 passes through the AO integral file were required. 79673 AO integrals were read. 78048 MO integrals (Spin case AAAA) were written to HF2AA. 78048 MO integrals (Spin case BBBB) were written to HF2BB. 156096 MO integrals (Spin case AABB) were written to HF2AB. Summary of active molecular orbitals: ------------------------------------------------------------------------ * Spin case alpha * Index Eigenvalue Symmetry Index Eigenvalue Symmetry ------------------------------------------------------------------------ 1 -1.2661994 1 30 1.0186408 2 2 -0.6524062 1 31 1.7688635 2 3 -0.6653372 1 32 2.3018808 2 4 -0.5219321 2 33 2.9030568 2 5 -0.5219321 3 34 3.1352357 2 6 0.2710426 1 35 3.2988017 2 7 0.3818143 1 36 3.7453467 2 8 0.6118404 1 37 4.3025172 2 9 0.7937615 1 38 5.2486194 2 10 0.8094589 1 39 5.9391344 2 11 1.0861805 1 40 0.1420813 3 12 1.4005456 1 41 0.4288041 3 13 1.5308379 1 42 0.7066603 3 14 2.0321975 1 43 1.0186408 3 15 2.5170198 1 44 1.7688635 3 16 3.0189867 1 45 2.3018808 3 17 3.0865823 1 46 2.9030568 3 18 3.2283841 1 47 3.1352357 3 19 3.4396090 1 48 3.2988017 3 20 4.2847308 1 49 3.7453467 3 21 4.7932625 1 50 4.3025172 3 22 4.9646250 1 51 5.2486194 3 23 5.4222937 1 52 5.9391344 3 24 5.7851366 1 53 0.7937615 4 25 6.4301226 1 54 1.4005456 4 26 13.0778834 1 55 3.0189867 4 27 0.1420813 2 56 3.2283841 4 28 0.4288041 2 57 4.7932625 4 29 0.7066603 2 58 4.9646250 4 ------------------------------------------------------------------------ ------------------------------------------------------------------------ * Spin case beta * Index Eigenvalue Symmetry Index Eigenvalue Symmetry ------------------------------------------------------------------------ 1 -1.2266064 1 30 1.0564909 2 2 -0.6030722 1 31 1.7811948 2 3 -0.5005524 2 32 2.3172721 2 4 -0.5005524 3 33 2.9170597 2 5 -0.0158879 1 34 3.1886332 2 6 0.2818318 1 35 3.3198409 2 7 0.4422240 1 36 3.7682487 2 8 0.6207450 1 37 4.3039243 2 9 0.8083233 1 38 5.2579024 2 10 0.8749371 1 39 5.9534953 2 11 1.0939435 1 40 0.1814355 3 12 1.4059967 1 41 0.4450012 3 13 1.5750075 1 42 0.7156820 3 14 2.0599142 1 43 1.0564909 3 15 2.5789018 1 44 1.7811948 3 16 3.0336302 1 45 2.3172721 3 17 3.1236023 1 46 2.9170597 3 18 3.2626616 1 47 3.1886332 3 19 3.5086820 1 48 3.3198409 3 20 4.3042336 1 49 3.7682487 3 21 4.7997866 1 50 4.3039243 3 22 4.9672645 1 51 5.2579024 3 23 5.4433231 1 52 5.9534953 3 24 5.7994242 1 53 0.8083233 4 25 6.4409094 1 54 1.4059967 4 26 13.0927764 1 55 3.0336302 4 27 0.1814355 2 56 3.2626616 4 28 0.4450012 2 57 4.7997866 4 29 0.7156820 2 58 4.9672645 4 ------------------------------------------------------------------------ @CHECKOUT-I, Total execution time : 0.9200 seconds. in runit xvtran 0 GETMEM: Allocated 24 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 220843 PPPH 81616 PPHH 7851 PHPH 4849 PHHH 984 HHHH 49 TOTAL 316192 @GMOIAA-I, Processing MO integrals for spin case BB. @GMOIAA-I, Generation of integral list completed. TYPE NUMBER ---- -------- PPPP 236795 PPPH 70006 PPHH 5380 PHPH 3449 PHHH 540 HHHH 22 TOTAL 316192 @GMOIAB-I, Processing MO integrals for spin case AB. TYPE NUMBER ---- -------- PPPP 455891 PPPH1H 84608 PPPH2H 67522 PPHH 12766 PHPH1P 3307 PHPH2P 5061 PHHH1P 663 PHHH2P 802 HHHH 53 TOTAL 630673 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!! CAUTION! MODIFIED FOCK MATRIX!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! BETA EIGENVALUES: -1.26619938181371 -0.652406198356063 -0.521932103013308 -0.521932103013306 -0.665337236921891 0.271042555163199 0.381814336173600 0.611840360231596 0.793761482378974 0.809458872009069 1.08618046753776 1.40054557821829 1.53083785099027 2.03219745856703 2.51701979570968 3.01898671270040 3.08658231038598 3.22838410432617 3.43960902994407 4.28473083762926 4.79326254009706 4.96462500069371 5.42229371899889 5.78513659033366 6.43012256709925 13.0778833551339 0.142081262945601 0.428804077749799 0.706660328809390 1.01864082867717 1.76886345235600 2.30188080432137 2.90305684570309 3.13523568821842 3.29880174446994 3.74534668818274 4.30251718909268 5.24861944740043 5.93913440318024 0.142081262945604 0.428804077749794 0.706660328809390 1.01864082867716 1.76886345235599 2.30188080432140 2.90305684570309 3.13523568821841 3.29880174446995 3.74534668818274 4.30251718909268 5.24861944740042 5.93913440318023 0.793761482378978 1.40054557821830 3.01898671270040 3.22838410432618 4.79326254009704 4.96462500069368 @FORMT2-I, Second-order MBPT correlation energies: @FORMT2-I, Singles contribution will be calculated. @FORMT2-W, MBPT(2) energies are correct only for semicanonical orbitals. ---------------------------------------------- E(SCF) = -92.217472815664 a.u. E2(AA) = -0.044742439365 a.u. E2(BB) = -0.041666347089 a.u. E2(AB) = -0.246865757321 a.u. E2(SINGLE) = -0.002715888119 a.u. E2(TOT) = -0.333274543775 a.u. Total MBPT(2) energy = -92.553463247558 a.u. ---------------------------------------------- ---------------------------------------------- Projected spin multiplicities: ---------------------------------------------- <0|S^2|0> = 0.7500000000. <0|S^2 T2|0> = 0.0000000000. Projected <0|S^2 exp(T)|0> = 0.7500000000. Approximate spin mult. = 2.0000000000. ---------------------------------------------- Largest T2 amplitudes for spin case AA: i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 5 4 40 27]-0.05490 [ 5 3 40 10]-0.02228 [ 4 3 27 10]-0.02228 [ 5 4 42 27]-0.02178 [ 5 4 40 29]-0.02178 [ 5 4 41 28]-0.01860 [ 5 4 53 9]-0.01780 [ 4 2 27 11] 0.01714 [ 5 2 40 11] 0.01714 [ 5 4 41 27]-0.01542 [ 5 4 40 28]-0.01542 [ 4 2 27 10]-0.01539 [ 5 2 40 10]-0.01539 [ 5 4 42 29]-0.01465 [ 4 3 28 7]-0.01415 ----------------------------------------------------------------------------- Norm of T2AA vector ( 3544 symmetry allowed elements): 0.1272870582. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case BB: i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 3 2 27 5] 0.06464 [ 4 2 40 5] 0.06464 [ 4 3 40 27]-0.05490 [ 4 3 42 27]-0.02178 [ 4 3 40 29]-0.02178 [ 4 2 42 5] 0.02151 [ 3 2 29 5] 0.02151 [ 4 3 41 28]-0.01860 [ 4 3 53 9]-0.01780 [ 3 2 27 11] 0.01714 [ 4 2 40 11] 0.01714 [ 4 3 41 27]-0.01542 [ 4 3 40 28]-0.01542 [ 3 2 27 10]-0.01539 [ 4 2 40 10]-0.01539 ----------------------------------------------------------------------------- Norm of T2BB vector ( 2159 symmetry allowed elements): 0.1513268332. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 2 27 5] 0.08630 [ 5 2 40 5] 0.08630 [ 4 3 27 27]-0.07799 [ 5 4 40 40]-0.07799 [ 5 3 40 27]-0.06260 [ 4 4 27 40]-0.06260 [ 3 3 27 5]-0.03582 [ 3 4 40 5]-0.03582 [ 4 3 29 27]-0.02990 [ 4 3 27 29]-0.02990 [ 5 4 42 40]-0.02990 [ 5 4 40 42]-0.02990 [ 4 3 28 28]-0.02764 [ 5 4 41 41]-0.02764 [ 2 2 27 27]-0.02606 ----------------------------------------------------------------------------- Norm of T2AB vector ( 15030 symmetry allowed elements): 0.3259552759. ----------------------------------------------------------------------------- @CHECKOUT-I, Total execution time : 0.4000 seconds. in runit xintprc 0 GETMEM: Allocated 24 MB of memory in. CCSD energy will be calculated. The reference state is a ROHF wave function. The reference state is a general non-HF wave function. Spin-restricted CCSD calculation. @FSIODRV-I, 'zero' vectors require 34596 words. @FSIODRV-I, I/O vectors require 74268 words. @FSIODRV-I, I/O buffer requires 1718 words. @FSIODRV-I, Temporary I/O vectors allocated 0 words. Openshell doublet state will be calculated. The alpha active orbitals and their symmetry: 3 1 occupied The beta active orbitals and their symmetry: 5 1 virtual Correlation energies computed from initial T amplitudes: Initial T amplitudes: Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 5 40 ] 0.01791 [ 4 27 ] 0.01791 [ 2 10 ]-0.01289 [ 2 7 ]-0.00876 [ 4 28 ] 0.00706 [ 5 41 ] 0.00706 [ 4 30 ]-0.00672 [ 5 43 ]-0.00672 [ 1 10 ]-0.00528 [ 2 8 ]-0.00452 [ 2 6 ] 0.00436 [ 2 13 ]-0.00358 [ 4 29 ] 0.00355 [ 5 42 ] 0.00355 [ 1 8 ]-0.00341 ----------------------------------------------------------------------------- Norm of T1AA vector ( 89 symmetry allowed elements): 0.0353686071. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AA: i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 5 4 40 27]-0.05490 [ 5 3 40 10]-0.02228 [ 4 3 27 10]-0.02228 [ 5 4 42 27]-0.02178 [ 5 4 40 29]-0.02178 [ 5 4 41 28]-0.01860 [ 5 4 53 9]-0.01780 [ 4 2 27 11] 0.01714 [ 5 2 40 11] 0.01714 [ 5 4 41 27]-0.01542 [ 5 4 40 28]-0.01542 [ 4 2 27 10]-0.01539 [ 5 2 40 10]-0.01539 [ 5 4 42 29]-0.01465 [ 4 3 28 7]-0.01415 ----------------------------------------------------------------------------- Norm of T2AA vector ( 3544 symmetry allowed elements): 0.1272870582. ----------------------------------------------------------------------------- Largest T1 amplitudes for spin case BB: i a i a i a ----------------------------------------------------------------------------- [ 3 27 ]-0.01791 [ 4 40 ]-0.01791 [ 2 10 ] 0.01289 [ 2 7 ] 0.00876 [ 4 41 ]-0.00706 [ 3 28 ]-0.00706 [ 4 43 ] 0.00672 [ 3 30 ] 0.00672 [ 1 10 ] 0.00528 [ 2 8 ] 0.00452 [ 2 6 ]-0.00436 [ 2 13 ] 0.00358 [ 4 42 ]-0.00355 [ 3 29 ]-0.00355 [ 1 8 ] 0.00341 ----------------------------------------------------------------------------- Norm of T1BB vector ( 70 symmetry allowed elements): 0.0353686071. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case BB: i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 3 2 27 5] 0.06464 [ 4 2 40 5] 0.06464 [ 4 3 40 27]-0.05490 [ 4 3 42 27]-0.02178 [ 4 3 40 29]-0.02178 [ 4 2 42 5] 0.02151 [ 3 2 29 5] 0.02151 [ 4 3 41 28]-0.01860 [ 4 3 53 9]-0.01780 [ 3 2 27 11] 0.01714 [ 4 2 40 11] 0.01714 [ 4 3 41 27]-0.01542 [ 4 3 40 28]-0.01542 [ 3 2 27 10]-0.01539 [ 4 2 40 10]-0.01539 ----------------------------------------------------------------------------- Norm of T2BB vector ( 2159 symmetry allowed elements): 0.1513268332. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 2 27 5] 0.08630 [ 5 2 40 5] 0.08630 [ 4 3 27 27]-0.07799 [ 5 4 40 40]-0.07799 [ 5 3 40 27]-0.06260 [ 4 4 27 40]-0.06260 [ 3 3 27 5]-0.03582 [ 3 4 40 5]-0.03582 [ 4 3 29 27]-0.02990 [ 4 3 27 29]-0.02990 [ 5 4 42 40]-0.02990 [ 5 4 40 42]-0.02990 [ 4 3 28 28]-0.02764 [ 5 4 41 41]-0.02764 [ 2 2 27 27]-0.02606 ----------------------------------------------------------------------------- Norm of T2AB vector ( 15030 symmetry allowed elements): 0.3259552759. ----------------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0460885 a.u. The BB contribution to the correlation energy is: -0.0430125 a.u. The AB contribution to the correlation energy is: -0.2470030 a.u. The total correlation energy is -0.336103957851 a.u. W(mnij) AA contribution = 0.0074290608 a.u. W(mnij) BB contribution = 0.0105397871 a.u. W(mnij) AB contribution = 0.0577937113 a.u. W(abef) AA contribution = 0.0100173219 a.u. W(abef) BB contribution = 0.0127095238 a.u. W(abef) AB contribution = 0.0800112468 a.u. W(mbej) AA contribution = -0.0138300493 a.u. W(mbej) BB contribution = -0.0216507328 a.u. W(mbej) AB contribution = -0.1657011068 a.u. After 1 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0005583407 0.0204253832 5 41 T1 BB 0.0810366144 5.6723247311 2 5 T2 AA 0.0000097316 0.0194826498 5 4 40 27 T2 BB 0.0000554171-0.0767533883 3 2 27 5 T2 AB 0.0000088510-0.0793539365 4 2 27 5 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0316397 a.u. The BB contribution to the correlation energy is: -0.0310778 a.u. The AB contribution to the correlation energy is: -0.2421639 a.u. The total correlation energy is -0.304881350326 a.u. Convergence information after 1 iterations: Largest element of residual vector : 0.56723247E+01. Largest element of DIIS residual : 0.56723247E+01. W(mnij) AA contribution = 0.0142036126 a.u. W(mnij) BB contribution = 0.0468811721 a.u. W(mnij) AB contribution = 0.1738523455 a.u. W(abef) AA contribution = 0.0191509370 a.u. W(abef) BB contribution = 0.0329271929 a.u. W(abef) AB contribution = 0.1729539909 a.u. W(mbej) AA contribution = -0.0412687908 a.u. W(mbej) BB contribution = 0.0868304355 a.u. W(mbej) AB contribution = -0.4253912778 a.u. After 2 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0072343793 0.3867553293 5 40 T1 BB 2.3476721764************* 2 5 T2 AA 0.0000294969-0.0323553056 5 2 40 10 T2 BB 0.0017189702-2.3251662402 3 2 27 5 T2 AB 0.0003832418-3.3717430817 4 2 27 5 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.1794018 a.u. The BB contribution to the correlation energy is: -5.8528975 a.u. The AB contribution to the correlation energy is: 12.1643757 a.u. The total correlation energy is 6.132076413249 a.u. Convergence information after 2 iterations: Largest element of residual vector : 0.16433429E+03. Largest element of DIIS residual : 0.42151195E-01. W(mnij) AA contribution = 0.0049148993 a.u. W(mnij) BB contribution = 0.0116203906 a.u. W(mnij) AB contribution = 0.0700718201 a.u. W(abef) AA contribution = 0.0066676352 a.u. W(abef) BB contribution = 0.0130385670 a.u. W(abef) AB contribution = 0.0907489367 a.u. W(mbej) AA contribution = -0.0083372791 a.u. W(mbej) BB contribution = -0.0205617420 a.u. W(mbej) AB contribution = -0.2098740027 a.u. After 3 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0002052344 0.0115328185 2 10 T1 BB 0.0645151456 4.5159615793 2 5 T2 AA 0.0000028709 0.0034882670 4 2 27 10 T2 BB 0.0000563099-0.0764220212 4 2 40 5 T2 AB 0.0000105319-0.0908619057 5 2 40 5 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0329496 a.u. The BB contribution to the correlation energy is: -0.0275347 a.u. The AB contribution to the correlation energy is: -0.2459844 a.u. The total correlation energy is -0.306468640626 a.u. Convergence information after 3 iterations: Largest element of residual vector : 0.45159616E+01. Largest element of DIIS residual : -0.13876588E-01. W(mnij) AA contribution = 0.0049085050 a.u. W(mnij) BB contribution = 0.0114773643 a.u. W(mnij) AB contribution = 0.0761474735 a.u. W(abef) AA contribution = 0.0067563669 a.u. W(abef) BB contribution = 0.0130237790 a.u. W(abef) AB contribution = 0.0995552785 a.u. W(mbej) AA contribution = -0.0080421655 a.u. W(mbej) BB contribution = -0.0165023634 a.u. W(mbej) AB contribution = -0.2297873352 a.u. After 4 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0001561944 0.0099268619 2 10 T1 BB 0.0160151272 1.1210225059 2 5 T2 AA 0.0000030703 0.0042990607 4 2 27 10 T2 BB 0.0000373502-0.0503828975 3 2 27 5 T2 AB 0.0000072831-0.0634131832 4 2 27 5 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0371571 a.u. The BB contribution to the correlation energy is: -0.0304185 a.u. The AB contribution to the correlation energy is: -0.2486514 a.u. The total correlation energy is -0.316227024207 a.u. Convergence information after 4 iterations: Largest element of residual vector : 0.11210225E+01. Largest element of DIIS residual : -0.15050120E-01. W(mnij) AA contribution = 0.0048469231 a.u. W(mnij) BB contribution = 0.0095066970 a.u. W(mnij) AB contribution = 0.0713846343 a.u. W(abef) AA contribution = 0.0066715611 a.u. W(abef) BB contribution = 0.0110270561 a.u. W(abef) AB contribution = 0.0945854887 a.u. W(mbej) AA contribution = -0.0080900525 a.u. W(mbej) BB contribution = -0.0127741702 a.u. W(mbej) AB contribution = -0.2174975813 a.u. After 5 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0001259506 0.0078630619 2 10 T1 BB 0.0045397519 0.3177445642 2 5 T2 AA 0.0000027739 0.0038322633 4 2 27 10 T2 BB 0.0000233081-0.0303042143 3 2 27 5 T2 AB 0.0000049437-0.0410479174 4 2 27 5 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0385853 a.u. The BB contribution to the correlation energy is: -0.0326506 a.u. The AB contribution to the correlation energy is: -0.2523831 a.u. The total correlation energy is -0.323619061883 a.u. Convergence information after 5 iterations: Largest element of residual vector : 0.31774456E+00. Largest element of DIIS residual : -0.91601446E-02. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 5 41 ] 0.02483 [ 4 28 ] 0.02483 [ 4 30 ]-0.02255 [ 5 43 ]-0.02255 [ 5 40 ] 0.01847 [ 4 27 ] 0.01847 [ 3 10 ]-0.01480 [ 3 6 ] 0.00964 [ 3 7 ]-0.00842 [ 1 10 ]-0.00835 [ 2 10 ]-0.00786 [ 2 7 ]-0.00757 [ 5 47 ] 0.00714 [ 4 34 ] 0.00714 [ 5 42 ]-0.00703 ----------------------------------------------------------------------------- Norm of T1AA vector ( 89 symmetry allowed elements): 0.0648930776. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AA: i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 5 4 40 27]-0.03538 [ 5 3 40 10]-0.01882 [ 4 3 27 10]-0.01882 [ 5 4 53 9]-0.01622 [ 5 4 41 28]-0.01529 [ 5 4 42 27]-0.01460 [ 5 4 40 29]-0.01460 [ 4 3 28 7]-0.01422 [ 5 3 41 7]-0.01422 [ 4 2 27 11] 0.01240 [ 5 2 40 11] 0.01240 [ 4 2 27 10]-0.01235 [ 5 2 40 10]-0.01235 [ 5 4 42 29]-0.01108 [ 5 4 41 27]-0.01055 ----------------------------------------------------------------------------- Norm of T2AA vector ( 3544 symmetry allowed elements): 0.1041122910. ----------------------------------------------------------------------------- Largest T1 amplitudes for spin case BB: i a i a i a ----------------------------------------------------------------------------- [ 2 5 ]-0.23276 [ 2 10 ] 0.03010 [ 3 27 ]-0.02657 [ 4 40 ]-0.02657 [ 4 42 ]-0.01646 [ 3 29 ]-0.01646 [ 2 7 ] 0.01644 [ 2 6 ]-0.01081 [ 3 30 ]-0.00987 [ 4 43 ]-0.00987 [ 1 5 ] 0.00962 [ 4 41 ] 0.00760 [ 3 28 ] 0.00760 [ 4 48 ] 0.00757 [ 3 35 ] 0.00757 ----------------------------------------------------------------------------- Norm of T1BB vector ( 70 symmetry allowed elements): 0.2413029531. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case BB: i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 3 40 27]-0.03538 [ 3 2 27 5] 0.03441 [ 4 2 40 5] 0.03441 [ 4 3 53 9]-0.01622 [ 4 3 41 28]-0.01529 [ 4 2 42 5] 0.01462 [ 3 2 29 5] 0.01462 [ 4 3 42 27]-0.01460 [ 4 3 40 29]-0.01460 [ 3 2 27 11] 0.01237 [ 4 2 40 11] 0.01237 [ 4 3 42 29]-0.01108 [ 2 1 10 5]-0.01065 [ 4 3 41 27]-0.01055 [ 4 3 40 28]-0.01055 ----------------------------------------------------------------------------- Norm of T2BB vector ( 2159 symmetry allowed elements): 0.1041386265. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 3 27 27]-0.08310 [ 5 4 40 40]-0.08310 [ 4 2 27 5] 0.07094 [ 5 2 40 5] 0.07094 [ 4 4 27 40]-0.05313 [ 5 3 40 27]-0.05313 [ 3 3 27 5]-0.04504 [ 3 4 40 5]-0.04504 [ 2 2 27 27]-0.03503 [ 2 2 40 40]-0.03503 [ 3 2 10 5] 0.03452 [ 5 4 42 40]-0.03201 [ 5 4 40 42]-0.03201 [ 4 3 29 27]-0.03201 [ 4 3 27 29]-0.03201 ----------------------------------------------------------------------------- Norm of T2AB vector ( 15030 symmetry allowed elements): 0.3343788822. ----------------------------------------------------------------------------- W(mnij) AA contribution = 0.0049707886 a.u. W(mnij) BB contribution = 0.0055246717 a.u. W(mnij) AB contribution = 0.0607271568 a.u. W(abef) AA contribution = 0.0068428013 a.u. W(abef) BB contribution = 0.0070345753 a.u. W(abef) AB contribution = 0.0839944903 a.u. W(mbej) AA contribution = -0.0087306226 a.u. W(mbej) BB contribution = -0.0072253880 a.u. W(mbej) AB contribution = -0.1922213242 a.u. After 6 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000574144 0.0028503063 5 40 T1 BB 0.0055190607-0.3862983802 2 5 T2 AA 0.0000017717 0.0021641519 4 2 27 10 T2 BB 0.0000048880 0.0058174174 4 2 40 5 T2 AB 0.0000013096 0.0052702669 2 2 7 5 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0403154 a.u. The BB contribution to the correlation energy is: -0.0343134 a.u. The AB contribution to the correlation energy is: -0.2561616 a.u. The total correlation energy is -0.330790445049 a.u. Convergence information after 6 iterations: Largest element of residual vector : -0.38629838E+00. Largest element of DIIS residual : 0.80234626E-02. W(mnij) AA contribution = 0.0049455282 a.u. W(mnij) BB contribution = 0.0053978616 a.u. W(mnij) AB contribution = 0.0627553771 a.u. W(abef) AA contribution = 0.0068326209 a.u. W(abef) BB contribution = 0.0069026649 a.u. W(abef) AB contribution = 0.0866632288 a.u. W(mbej) AA contribution = -0.0085821005 a.u. W(mbej) BB contribution = -0.0069469960 a.u. W(mbej) AB contribution = -0.2003063058 a.u. After 7 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000383157 0.0018857538 5 40 T1 BB 0.0023141115-0.1619655800 2 5 T2 AA 0.0000018819 0.0023718190 4 2 27 10 T2 BB 0.0000040000 0.0045739942 4 2 40 5 T2 AB 0.0000010161-0.0048119230 2 2 7 5 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0397780 a.u. The BB contribution to the correlation energy is: -0.0336202 a.u. The AB contribution to the correlation energy is: -0.2562281 a.u. The total correlation energy is -0.329626342995 a.u. Convergence information after 7 iterations: Largest element of residual vector : -0.16196558E+00. Largest element of DIIS residual : 0.26492092E-02. W(mnij) AA contribution = 0.0048503493 a.u. W(mnij) BB contribution = 0.0053824059 a.u. W(mnij) AB contribution = 0.0636794863 a.u. W(abef) AA contribution = 0.0067106193 a.u. W(abef) BB contribution = 0.0068584886 a.u. W(abef) AB contribution = 0.0876492584 a.u. W(mbej) AA contribution = -0.0083496880 a.u. W(mbej) BB contribution = -0.0068543055 a.u. W(mbej) AB contribution = -0.2040484737 a.u. After 8 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000252618 0.0014510970 5 40 T1 BB 0.0000295170-0.0013853148 4 40 T2 AA 0.0000018185 0.0022836152 4 2 27 10 T2 BB 0.0000029854 0.0024746945 3 2 27 5 T2 AB 0.0000009200-0.0033736619 5 2 40 10 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0394784 a.u. The BB contribution to the correlation energy is: -0.0332380 a.u. The AB contribution to the correlation energy is: -0.2565203 a.u. The total correlation energy is -0.329236743886 a.u. Convergence information after 8 iterations: Largest element of residual vector : -0.21290305E-02. Largest element of DIIS residual : -0.19267657E-02. W(mnij) AA contribution = 0.0048297033 a.u. W(mnij) BB contribution = 0.0054294394 a.u. W(mnij) AB contribution = 0.0645039330 a.u. W(abef) AA contribution = 0.0066913159 a.u. W(abef) BB contribution = 0.0069056672 a.u. W(abef) AB contribution = 0.0886784124 a.u. W(mbej) AA contribution = -0.0082619429 a.u. W(mbej) BB contribution = -0.0068546609 a.u. W(mbej) AB contribution = -0.2070532329 a.u. After 9 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000248533 0.0014226992 5 40 T1 BB 0.0003824671 0.0267257815 2 5 T2 AA 0.0000017967 0.0022858862 4 2 27 10 T2 BB 0.0000026460-0.0016891702 3 2 27 10 T2 AB 0.0000009405-0.0033940420 5 2 40 10 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0393553 a.u. The BB contribution to the correlation energy is: -0.0330516 a.u. The AB contribution to the correlation energy is: -0.2565945 a.u. The total correlation energy is -0.329001351255 a.u. Convergence information after 9 iterations: Largest element of residual vector : 0.26725782E-01. Largest element of DIIS residual : -0.88599581E-03. W(mnij) AA contribution = 0.0048115312 a.u. W(mnij) BB contribution = 0.0053753716 a.u. W(mnij) AB contribution = 0.0645353046 a.u. W(abef) AA contribution = 0.0066682595 a.u. W(abef) BB contribution = 0.0068456506 a.u. W(abef) AB contribution = 0.0887054602 a.u. W(mbej) AA contribution = -0.0082263108 a.u. W(mbej) BB contribution = -0.0067499355 a.u. W(mbej) AB contribution = -0.2073423418 a.u. After 10 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000204435 0.0011815076 5 40 T1 BB 0.0000561857 0.0034947041 2 5 T2 AA 0.0000018091 0.0022866638 4 2 27 10 T2 BB 0.0000028186 0.0018305762 3 2 27 5 T2 AB 0.0000009225-0.0033755506 5 2 40 10 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0393828 a.u. The BB contribution to the correlation energy is: -0.0330956 a.u. The AB contribution to the correlation energy is: -0.2567649 a.u. The total correlation energy is -0.329243312521 a.u. Convergence information after 10 iterations: Largest element of residual vector : 0.34947041E-02. Largest element of DIIS residual : 0.32796120E-03. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 5 41 ] 0.02780 [ 4 28 ] 0.02780 [ 5 40 ] 0.02362 [ 4 27 ] 0.02362 [ 4 30 ]-0.02342 [ 5 43 ]-0.02342 [ 3 10 ]-0.01628 [ 3 6 ] 0.01056 [ 3 7 ]-0.00996 [ 2 7 ]-0.00934 [ 1 10 ]-0.00804 [ 2 10 ]-0.00782 [ 5 47 ] 0.00739 [ 4 34 ] 0.00739 [ 5 44 ] 0.00696 ----------------------------------------------------------------------------- Norm of T1AA vector ( 89 symmetry allowed elements): 0.0718135015. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AA: i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 5 4 40 27]-0.03242 [ 5 3 40 10]-0.01889 [ 4 3 27 10]-0.01889 [ 5 4 53 9]-0.01618 [ 5 4 41 28]-0.01498 [ 4 3 28 7]-0.01439 [ 5 3 41 7]-0.01439 [ 5 4 42 27]-0.01369 [ 5 4 40 29]-0.01369 [ 4 2 27 10]-0.01214 [ 5 2 40 10]-0.01214 [ 4 2 27 11] 0.01208 [ 5 2 40 11] 0.01208 [ 5 4 42 29]-0.01075 [ 5 4 41 27]-0.00969 ----------------------------------------------------------------------------- Norm of T2AA vector ( 3544 symmetry allowed elements): 0.1022843587. ----------------------------------------------------------------------------- Largest T1 amplitudes for spin case BB: i a i a i a ----------------------------------------------------------------------------- [ 2 5 ]-0.21733 [ 2 10 ] 0.03043 [ 3 27 ]-0.02730 [ 4 40 ]-0.02730 [ 4 42 ]-0.01736 [ 3 29 ]-0.01736 [ 2 7 ] 0.01545 [ 3 30 ]-0.01134 [ 4 43 ]-0.01134 [ 2 6 ]-0.01040 [ 4 41 ] 0.00884 [ 3 28 ] 0.00884 [ 1 5 ] 0.00864 [ 4 48 ] 0.00769 [ 3 35 ] 0.00769 ----------------------------------------------------------------------------- Norm of T1BB vector ( 70 symmetry allowed elements): 0.2269762927. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case BB: i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 3 2 27 5] 0.03463 [ 4 2 40 5] 0.03463 [ 4 3 40 27]-0.03242 [ 4 3 53 9]-0.01618 [ 4 2 42 5] 0.01506 [ 3 2 29 5] 0.01506 [ 4 3 41 28]-0.01498 [ 4 3 42 27]-0.01369 [ 4 3 40 29]-0.01369 [ 3 2 27 11] 0.01207 [ 4 2 40 11] 0.01207 [ 2 1 10 5]-0.01103 [ 4 3 42 29]-0.01075 [ 4 2 40 9]-0.00981 [ 4 2 53 27]-0.00981 ----------------------------------------------------------------------------- Norm of T2BB vector ( 2159 symmetry allowed elements): 0.1024111557. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 3 27 27]-0.08942 [ 5 4 40 40]-0.08942 [ 4 2 27 5] 0.07281 [ 5 2 40 5] 0.07281 [ 5 3 40 27]-0.05429 [ 4 4 27 40]-0.05429 [ 3 3 27 5]-0.05092 [ 3 4 40 5]-0.05092 [ 2 2 27 27]-0.03580 [ 2 2 40 40]-0.03580 [ 3 2 10 5] 0.03472 [ 5 4 42 40]-0.03421 [ 5 4 40 42]-0.03421 [ 4 3 29 27]-0.03421 [ 4 3 27 29]-0.03421 ----------------------------------------------------------------------------- Norm of T2AB vector ( 15030 symmetry allowed elements): 0.3461832531. ----------------------------------------------------------------------------- W(mnij) AA contribution = 0.0047920429 a.u. W(mnij) BB contribution = 0.0053557003 a.u. W(mnij) AB contribution = 0.0647845741 a.u. W(abef) AA contribution = 0.0066454080 a.u. W(abef) BB contribution = 0.0068214202 a.u. W(abef) AB contribution = 0.0890074681 a.u. W(mbej) AA contribution = -0.0081756751 a.u. W(mbej) BB contribution = -0.0066802697 a.u. W(mbej) AB contribution = -0.2083744187 a.u. After 11 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000188597 0.0010932112 5 40 T1 BB 0.0002953153-0.0206040159 2 5 T2 AA 0.0000018022 0.0022708138 4 2 27 10 T2 BB 0.0000028825 0.0019672377 3 2 27 5 T2 AB 0.0000009229-0.0033717743 5 2 40 10 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0393927 a.u. The BB contribution to the correlation energy is: -0.0330904 a.u. The AB contribution to the correlation energy is: -0.2569330 a.u. The total correlation energy is -0.329416095924 a.u. Convergence information after 11 iterations: Largest element of residual vector : -0.20604016E-01. Largest element of DIIS residual : -0.18364794E-03. W(mnij) AA contribution = 0.0047896790 a.u. W(mnij) BB contribution = 0.0053520263 a.u. W(mnij) AB contribution = 0.0648364665 a.u. W(abef) AA contribution = 0.0066427958 a.u. W(abef) BB contribution = 0.0068173531 a.u. W(abef) AB contribution = 0.0890721374 a.u. W(mbej) AA contribution = -0.0081685615 a.u. W(mbej) BB contribution = -0.0066717746 a.u. W(mbej) AB contribution = -0.2085898404 a.u. After 12 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000185214 0.0010730952 5 40 T1 BB 0.0001996095-0.0138749025 2 5 T2 AA 0.0000018007 0.0022697456 4 2 27 10 T2 BB 0.0000028650 0.0019011812 4 2 40 5 T2 AB 0.0000009246-0.0033722337 5 2 40 10 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0393773 a.u. The BB contribution to the correlation energy is: -0.0330702 a.u. The AB contribution to the correlation energy is: -0.2569400 a.u. The total correlation energy is -0.329387532565 a.u. Convergence information after 12 iterations: Largest element of residual vector : -0.13874902E-01. Largest element of DIIS residual : 0.15280628E-03. W(mnij) AA contribution = 0.0047889790 a.u. W(mnij) BB contribution = 0.0053491860 a.u. W(mnij) AB contribution = 0.0648469619 a.u. W(abef) AA contribution = 0.0066420821 a.u. W(abef) BB contribution = 0.0068142283 a.u. W(abef) AB contribution = 0.0890831676 a.u. W(mbej) AA contribution = -0.0081667890 a.u. W(mbej) BB contribution = -0.0066720422 a.u. W(mbej) AB contribution = -0.2086459735 a.u. After 13 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000183469 0.0010633286 5 40 T1 BB 0.0000379007-0.0020662435 2 5 T2 AA 0.0000017988 0.0022677386 4 2 27 10 T2 BB 0.0000028357 0.0017994121 4 2 40 5 T2 AB 0.0000009260-0.0033734226 5 2 40 10 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0393594 a.u. The BB contribution to the correlation energy is: -0.0330443 a.u. The AB contribution to the correlation energy is: -0.2569235 a.u. The total correlation energy is -0.329327295802 a.u. Convergence information after 13 iterations: Largest element of residual vector : -0.20662435E-02. Largest element of DIIS residual : -0.35164266E-04. W(mnij) AA contribution = 0.0047882679 a.u. W(mnij) BB contribution = 0.0053480608 a.u. W(mnij) AB contribution = 0.0648556827 a.u. W(abef) AA contribution = 0.0066412159 a.u. W(abef) BB contribution = 0.0068130168 a.u. W(abef) AB contribution = 0.0890941895 a.u. W(mbej) AA contribution = -0.0081649997 a.u. W(mbej) BB contribution = -0.0066690281 a.u. W(mbej) AB contribution = -0.2086857530 a.u. After 14 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000183907 0.0010658934 5 40 T1 BB 0.0000249800-0.0010660149 4 40 T2 AA 0.0000017973 0.0022654313 4 2 27 10 T2 BB 0.0000028347 0.0017891289 4 2 40 5 T2 AB 0.0000009265-0.0033749774 5 2 40 10 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0393560 a.u. The BB contribution to the correlation energy is: -0.0330409 a.u. The AB contribution to the correlation energy is: -0.2569260 a.u. The total correlation energy is -0.329322884455 a.u. Convergence information after 14 iterations: Largest element of residual vector : -0.60761375E-03. Largest element of DIIS residual : 0.11888500E-04. W(mnij) AA contribution = 0.0047880736 a.u. W(mnij) BB contribution = 0.0053482234 a.u. W(mnij) AB contribution = 0.0648601925 a.u. W(abef) AA contribution = 0.0066410284 a.u. W(abef) BB contribution = 0.0068131600 a.u. W(abef) AB contribution = 0.0890994872 a.u. W(mbej) AA contribution = -0.0081643712 a.u. W(mbej) BB contribution = -0.0066692825 a.u. W(mbej) AB contribution = -0.2087029030 a.u. After 15 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000183992 0.0010656313 5 40 T1 BB 0.0000237840-0.0010643867 4 40 T2 AA 0.0000017972 0.0022655302 4 2 27 10 T2 BB 0.0000028300 0.0017709578 4 2 40 5 T2 AB 0.0000009269-0.0033753076 5 2 40 10 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0393542 a.u. The BB contribution to the correlation energy is: -0.0330379 a.u. The AB contribution to the correlation energy is: -0.2569248 a.u. The total correlation energy is -0.329316866856 a.u. Convergence information after 15 iterations: Largest element of residual vector : 0.30375992E-03. Largest element of DIIS residual : -0.56877605E-05. