in shell rm -f FILES 0 ************************************************************************* AAAAA CCCCCC EEEEEEEE SSSSSS 2222222222 AAA AAA CCC EEE SSS SSS 222 222 AAA AAA CCC EEE SSS 222 222 AAAAAAAAA CCC EEEEEE SSSS 222 222 AAA AAA CCC EEE SSS 222 222 AAA AAA CCC EEE SSS SSS 222 222 AAA AAA CCCCCC EEEEEEEE SSSSSS 2222222222 ************************************************************************* ******************************************************* * ACES2: Advanced Concepts in Electronic Structure II * ******************************************************* Department of Chemistry Institut fuer Physikalische Chemie University of Texas at Austin Universitaet Mainz Austin, TX 48792, USA D-55099 Mainz, Germany Mainz-Austin-Budapest-Version 2005 ------------------------------------------------------------------- input from ZMAT file ------------------------------------------------------------------- Carbon monoxide, CCSD/aug-pVDZ triplet excitation energies C O 1 R R = 1.139804697867341 *ACES2(CALC=CCSD,BASIS=AUG-PVDZ,EXCITE=EOMEE,REF=UHF ESTATE_CONV=10,SCF_CONV=10,CC_CONV=10) %excite* 1 2 1 7 0 8 0 1.0 2 7 0 8 0 -1.0 ------------------------------------------------------------------- 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 UHF [ 1] *** CC_EXPORDER ICCEOR 5 *** TAMP_SUM IEVERY 5 *** NTOP_TAMP ITOPT2 15 *** CCORBOPT ICCORB OFF [ 0] x 0.01 SCF_MAXCYC ISCFCY 150 cycles OCCUPATION IOCCU ESTIMATED BY SCF PROPS IPROPS OFF [ 0] *** RELAX_DENS IRDENS OFF [ 0] *** SCF_EXPORDE IRPPOR 6 *** CC_EXTRAPOL ICCEXT DIIS [ 1] *** BRUECKNER IBRKNR OFF [ 0] *** XFIELD IXEFLD 0 x 10-6 YFIELD IYEFLD 0 x 10-6 ZFIELD IZEFLD 0 x 10-6 SAVE_INTS ISVINT OFF [ 0] *** DROPMO IDRPMO NONE CHARGE ICHRGE 0 *** MULTIPLICTY IMULTP 1 *** CPHF_CONVER ICPHFT 10D- 12 *** CPHF_MAXCYC ICPHFC 64 cycles INCORE INCORE OFF [ 0] *** MEMORY_SIZE IMEMSZ 6500000 words FILE_RECSIZ IFLREC 4096 words NON-HF INONHF OFF [ 0] *** ORBITALS IORBTP STANDARD [ 0] *** SCF_EXPSTAR IRPPLS 8 *** LOCK_ORBOCC ILOCOC OFF [ 0] *** HBAR IHBAR ON [ 1] *** 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 AUG-PVDZ [ 33] *** SPHERICAL IDFGHI ON [ 1] *** RESET_FLAGS IRESET OFF [ 0] *** PERT_ORB IPTORB STANDARD [ 0] *** GENBAS_1 IGNBS1 0 *** GENBAS_2 IGNBS2 0 *** GENBAS_3 IGNBS3 0 *** COORDINATES ICOORD INTERNAL [ 0] *** SYM_CHECK ISYMCK OVERRIDE [ 1] *** SCF_PRINT ISCFPR 0 *** ECP IECP OFF [ 0] *** RESTART_CC ICCRES OFF [ 0] *** TRANS_INV ITRAIN USE [ 0] *** HFSTABILITY ISTABL OFF [ 0] *** ROT_EVEC ROTVEC 0 *** BRUCK_CONV IBRTOL 10D- 4 *** UNITS IUNITS ANGSTROM [ 0] *** FD_USEGROUP IFDGRP FULL [ 0] *** FD_PROJECT IFDPRJ ON [ 0] *** FD_CALTYPE IFDCAL GRADONLY [ 0] *** VTRAN IVTRAN FULL/PARTIAL [ 0] *** HF2_FILE IHF2Fl USE [ 1] *** SUBGROUP ISUBGP DEFAULT [ 0] *** SUBGRPAXIS ISBXYZ X [ 0] *** EXCITE IEXCIT EOMEE [ 3] *** 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- 10 *** DIRECT IDIRCT OFF [ 0] *** GAMMA_ABCD IGABCD STORE [ 0] *** LINEQ_TYPE ILTYPE DIIS [ 1] *** LINEQ_MAXCY ILMAXC 50 *** RESRAMAN IRESRM OFF [ 0] *** PSI IPSI OFF [ 0] *** GAMMA_ABCI IGABCI STORE [ 0] *** ESTATE_DIAG IEXDIG ITERATIVE [ 0] *** FC_FIELD IFINFC 0 x 10-6 SD_FIELD IFINSD 0 x 10-6 DIFF_TYPE IDIFTY RELAXED [ 0] *** LINEQ_EXPOR ILMAXD 5 *** FINITE_PERT IFIPER 0 x 10-6 ANHARMONIC IANHAR OFF [ 0] *** CC_PROGRAM ICCPRO VCC [ 0] *** OPEN-SHELL IOPEN SPIN-ORBITAL [ 0] *** UIJ_THRESHO IUIJTH 25 *** SCF_DAMPING IDAMP 0 x 10-3 PROP_INTEGR IINTYP INTERNAL [ 0] *** ANH_SYMMETR IANHSM ABELIAN [ 0] *** ANH_ALGORIT IANALG STANDARD [ 0] *** EOM_NONIT EOMNON OFF [ 0] *** GEO_ALGORIT IGEALG STANDARD [ 0] *** ANH_DERIVAT IANDER SECOND [ 1] *** SPINROTATIO ISRCON OFF [ 0] *** CIS_CONV ICISTL 5 *** ANH_STEPSIZ ICUBST 50000 x 10-6 SPIN_FLIP ISPFLP OFF [ 0] *** GRID IGRID OFF [ 0] *** DBOC IDBOC OFF [ 0] *** EOMFOLLOW IEOMSR ENERGY [ 0] *** T3_EXTRAPOL IT3EXT OFF [ 0] *** ESTATE_LOCK IESLOC OFF [ 0] *** UNOS IUNOS OFF [ 0] *** FREQ_ALGORI IVIALG