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 5 41 ] 0.02786 [ 4 28 ] 0.02786 [ 5 40 ] 0.02380 [ 4 27 ] 0.02380 [ 4 30 ]-0.02342 [ 5 43 ]-0.02342 [ 3 10 ]-0.01627 [ 3 6 ] 0.01058 [ 3 7 ]-0.00996 [ 2 7 ]-0.00937 [ 1 10 ]-0.00802 [ 2 10 ]-0.00782 [ 5 47 ] 0.00740 [ 4 34 ] 0.00740 [ 5 44 ] 0.00696 ----------------------------------------------------------------------------- Norm of T1AA vector ( 89 symmetry allowed elements): 0.0719679376. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AA: i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 5 4 40 27]-0.03233 [ 5 3 40 10]-0.01889 [ 4 3 27 10]-0.01889 [ 5 4 53 9]-0.01618 [ 5 4 41 28]-0.01498 [ 4 3 28 7]-0.01440 [ 5 3 41 7]-0.01440 [ 5 4 42 27]-0.01366 [ 5 4 40 29]-0.01366 [ 4 2 27 10]-0.01212 [ 5 2 40 10]-0.01212 [ 4 2 27 11] 0.01208 [ 5 2 40 11] 0.01208 [ 5 4 42 29]-0.01074 [ 5 4 41 27]-0.00966 ----------------------------------------------------------------------------- Norm of T2AA vector ( 3544 symmetry allowed elements): 0.1022458519. ----------------------------------------------------------------------------- Largest T1 amplitudes for spin case BB: i a i a i a ----------------------------------------------------------------------------- [ 2 5 ]-0.21618 [ 2 10 ] 0.03035 [ 3 27 ]-0.02732 [ 4 40 ]-0.02732 [ 4 42 ]-0.01737 [ 3 29 ]-0.01737 [ 2 7 ] 0.01539 [ 3 30 ]-0.01135 [ 4 43 ]-0.01135 [ 2 6 ]-0.01034 [ 4 41 ] 0.00885 [ 3 28 ] 0.00885 [ 1 5 ] 0.00859 [ 4 48 ] 0.00769 [ 3 35 ] 0.00769 ----------------------------------------------------------------------------- Norm of T1BB vector ( 70 symmetry allowed elements): 0.2258605236. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case BB: i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 3 2 27 5] 0.03464 [ 4 2 40 5] 0.03464 [ 4 3 40 27]-0.03233 [ 4 3 53 9]-0.01618 [ 4 2 42 5] 0.01505 [ 3 2 29 5] 0.01505 [ 4 3 41 28]-0.01498 [ 4 3 42 27]-0.01366 [ 4 3 40 29]-0.01366 [ 3 2 27 11] 0.01207 [ 4 2 40 11] 0.01207 [ 2 1 10 5]-0.01101 [ 4 3 42 29]-0.01074 [ 4 2 40 9]-0.00980 [ 4 2 53 27]-0.00980 ----------------------------------------------------------------------------- Norm of T2BB vector ( 2159 symmetry allowed elements): 0.1023601034. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 3 27 27]-0.08960 [ 5 4 40 40]-0.08960 [ 4 2 27 5] 0.07281 [ 5 2 40 5] 0.07281 [ 5 3 40 27]-0.05434 [ 4 4 27 40]-0.05434 [ 3 3 27 5]-0.05112 [ 3 4 40 5]-0.05112 [ 2 2 27 27]-0.03577 [ 2 2 40 40]-0.03577 [ 3 2 10 5] 0.03466 [ 5 4 42 40]-0.03426 [ 5 4 40 42]-0.03426 [ 4 3 29 27]-0.03426 [ 4 3 27 29]-0.03426 ----------------------------------------------------------------------------- Norm of T2AB vector ( 15030 symmetry allowed elements): 0.3464016038. ----------------------------------------------------------------------------- W(mnij) AA contribution = 0.0047881416 a.u. W(mnij) BB contribution = 0.0053482675 a.u. W(mnij) AB contribution = 0.0648586794 a.u. W(abef) AA contribution = 0.0066411093 a.u. W(abef) BB contribution = 0.0068132285 a.u. W(abef) AB contribution = 0.0890976039 a.u. W(mbej) AA contribution = -0.0081645820 a.u. W(mbej) BB contribution = -0.0066693476 a.u. W(mbej) AB contribution = -0.2086965884 a.u. After 16 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000183912 0.0010650408 5 40 T1 BB 0.0000234017-0.0010654505 4 40 T2 AA 0.0000017973 0.0022657537 4 2 27 10 T2 BB 0.0000028311 0.0017751289 4 2 40 5 T2 AB 0.0000009268-0.0033753196 5 2 40 10 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0393547 a.u. The BB contribution to the correlation energy is: -0.0330386 a.u. The AB contribution to the correlation energy is: -0.2569245 a.u. The total correlation energy is -0.329317833508 a.u. Convergence information after 16 iterations: Largest element of residual vector : 0.22913091E-04. Largest element of DIIS residual : 0.27825582E-05. W(mnij) AA contribution = 0.0047881056 a.u. W(mnij) BB contribution = 0.0053482050 a.u. W(mnij) AB contribution = 0.0648585529 a.u. W(abef) AA contribution = 0.0066410648 a.u. W(abef) BB contribution = 0.0068131533 a.u. W(abef) AB contribution = 0.0890973811 a.u. W(mbej) AA contribution = -0.0081645259 a.u. W(mbej) BB contribution = -0.0066691878 a.u. W(mbej) AB contribution = -0.2086963601 a.u. After 17 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000183928 0.0010649997 5 40 T1 BB 0.0000234190-0.0010651127 4 40 T2 AA 0.0000017973 0.0022657018 4 2 27 10 T2 BB 0.0000028315 0.0017763120 4 2 40 5 T2 AB 0.0000009268-0.0033753657 5 2 40 10 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0393549 a.u. The BB contribution to the correlation energy is: -0.0330388 a.u. The AB contribution to the correlation energy is: -0.2569248 a.u. The total correlation energy is -0.329318418501 a.u. Convergence information after 17 iterations: Largest element of residual vector : -0.82323584E-04. Largest element of DIIS residual : 0.61211400E-06. W(mnij) AA contribution = 0.0047880919 a.u. W(mnij) BB contribution = 0.0053481740 a.u. W(mnij) AB contribution = 0.0648586422 a.u. W(abef) AA contribution = 0.0066410499 a.u. W(abef) BB contribution = 0.0068131202 a.u. W(abef) AB contribution = 0.0890974666 a.u. W(mbej) AA contribution = -0.0081644987 a.u. W(mbej) BB contribution = -0.0066691346 a.u. W(mbej) AB contribution = -0.2086968446 a.u. After 18 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000183913 0.0010648758 5 40 T1 BB 0.0000233944-0.0010649526 4 40 T2 AA 0.0000017973 0.0022657044 4 2 27 10 T2 BB 0.0000028314 0.0017760013 4 2 40 5 T2 AB 0.0000009268-0.0033753986 5 2 40 10 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0393548 a.u. The BB contribution to the correlation energy is: -0.0330386 a.u. The AB contribution to the correlation energy is: -0.2569248 a.u. The total correlation energy is -0.329318184550 a.u. Convergence information after 18 iterations: Largest element of residual vector : -0.45695932E-04. Largest element of DIIS residual : 0.73813231E-06. W(mnij) AA contribution = 0.0047880939 a.u. W(mnij) BB contribution = 0.0053481701 a.u. W(mnij) AB contribution = 0.0648586953 a.u. W(abef) AA contribution = 0.0066410535 a.u. W(abef) BB contribution = 0.0068131169 a.u. W(abef) AB contribution = 0.0890975272 a.u. W(mbej) AA contribution = -0.0081645013 a.u. W(mbej) BB contribution = -0.0066691449 a.u. W(mbej) AB contribution = -0.2086970912 a.u. After 19 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000183905 0.0010648168 5 40 T1 BB 0.0000233847-0.0010649158 4 40 T2 AA 0.0000017973 0.0022657045 4 2 27 10 T2 BB 0.0000028313 0.0017755443 4 2 40 5 T2 AB 0.0000009269-0.0033754100 5 2 40 10 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0393547 a.u. The BB contribution to the correlation energy is: -0.0330385 a.u. The AB contribution to the correlation energy is: -0.2569247 a.u. The total correlation energy is -0.329317925782 a.u. Convergence information after 19 iterations: Largest element of residual vector : -0.51013963E-06. Largest element of DIIS residual : 0.29559773E-06. W(mnij) AA contribution = 0.0047880972 a.u. W(mnij) BB contribution = 0.0053481752 a.u. W(mnij) AB contribution = 0.0648586343 a.u. W(abef) AA contribution = 0.0066410574 a.u. W(abef) BB contribution = 0.0068131226 a.u. W(abef) AB contribution = 0.0890974513 a.u. W(mbej) AA contribution = -0.0081645113 a.u. W(mbej) BB contribution = -0.0066691586 a.u. W(mbej) AB contribution = -0.2086968473 a.u. After 20 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000183914 0.0010648673 5 40 T1 BB 0.0000233836-0.0010648713 4 40 T2 AA 0.0000017973 0.0022657065 4 2 27 10 T2 BB 0.0000028313 0.0017755107 4 2 40 5 T2 AB 0.0000009269-0.0033754140 5 2 40 10 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0393547 a.u. The BB contribution to the correlation energy is: -0.0330386 a.u. The AB contribution to the correlation energy is: -0.2569246 a.u. The total correlation energy is -0.329317913548 a.u. Convergence information after 20 iterations: Largest element of residual vector : -0.71345424E-06. Largest element of DIIS residual : 0.13932945E-06. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 5 41 ] 0.02786 [ 4 28 ] 0.02786 [ 5 40 ] 0.02380 [ 4 27 ] 0.02380 [ 4 30 ]-0.02342 [ 5 43 ]-0.02342 [ 3 10 ]-0.01626 [ 3 6 ] 0.01058 [ 3 7 ]-0.00996 [ 2 7 ]-0.00937 [ 1 10 ]-0.00802 [ 2 10 ]-0.00782 [ 5 47 ] 0.00740 [ 4 34 ] 0.00740 [ 5 44 ] 0.00696 ----------------------------------------------------------------------------- Norm of T1AA vector ( 89 symmetry allowed elements): 0.0719679705. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AA: i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 5 4 40 27]-0.03232 [ 5 3 40 10]-0.01889 [ 4 3 27 10]-0.01889 [ 5 4 53 9]-0.01618 [ 5 4 41 28]-0.01498 [ 4 3 28 7]-0.01440 [ 5 3 41 7]-0.01440 [ 5 4 42 27]-0.01366 [ 5 4 40 29]-0.01366 [ 4 2 27 10]-0.01212 [ 5 2 40 10]-0.01212 [ 4 2 27 11] 0.01208 [ 5 2 40 11] 0.01208 [ 5 4 42 29]-0.01074 [ 5 4 41 27]-0.00966 ----------------------------------------------------------------------------- Norm of T2AA vector ( 3544 symmetry allowed elements): 0.1022454573. ----------------------------------------------------------------------------- Largest T1 amplitudes for spin case BB: i a i a i a ----------------------------------------------------------------------------- [ 2 5 ]-0.21618 [ 2 10 ] 0.03035 [ 3 27 ]-0.02732 [ 4 40 ]-0.02732 [ 4 42 ]-0.01737 [ 3 29 ]-0.01737 [ 2 7 ] 0.01540 [ 3 30 ]-0.01135 [ 4 43 ]-0.01135 [ 2 6 ]-0.01034 [ 4 41 ] 0.00885 [ 3 28 ] 0.00885 [ 1 5 ] 0.00859 [ 4 48 ] 0.00769 [ 3 35 ] 0.00769 ----------------------------------------------------------------------------- Norm of T1BB vector ( 70 symmetry allowed elements): 0.2258574714. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case BB: i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 3 2 27 5] 0.03464 [ 4 2 40 5] 0.03464 [ 4 3 40 27]-0.03232 [ 4 3 53 9]-0.01618 [ 4 2 42 5] 0.01505 [ 3 2 29 5] 0.01505 [ 4 3 41 28]-0.01498 [ 4 3 42 27]-0.01366 [ 4 3 40 29]-0.01366 [ 3 2 27 11] 0.01207 [ 4 2 40 11] 0.01207 [ 2 1 10 5]-0.01101 [ 4 3 42 29]-0.01074 [ 4 2 40 9]-0.00980 [ 4 2 53 27]-0.00980 ----------------------------------------------------------------------------- Norm of T2BB vector ( 2159 symmetry allowed elements): 0.1023591628. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 3 27 27]-0.08960 [ 5 4 40 40]-0.08960 [ 4 2 27 5] 0.07281 [ 5 2 40 5] 0.07281 [ 5 3 40 27]-0.05434 [ 4 4 27 40]-0.05434 [ 3 3 27 5]-0.05112 [ 3 4 40 5]-0.05112 [ 2 2 27 27]-0.03577 [ 2 2 40 40]-0.03577 [ 3 2 10 5] 0.03466 [ 5 4 42 40]-0.03426 [ 5 4 40 42]-0.03426 [ 4 3 29 27]-0.03426 [ 4 3 27 29]-0.03426 ----------------------------------------------------------------------------- Norm of T2AB vector ( 15030 symmetry allowed elements): 0.3464015513. ----------------------------------------------------------------------------- W(mnij) AA contribution = 0.0047881014 a.u. W(mnij) BB contribution = 0.0053481804 a.u. W(mnij) AB contribution = 0.0648585928 a.u. W(abef) AA contribution = 0.0066410623 a.u. W(abef) BB contribution = 0.0068131289 a.u. W(abef) AB contribution = 0.0890974011 a.u. W(mbej) AA contribution = -0.0081645214 a.u. W(mbej) BB contribution = -0.0066691723 a.u. W(mbej) AB contribution = -0.2086966684 a.u. After 21 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000183915 0.0010648723 5 40 T1 BB 0.0000233839-0.0010648875 4 40 T2 AA 0.0000017973 0.0022657109 4 2 27 10 T2 BB 0.0000028313 0.0017755029 3 2 27 5 T2 AB 0.0000009269-0.0033754142 5 2 40 10 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0393547 a.u. The BB contribution to the correlation energy is: -0.0330386 a.u. The AB contribution to the correlation energy is: -0.2569246 a.u. The total correlation energy is -0.329317894735 a.u. Convergence information after 21 iterations: Largest element of residual vector : 0.41230249E-06. Largest element of DIIS residual : 0.36014049E-07. W(mnij) AA contribution = 0.0047881044 a.u. W(mnij) BB contribution = 0.0053481847 a.u. W(mnij) AB contribution = 0.0648585571 a.u. W(abef) AA contribution = 0.0066410660 a.u. W(abef) BB contribution = 0.0068131338 a.u. W(abef) AB contribution = 0.0890973573 a.u. W(mbej) AA contribution = -0.0081645291 a.u. W(mbej) BB contribution = -0.0066691831 a.u. W(mbej) AB contribution = -0.2086965172 a.u. After 22 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000183917 0.0010648843 5 40 T1 BB 0.0000233839-0.0010648886 4 40 T2 AA 0.0000017973 0.0022657140 4 2 27 10 T2 BB 0.0000028313 0.0017754940 4 2 40 5 T2 AB 0.0000009269-0.0033754151 5 2 40 10 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0393547 a.u. The BB contribution to the correlation energy is: -0.0330386 a.u. The AB contribution to the correlation energy is: -0.2569246 a.u. The total correlation energy is -0.329317886415 a.u. Convergence information after 22 iterations: Largest element of residual vector : -0.31181527E-06. Largest element of DIIS residual : -0.80187535E-08. W(mnij) AA contribution = 0.0047881046 a.u. W(mnij) BB contribution = 0.0053481847 a.u. W(mnij) AB contribution = 0.0648585521 a.u. W(abef) AA contribution = 0.0066410662 a.u. W(abef) BB contribution = 0.0068131338 a.u. W(abef) AB contribution = 0.0890973510 a.u. W(mbej) AA contribution = -0.0081645298 a.u. W(mbej) BB contribution = -0.0066691833 a.u. W(mbej) AB contribution = -0.2086964992 a.u. After 23 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000183917 0.0010648857 5 40 T1 BB 0.0000233838-0.0010648847 4 40 T2 AA 0.0000017973 0.0022657140 4 2 27 10 T2 BB 0.0000028313 0.0017754968 4 2 40 5 T2 AB 0.0000009269-0.0033754155 5 2 40 10 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0393547 a.u. The BB contribution to the correlation energy is: -0.0330386 a.u. The AB contribution to the correlation energy is: -0.2569246 a.u. The total correlation energy is -0.329317885855 a.u. Convergence information after 23 iterations: Largest element of residual vector : -0.38837656E-06. Largest element of DIIS residual : 0.14284737E-07. W(mnij) AA contribution = 0.0047881046 a.u. W(mnij) BB contribution = 0.0053481847 a.u. W(mnij) AB contribution = 0.0648585522 a.u. W(abef) AA contribution = 0.0066410662 a.u. W(abef) BB contribution = 0.0068131339 a.u. W(abef) AB contribution = 0.0890973512 a.u. W(mbej) AA contribution = -0.0081645298 a.u. W(mbej) BB contribution = -0.0066691834 a.u. W(mbej) AB contribution = -0.2086964996 a.u. After 24 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000183917 0.0010648858 5 40 T1 BB 0.0000233838-0.0010648850 4 40 T2 AA 0.0000017973 0.0022657140 4 2 27 10 T2 BB 0.0000028313 0.0017754972 4 2 40 5 T2 AB 0.0000009269-0.0033754154 5 2 40 10 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0393547 a.u. The BB contribution to the correlation energy is: -0.0330386 a.u. The AB contribution to the correlation energy is: -0.2569246 a.u. The total correlation energy is -0.329317886710 a.u. Convergence information after 24 iterations: Largest element of residual vector : -0.57598714E-06. Largest element of DIIS residual : 0.79257761E-08. W(mnij) AA contribution = 0.0047881046 a.u. W(mnij) BB contribution = 0.0053481846 a.u. W(mnij) AB contribution = 0.0648585522 a.u. W(abef) AA contribution = 0.0066410662 a.u. W(abef) BB contribution = 0.0068131338 a.u. W(abef) AB contribution = 0.0890973510 a.u. W(mbej) AA contribution = -0.0081645298 a.u. W(mbej) BB contribution = -0.0066691834 a.u. W(mbej) AB contribution = -0.2086965003 a.u. After 25 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000183917 0.0010648849 5 40 T1 BB 0.0000233837-0.0010648842 4 40 T2 AA 0.0000017973 0.0022657140 4 2 27 10 T2 BB 0.0000028313 0.0017754938 3 2 27 5 T2 AB 0.0000009269-0.0033754156 5 2 40 10 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0393547 a.u. The BB contribution to the correlation energy is: -0.0330386 a.u. The AB contribution to the correlation energy is: -0.2569246 a.u. The total correlation energy is -0.329317884272 a.u. Convergence information after 25 iterations: Largest element of residual vector : -0.13906878E-06. Largest element of DIIS residual : -0.28811599E-08. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 5 41 ] 0.02786 [ 4 28 ] 0.02786 [ 5 40 ] 0.02380 [ 4 27 ] 0.02380 [ 4 30 ]-0.02342 [ 5 43 ]-0.02342 [ 3 10 ]-0.01626 [ 3 6 ] 0.01058 [ 3 7 ]-0.00996 [ 2 7 ]-0.00937 [ 1 10 ]-0.00802 [ 2 10 ]-0.00782 [ 5 47 ] 0.00740 [ 4 34 ] 0.00740 [ 5 44 ] 0.00696 ----------------------------------------------------------------------------- Norm of T1AA vector ( 89 symmetry allowed elements): 0.0719679072. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AA: i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 5 4 40 27]-0.03232 [ 5 3 40 10]-0.01889 [ 4 3 27 10]-0.01889 [ 5 4 53 9]-0.01618 [ 5 4 41 28]-0.01498 [ 4 3 28 7]-0.01440 [ 5 3 41 7]-0.01440 [ 5 4 42 27]-0.01366 [ 5 4 40 29]-0.01366 [ 4 2 27 10]-0.01212 [ 5 2 40 10]-0.01212 [ 4 2 27 11] 0.01208 [ 5 2 40 11] 0.01208 [ 5 4 42 29]-0.01074 [ 5 4 41 27]-0.00966 ----------------------------------------------------------------------------- Norm of T2AA vector ( 3544 symmetry allowed elements): 0.1022454914. ----------------------------------------------------------------------------- Largest T1 amplitudes for spin case BB: i a i a i a ----------------------------------------------------------------------------- [ 2 5 ]-0.21618 [ 2 10 ] 0.03035 [ 3 27 ]-0.02732 [ 4 40 ]-0.02732 [ 4 42 ]-0.01737 [ 3 29 ]-0.01737 [ 2 7 ] 0.01540 [ 3 30 ]-0.01135 [ 4 43 ]-0.01135 [ 2 6 ]-0.01034 [ 4 41 ] 0.00885 [ 3 28 ] 0.00885 [ 1 5 ] 0.00859 [ 4 48 ] 0.00769 [ 3 35 ] 0.00769 ----------------------------------------------------------------------------- Norm of T1BB vector ( 70 symmetry allowed elements): 0.2258574731. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case BB: i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 3 2 27 5] 0.03464 [ 4 2 40 5] 0.03464 [ 4 3 40 27]-0.03232 [ 4 3 53 9]-0.01618 [ 4 2 42 5] 0.01505 [ 3 2 29 5] 0.01505 [ 4 3 41 28]-0.01498 [ 4 3 42 27]-0.01366 [ 4 3 40 29]-0.01366 [ 3 2 27 11] 0.01207 [ 4 2 40 11] 0.01207 [ 2 1 10 5]-0.01101 [ 4 3 42 29]-0.01074 [ 4 2 40 9]-0.00980 [ 4 2 53 27]-0.00980 ----------------------------------------------------------------------------- Norm of T2BB vector ( 2159 symmetry allowed elements): 0.1023592054. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 3 27 27]-0.08960 [ 5 4 40 40]-0.08960 [ 4 2 27 5] 0.07281 [ 5 2 40 5] 0.07281 [ 5 3 40 27]-0.05434 [ 4 4 27 40]-0.05434 [ 3 3 27 5]-0.05112 [ 3 4 40 5]-0.05112 [ 2 2 27 27]-0.03577 [ 2 2 40 40]-0.03577 [ 3 2 10 5] 0.03466 [ 5 4 42 40]-0.03426 [ 5 4 40 42]-0.03426 [ 4 3 29 27]-0.03426 [ 4 3 27 29]-0.03426 ----------------------------------------------------------------------------- Norm of T2AB vector ( 15030 symmetry allowed elements): 0.3464014321. ----------------------------------------------------------------------------- W(mnij) AA contribution = 0.0047881046 a.u. W(mnij) BB contribution = 0.0053481845 a.u. W(mnij) AB contribution = 0.0648585519 a.u. W(abef) AA contribution = 0.0066410662 a.u. W(abef) BB contribution = 0.0068131336 a.u. W(abef) AB contribution = 0.0890973506 a.u. W(mbej) AA contribution = -0.0081645298 a.u. W(mbej) BB contribution = -0.0066691832 a.u. W(mbej) AB contribution = -0.2086965002 a.u. After 26 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000183917 0.0010648838 5 40 T1 BB 0.0000233837-0.0010648839 4 40 T2 AA 0.0000017973 0.0022657141 4 2 27 10 T2 BB 0.0000028313 0.0017754953 4 2 40 5 T2 AB 0.0000009269-0.0033754157 5 2 40 10 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0393547 a.u. The BB contribution to the correlation energy is: -0.0330386 a.u. The AB contribution to the correlation energy is: -0.2569246 a.u. The total correlation energy is -0.329317884067 a.u. Convergence information after 26 iterations: Largest element of residual vector : -0.11821733E-06. Largest element of DIIS residual : -0.11832657E-08. W(mnij) AA contribution = 0.0047881046 a.u. W(mnij) BB contribution = 0.0053481844 a.u. W(mnij) AB contribution = 0.0648585520 a.u. W(abef) AA contribution = 0.0066410662 a.u. W(abef) BB contribution = 0.0068131336 a.u. W(abef) AB contribution = 0.0890973507 a.u. W(mbej) AA contribution = -0.0081645298 a.u. W(mbej) BB contribution = -0.0066691832 a.u. W(mbej) AB contribution = -0.2086965006 a.u. After 27 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000183917 0.0010648838 5 40 T1 BB 0.0000233837-0.0010648837 4 40 T2 AA 0.0000017973 0.0022657140 4 2 27 10 T2 BB 0.0000028313 0.0017754946 4 2 40 5 T2 AB 0.0000009269-0.0033754157 5 2 40 10 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0393547 a.u. The BB contribution to the correlation energy is: -0.0330386 a.u. The AB contribution to the correlation energy is: -0.2569246 a.u. The total correlation energy is -0.329317883756 a.u. Convergence information after 27 iterations: Largest element of residual vector : -0.45203337E-07. Largest element of DIIS residual : 0.30252772E-09. W(mnij) AA contribution = 0.0047881046 a.u. W(mnij) BB contribution = 0.0053481844 a.u. W(mnij) AB contribution = 0.0648585521 a.u. W(abef) AA contribution = 0.0066410662 a.u. W(abef) BB contribution = 0.0068131336 a.u. W(abef) AB contribution = 0.0890973508 a.u. W(mbej) AA contribution = -0.0081645298 a.u. W(mbej) BB contribution = -0.0066691831 a.u. W(mbej) AB contribution = -0.2086965010 a.u. After 28 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000183917 0.0010648837 5 40 T1 BB 0.0000233837-0.0010648837 4 40 T2 AA 0.0000017973 0.0022657140 4 2 27 10 T2 BB 0.0000028313 0.0017754943 4 2 40 5 T2 AB 0.0000009269-0.0033754157 5 2 40 10 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0393547 a.u. The BB contribution to the correlation energy is: -0.0330386 a.u. The AB contribution to the correlation energy is: -0.2569246 a.u. The total correlation energy is -0.329317883605 a.u. Convergence information after 28 iterations: Largest element of residual vector : -0.16616253E-07. Largest element of DIIS residual : -0.22679139E-09. W(mnij) AA contribution = 0.0047881045 a.u. W(mnij) BB contribution = 0.0053481844 a.u. W(mnij) AB contribution = 0.0648585521 a.u. W(abef) AA contribution = 0.0066410662 a.u. W(abef) BB contribution = 0.0068131335 a.u. W(abef) AB contribution = 0.0890973508 a.u. W(mbej) AA contribution = -0.0081645298 a.u. W(mbej) BB contribution = -0.0066691831 a.u. W(mbej) AB contribution = -0.2086965012 a.u. After 29 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000183917 0.0010648837 5 40 T1 BB 0.0000233837-0.0010648837 4 40 T2 AA 0.0000017973 0.0022657140 4 2 27 10 T2 BB 0.0000028313 0.0017754943 3 2 27 5 T2 AB 0.0000009269-0.0033754157 5 2 40 10 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0393547 a.u. The BB contribution to the correlation energy is: -0.0330386 a.u. The AB contribution to the correlation energy is: -0.2569246 a.u. The total correlation energy is -0.329317883551 a.u. Convergence information after 29 iterations: Largest element of residual vector : -0.16481046E-08. Largest element of DIIS residual : -0.51273388E-10. W(mnij) AA contribution = 0.0047881045 a.u. W(mnij) BB contribution = 0.0053481844 a.u. W(mnij) AB contribution = 0.0648585521 a.u. W(abef) AA contribution = 0.0066410662 a.u. W(abef) BB contribution = 0.0068131335 a.u. W(abef) AB contribution = 0.0890973508 a.u. W(mbej) AA contribution = -0.0081645298 a.u. W(mbej) BB contribution = -0.0066691831 a.u. W(mbej) AB contribution = -0.2086965012 a.u. After 30 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000183917 0.0010648837 5 40 T1 BB 0.0000233837-0.0010648837 4 40 T2 AA 0.0000017973 0.0022657140 4 2 27 10 T2 BB 0.0000028313 0.0017754942 3 2 27 5 T2 AB 0.0000009269-0.0033754157 5 2 40 10 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0393547 a.u. The BB contribution to the correlation energy is: -0.0330386 a.u. The AB contribution to the correlation energy is: -0.2569246 a.u. The total correlation energy is -0.329317883557 a.u. Convergence information after 30 iterations: Largest element of residual vector : -0.19850677E-08. Largest element of DIIS residual : 0.22006346E-10. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 5 41 ] 0.02786 [ 4 28 ] 0.02786 [ 5 40 ] 0.02380 [ 4 27 ] 0.02380 [ 4 30 ]-0.02342 [ 5 43 ]-0.02342 [ 3 10 ]-0.01626 [ 3 6 ] 0.01058 [ 3 7 ]-0.00996 [ 2 7 ]-0.00937 [ 1 10 ]-0.00802 [ 2 10 ]-0.00782 [ 5 47 ] 0.00740 [ 4 34 ] 0.00740 [ 5 44 ] 0.00696 ----------------------------------------------------------------------------- Norm of T1AA vector ( 89 symmetry allowed elements): 0.0719679082. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AA: i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 5 4 40 27]-0.03232 [ 5 3 40 10]-0.01889 [ 4 3 27 10]-0.01889 [ 5 4 53 9]-0.01618 [ 5 4 41 28]-0.01498 [ 4 3 28 7]-0.01440 [ 5 3 41 7]-0.01440 [ 5 4 42 27]-0.01366 [ 5 4 40 29]-0.01366 [ 4 2 27 10]-0.01212 [ 5 2 40 10]-0.01212 [ 4 2 27 11] 0.01208 [ 5 2 40 11] 0.01208 [ 5 4 42 29]-0.01074 [ 5 4 41 27]-0.00966 ----------------------------------------------------------------------------- Norm of T2AA vector ( 3544 symmetry allowed elements): 0.1022454913. ----------------------------------------------------------------------------- Largest T1 amplitudes for spin case BB: i a i a i a ----------------------------------------------------------------------------- [ 2 5 ]-0.21618 [ 2 10 ] 0.03035 [ 3 27 ]-0.02732 [ 4 40 ]-0.02732 [ 4 42 ]-0.01737 [ 3 29 ]-0.01737 [ 2 7 ] 0.01540 [ 3 30 ]-0.01135 [ 4 43 ]-0.01135 [ 2 6 ]-0.01034 [ 4 41 ] 0.00885 [ 3 28 ] 0.00885 [ 1 5 ] 0.00859 [ 4 48 ] 0.00769 [ 3 35 ] 0.00769 ----------------------------------------------------------------------------- Norm of T1BB vector ( 70 symmetry allowed elements): 0.2258574667. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case BB: i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 3 2 27 5] 0.03464 [ 4 2 40 5] 0.03464 [ 4 3 40 27]-0.03232 [ 4 3 53 9]-0.01618 [ 4 2 42 5] 0.01505 [ 3 2 29 5] 0.01505 [ 4 3 41 28]-0.01498 [ 4 3 42 27]-0.01366 [ 4 3 40 29]-0.01366 [ 3 2 27 11] 0.01207 [ 4 2 40 11] 0.01207 [ 2 1 10 5]-0.01101 [ 4 3 42 29]-0.01074 [ 4 2 40 9]-0.00980 [ 3 2 53 40]-0.00980 ----------------------------------------------------------------------------- Norm of T2BB vector ( 2159 symmetry allowed elements): 0.1023592052. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 3 27 27]-0.08960 [ 5 4 40 40]-0.08960 [ 4 2 27 5] 0.07281 [ 5 2 40 5] 0.07281 [ 5 3 40 27]-0.05434 [ 4 4 27 40]-0.05434 [ 3 3 27 5]-0.05112 [ 3 4 40 5]-0.05112 [ 2 2 27 27]-0.03577 [ 2 2 40 40]-0.03577 [ 3 2 10 5] 0.03466 [ 5 4 42 40]-0.03426 [ 5 4 40 42]-0.03426 [ 4 3 29 27]-0.03426 [ 4 3 27 29]-0.03426 ----------------------------------------------------------------------------- Norm of T2AB vector ( 15030 symmetry allowed elements): 0.3464014327. ----------------------------------------------------------------------------- W(mnij) AA contribution = 0.0047881045 a.u. W(mnij) BB contribution = 0.0053481844 a.u. W(mnij) AB contribution = 0.0648585521 a.u. W(abef) AA contribution = 0.0066410662 a.u. W(abef) BB contribution = 0.0068131335 a.u. W(abef) AB contribution = 0.0890973509 a.u. W(mbej) AA contribution = -0.0081645298 a.u. W(mbej) BB contribution = -0.0066691831 a.u. W(mbej) AB contribution = -0.2086965012 a.u. After 31 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000183917 0.0010648837 5 40 T1 BB 0.0000233837-0.0010648837 4 40 T2 AA 0.0000017973 0.0022657140 4 2 27 10 T2 BB 0.0000028313 0.0017754942 4 2 40 5 T2 AB 0.0000009269-0.0033754157 5 2 40 10 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0393547 a.u. The BB contribution to the correlation energy is: -0.0330386 a.u. The AB contribution to the correlation energy is: -0.2569246 a.u. The total correlation energy is -0.329317883546 a.u. Convergence information after 31 iterations: Largest element of residual vector : 0.53532939E-09. Largest element of DIIS residual : -0.96414951E-11. W(mnij) AA contribution = 0.0047881045 a.u. W(mnij) BB contribution = 0.0053481844 a.u. W(mnij) AB contribution = 0.0648585521 a.u. W(abef) AA contribution = 0.0066410662 a.u. W(abef) BB contribution = 0.0068131335 a.u. W(abef) AB contribution = 0.0890973508 a.u. W(mbej) AA contribution = -0.0081645298 a.u. W(mbej) BB contribution = -0.0066691831 a.u. W(mbej) AB contribution = -0.2086965012 a.u. After 32 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000183917 0.0010648837 5 40 T1 BB 0.0000233837-0.0010648837 4 40 T2 AA 0.0000017973 0.0022657140 4 2 27 10 T2 BB 0.0000028313 0.0017754942 4 2 40 5 T2 AB 0.0000009269-0.0033754157 5 2 40 10 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0393547 a.u. The BB contribution to the correlation energy is: -0.0330386 a.u. The AB contribution to the correlation energy is: -0.2569246 a.u. The total correlation energy is -0.329317883548 a.u. Convergence information after 32 iterations: Largest element of residual vector : 0.95639302E-10. Largest element of DIIS residual : -0.55983477E-11. Amplitude equations converged in 32iterations. The AA contribution to the correlation energy is: -0.0393547 a.u. The BB contribution to the correlation energy is: -0.0330386 a.u. The AB contribution to the correlation energy is: -0.2569246 a.u. The total correlation energy is -0.329317883548 a.u. The CC iterations have converged. ---------------------------------------------- Projected spin multiplicities: ---------------------------------------------- <0|S^2|0> = 0.7500000000. <0|S^2 (T2+T1**2) |0> = 0.0000000000. <0|S^2 T1|0> = 0.0000000000. Projected <0|S^2 exp(T)|0> = 0.7500000000. Approximate spin mult. = 2.0000000000. ---------------------------------------------- Summary of iterative solution of CC equations ----------------------------------------------------------- Correlation Total Iteration Energy Energy ----------------------------------------------------------- 0 -0.336103957851 -92.553576773515 DIIS 1 -0.304881350326 -92.522354165990 DIIS 2 6.132076413249 -86.085396402415 DIIS 3 -0.306468640626 -92.523941456290 DIIS 4 -0.316227024207 -92.533699839871 DIIS 5 -0.323619061883 -92.541091877547 DIIS 6 -0.330790445049 -92.548263260713 DIIS 7 -0.329626342995 -92.547099158659 DIIS 8 -0.329236743886 -92.546709559551 DIIS 9 -0.329001351255 -92.546474166919 DIIS 10 -0.329243312521 -92.546716128185 DIIS 11 -0.329416095924 -92.546888911588 DIIS 12 -0.329387532565 -92.546860348229 DIIS 13 -0.329327295802 -92.546800111466 DIIS 14 -0.329322884455 -92.546795700120 DIIS 15 -0.329316866856 -92.546789682520 DIIS 16 -0.329317833508 -92.546790649173 DIIS 17 -0.329318418501 -92.546791234166 DIIS 18 -0.329318184550 -92.546791000215 DIIS 19 -0.329317925782 -92.546790741446 DIIS 20 -0.329317913548 -92.546790729212 DIIS 21 -0.329317894735 -92.546790710399 DIIS 22 -0.329317886415 -92.546790702080 DIIS 23 -0.329317885855 -92.546790701519 DIIS 24 -0.329317886710 -92.546790702374 DIIS 25 -0.329317884272 -92.546790699936 DIIS 26 -0.329317884067 -92.546790699731 DIIS 27 -0.329317883756 -92.546790699421 DIIS 28 -0.329317883605 -92.546790699269 DIIS 29 -0.329317883551 -92.546790699215 DIIS 30 -0.329317883557 -92.546790699221 DIIS 31 -0.329317883546 -92.546790699210 DIIS 32 -0.329317883548 -92.546790699213 DIIS ----------------------------------------------------------- A miracle has come to pass. The CC iterations have converged. @CHECKOUT-I, Total execution time : 7.2300 seconds. in runit xvcc 0