STANDARD [ 0] *** RELATIVIST IRELAT OFF [ 0] *** FROZEN_CORE IFROCO OFF [ 0] *** EXCITATION IEXCIT 0 *** MRCC_INPUT IMRCC ON [ 1] *** GIAO IGIAO OFF [ 1] *** EOM_NSING IEOMSI 10D- 0 *** EOM_NTRIP IEOMTR 10D- 0 *** EOM_NSTATES IMRCCD DAVIDSON [ 0] *** MRCC_DIAG IEOMST 10D- 0 *** NEWNORM INEWNO OFF [ 0] *** TESTSUITE ITESTS OFF [ 0] *** BUFFERSIZE IBUFFS 600 *** SPINORBIT ISOCAL OFF [ 0] *** DCT IDCT OFF [ 0] *** PARALLEL IPARAL ON [ 1] *** PARA_PRINT IPPRIN 0 *** COMM_SIZE IPSIZE *** *** PARA_INT IPINTS ON [ 1] *** RAMAN_INT IRAMIN OFF [ 0] *** RAMAN_ORB IRAMRE UNRELAXED [ 0] *** ------------------------------------------------------------------- 2 entries found in Z-matrix Job Title : Carbon monoxide, CCSD/aug-pVDZ triplet excitation energies 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 O 1 R *Initial values for internal coordinates* Name Value R 1.139805 -------------------------------------------------------------------------------- 1 C 6 12.00000 2 O 8 15.99491 Rotational constants (in cm-1): 1.8925686631 1.8925686631 Rotational constants (in MHz): 56737.7890930025 56737.7890930025 ******************************************************************************** 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 22.28496 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 1.23064327 O 8 0.00000000 0.00000000 -0.92327590 ---------------------------------------------------------------- Interatomic distance matrix (Angstroms) C O [ 1] [ 2] C [ 1] 0.00000 O [ 2] 1.13980 0.00000 Rotational constants (in cm-1): 1.8925686631 0.0000000000 Rotational constants (in MHz): 56737.7890930025 0.0000000000 There are 46 basis functions. in runit xjoda 0 54 0 Serial version of molecule started ------------------------------------------------------------------- input from MOL file ------------------------------------------------------------------- INTGRL 1 0 1 0 0 0 0 0 0 *** ACES2 Program System (Release V0.1) *** Carbon monoxide, CCSD/aug-pVDZ triplet excitation energies 2 2 X Y 0.10E-08 0 0 9999.00 3.00 6.00000000 1 3 1 1 1 C #1 0.000000000000 0.000000000000 1.230643266268 10 4 6665.0000000000 0.0006920000 -0.0001460000 0.000000000 0.0000000000 1000.0000000000 0.0053290000 -0.0011540000 0.000000000 0.0000000000 228.0000000000 0.0270770000 -0.0057250000 0.000000000 0.0000000000 64.7100000000 0.1017180000 -0.0233120000 0.000000000 0.0000000000 21.0600000000 0.2747400000 -0.0639550000 0.000000000 0.0000000000 7.4950000000 0.4485640000 -0.1499810000 0.000000000 0.0000000000 2.7970000000 0.2850740000 -0.1272620000 0.000000000 0.0000000000 0.5215000000 0.0152040000 0.5445290000 0.000000000 0.0000000000 0.1596000000 -0.0031910000 0.5804960000 1.000000000 0.0000000000 0.0469000000 0.0000000000 0.0000000000 0.000000000 1.0000000000 5 3 9.4390000000 0.0381090000 0.0000000000 0.000000000 2.0020000000 0.2094800000 0.0000000000 0.000000000 0.5456000000 0.5085570000 0.0000000000 0.000000000 0.1517000000 0.4688420000 1.0000000000 0.000000000 0.0404100000 0.0000000000 0.0000000000 1.000000000 2 2 0.5500000000 1.0000000000 0.0000000000 0.1510000000 0.0000000000 1.0000000000 8.00000000 1 3 1 1 1 O #2 0.000000000000 0.000000000000 -0.923275899674 10 4 11720.0000000000 0.0007100000 -0.0001600000 0.000000000 0.0000000000 1759.0000000000 0.0054700000 -0.0012630000 0.000000000 0.0000000000 400.8000000000 0.0278370000 -0.0062670000 0.000000000 0.0000000000 113.7000000000 0.1048000000 -0.0257160000 0.000000000 0.0000000000 37.0300000000 0.2830620000 -0.0709240000 0.000000000 0.0000000000 13.2700000000 0.4487190000 -0.1654110000 0.000000000 0.0000000000 5.0250000000 0.2709520000 -0.1169550000 0.000000000 0.0000000000 1.0130000000 0.0154580000 0.5573680000 0.000000000 0.0000000000 0.3023000000 -0.0025850000 0.5727590000 1.000000000 0.0000000000 0.0789600000 0.0000000000 0.0000000000 0.000000000 1.0000000000 5 3 17.7000000000 0.0430180000 0.0000000000 0.000000000 3.8540000000 0.2289130000 0.0000000000 0.000000000 1.0460000000 0.5087280000 0.0000000000 0.000000000 0.2753000000 0.4605310000 1.0000000000 0.000000000 0.0685600000 0.0000000000 0.0000000000 1.000000000 2 2 1.1850000000 1.0000000000 0.0000000000 0.3320000000 0.0000000000 1.0000000000 FINISH ------------------------------------------------------------------- One- and two-electron integrals over symmetry-adapted AOs are calculated. Spherical harmonics are used. Integrals less than 0.10E-13 are neglected. Nuclear repulsion energy : 22.2849588596 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 0.03000 seconds. @TWOEL-I, 20634 integrals of symmetry type I I I I @TWOEL-I, 54522 integrals of symmetry type I J I J @TWOEL-I, 31497 integrals of symmetry type I I J J @TWOEL-I, 23276 integrals of symmetry type I J K L @TWOEL-I, Total number of 2-e integrals 129929. @MOLECU-I, Two electron integrals required 0.32000 seconds. @CHECKOUT-I, Total execution time : 0.3500 seconds. in runit xvmol 0 GETMEM: Allocated 24 MB of memory in. @CHECKOUT-I, Total execution time : 0.0100 seconds. in runit xvmol2ja 0 scf called There are 46 functions in the AO basis. There are 4 irreducible representations. Irrep # of functions 1 22 2 10 3 10 4 4 Parameters for SCF calculation: SCF reference function: UHF 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: 166679 words required. Fock matrices are constructed from AO integral file. GETMEM: Allocated 0 MB of memory in. Initialization and symmetry analysis required 0.000 seconds. norm,i 1 1.00000000000000 norm,i 2 1.00000000000000 norm,i 3 1.00000000000000 norm,i 4 1.00000000000000 norm,i 5 1.00000000000000 norm,i 6 1.00000000000000 norm,i 7 1.00000000000000 norm,i 8 12.0000000000000 norm,i 9 12.0000000000000 norm,i 10 4.00000000000000 norm,i 11 4.00000000000000 norm,i 12 1.00000000000000 norm,i 13 1.00000000000000 norm,i 14 1.00000000000000 norm,i 15 1.00000000000000 norm,i 16 1.00000000000000 norm,i 17 1.00000000000000 norm,i 18 1.00000000000000 norm,i 19 12.0000000000000 norm,i 20 12.0000000000000 norm,i 21 4.00000000000000 norm,i 22 4.00000000000000 norm,i 23 0.569417960658775 norm,i 24 0.398322124413043 norm,i 25 0.372305505528857 norm,i 26 0.00000000000000D+000 norm,i 27 0.938107385967064 norm,i 28 0.599850600825820 norm,i 29 0.00000000000000D+000 norm,i 30 0.504006672788477 norm,i 31 -0.640680737033778 norm,i 32 0.382186138843605 norm,i 33 0.569417960658775 norm,i 34 0.00000000000000D+000 norm,i 35 0.00000000000000D+000 norm,i 36 0.00000000000000D+000 norm,i 37 0.00000000000000D+000 norm,i 38 1.00000000000000 norm,i 39 0.00000000000000D+000 norm,i 40 0.00000000000000D+000 norm,i 41 0.00000000000000D+000 norm,i 42 0.00000000000000D+000 norm,i 43 0.00000000000000D+000 norm,i 44 5.49596909987474D-312 norm,i 45 2.07955587562521D-312 norm,i 46 7.23600564887140D-312 @INITGES-I, Occupancies from core Hamiltonian: Alpha population by irrep: 5 1 1 0 Beta population by irrep: 5 1 1 0 -------------------------------------------------------------------- Iteration Total Energy Largest Density Difference -------------------------------------------------------------------- 0 22.2849588596 0.0000000000D+00 current occupation vector 5 1 1 0 5 1 1 0 processed 20634 ao basis integrals from 35 buffers. processed 31497 ao basis integrals from 53 buffers. processed 54522 ao basis integrals from 91 buffers. 1 -101.8132894529 0.5835573187D+01 largest error matrix element: 0.2012331557D+01 norm of error vector: 0.6863546576D+01 current occupation vector 5 1 1 0 5 1 1 0 processed 20634 ao basis integrals from 35 buffers. processed 31497 ao basis integrals from 53 buffers. processed 54522 ao basis integrals from 91 buffers. 2 -99.5645868286 0.5769732622D+01 largest error matrix element: 0.1746302847D+01 norm of error vector: 0.6079043047D+01 current occupation vector 5 1 1 0 5 1 1 0 processed 20634 ao basis integrals from 35 buffers. processed 31497 ao basis integrals from 53 buffers. processed 54522 ao basis integrals from 91 buffers. 3 -105.3540133635 0.4403890132D+01 largest error matrix element: 0.1799335616D+01 norm of error vector: 0.6834126762D+01 current occupation vector 5 1 1 0 5 1 1 0 processed 20634 ao basis integrals from 35 buffers. processed 31497 ao basis integrals from 53 buffers. processed 54522 ao basis integrals from 91 buffers. 4 -101.2163711349 0.4402646542D+01 largest error matrix element: 0.1813283521D+01 norm of error vector: 0.6321918828D+01 current occupation vector 5 1 1 0 5 1 1 0 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 1 -1.85407245112401D-014 1.60067643368254D-013 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 1 -6.66133814775094D-016 3.14277685061873D-015 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 2 -2.66453525910038D-015 -7.03058544544063D-015 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 2 3.33066907387547D-016 -3.01277105750048D-016 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 3 -4.88498130835069D-015 -9.50392147275218D-015 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 3 6.66133814775094D-016 -1.42128720565148D-016 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 4 7.77156117237610D-016 -4.04017775181356D-017 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 4 3.33066907387547D-016 2.39341017707964D-016 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 1 -1.85407245112401D-014 1.60067643368254D-013 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 1 -6.66133814775094D-016 3.14277685061873D-015 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 2 -2.66453525910038D-015 -7.03058544544063D-015 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 2 3.33066907387547D-016 -3.01277105750048D-016 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 3 -4.88498130835069D-015 -9.50392147275218D-015 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 3 6.66133814775094D-016 -1.42128720565148D-016 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 4 7.77156117237610D-016 -4.04017775181356D-017 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 4 3.33066907387547D-016 2.39341017707964D-016 processed 20634 ao basis integrals from 35 buffers. processed 31497 ao basis integrals from 53 buffers. processed 54522 ao basis integrals from 91 buffers. 5 -104.1590279464 0.4401261565D+01 largest error matrix element: -0.1684546523D+01 norm of error vector: 0.7029314880D+01 current occupation vector 5 1 1 0 5 1 1 0 processed 20634 ao basis integrals from 35 buffers. processed 31497 ao basis integrals from 53 buffers. processed 54522 ao basis integrals from 91 buffers. 6 -100.7785451858 0.4370210758D+01 largest error matrix element: -0.1720160091D+01 norm of error vector: 0.6893949385D+01 current occupation vector 5 1 1 0 5 1 1 0 processed 20634 ao basis integrals from 35 buffers. processed 31497 ao basis integrals from 53 buffers. processed 54522 ao basis integrals from 91 buffers. 7 -104.0983947695 0.3755869532D+01 largest error matrix element: -0.1651391084D+01 norm of error vector: 0.7045445874D+01 current occupation vector 5 1 1 0 5 1 1 0 processed 20634 ao basis integrals from 35 buffers. processed 31497 ao basis integrals from 53 buffers. processed 54522 ao basis integrals from 91 buffers. 8 -100.7184366248 0.3749104160D+01 largest error matrix element: 0.1701400315D+01 norm of error vector: 0.6935071786D+01 current occupation vector 5 1 1 0 5 1 1 0 processed 20634 ao basis integrals from 35 buffers. processed 31497 ao basis integrals from 53 buffers. processed 54522 ao basis integrals from 91 buffers. 9 -112.1961487856 0.1974378824D+01 largest error matrix element: -0.5547874184D+00 norm of error vector: 0.2289082144D+01 current occupation vector 5 1 1 0 5 1 1 0 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 1 -1.88737914186277D-014 -7.19092757725109D-014 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 1 1.77635683940025D-015 7.85176611417486D-016 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 2 -2.22044604925031D-015 -1.48883779335092D-014 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 2 -4.44089209850063D-016 -8.11752066237468D-016 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 3 -1.11022302462516D-016 -1.21853496459327D-014 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 3 1.11022302462516D-016 -1.89129340022604D-015 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 4 2.33146835171283D-015 4.22046428094856D-016 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 4 2.22044604925031D-016 5.06270997003854D-017 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 1 -1.88737914186277D-014 -7.19092757725109D-014 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 1 1.77635683940025D-015 7.85176611417486D-016 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 2 -2.22044604925031D-015 -1.48883779335092D-014 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 2 -4.44089209850063D-016 -8.11752066237468D-016 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 3 -1.11022302462516D-016 -1.21853496459327D-014 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 3 1.11022302462516D-016 -1.89129340022604D-015 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 4 2.33146835171283D-015 4.22046428094856D-016 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 4 2.22044604925031D-016 5.06270997003854D-017 processed 20634 ao basis integrals from 35 buffers. processed 31497 ao basis integrals from 53 buffers. processed 54522 ao basis integrals from 91 buffers. 10 -112.6072258578 0.2508623113D+00 largest error matrix element: -0.2654007130D+00 norm of error vector: 0.1095080514D+01 current occupation vector 5 1 1 0 5 1 1 0 processed 20634 ao basis integrals from 35 buffers. processed 31497 ao basis integrals from 53 buffers. processed 54522 ao basis integrals from 91 buffers. 11 -112.7479026877 0.1386484138D+00 largest error matrix element: -0.5448138250D-01 norm of error vector: 0.1865547963D+00 current occupation vector 5 1 1 0 5 1 1 0 processed 20634 ao basis integrals from 35 buffers. processed 31497 ao basis integrals from 53 buffers. processed 54522 ao basis integrals from 91 buffers. 12 -112.7531900482 0.3436201162D-01 largest error matrix element: 0.7095268266D-02 norm of error vector: 0.2575227743D-01 current occupation vector 5 1 1 0 5 1 1 0 processed 20634 ao basis integrals from 35 buffers. processed 31497 ao basis integrals from 53 buffers. processed 54522 ao basis integrals from 91 buffers. 13 -112.7533359951 0.1330632103D-01 largest error matrix element: 0.5677371139D-02 norm of error vector: 0.1807863652D-01 current occupation vector 5 1 1 0 5 1 1 0 processed 20634 ao basis integrals from 35 buffers. processed 31497 ao basis integrals from 53 buffers. processed 54522 ao basis integrals from 91 buffers. 14 -112.7533706012 0.4804743634D-02 largest error matrix element: -0.6355865321D-03 norm of error vector: 0.2052083630D-02 current occupation vector 5 1 1 0 5 1 1 0 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 1 -2.08721928629529D-014 1.27546287600750D-013 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 1 1.99840144432528D-015 1.01664501190548D-014 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 2 -6.88338275267597D-015 -7.73979332907514D-015 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 2 2.22044604925031D-016 3.48619262788471D-016 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 3 -2.88657986402541D-015 -1.38541471579613D-014 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 3 4.44089209850063D-016 -2.64772637664431D-016 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 4 7.77156117237610D-016 2.81850668148205D-016 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 4 0.00000000000000D+000 1.04218250578983D-016 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 1 -2.08721928629529D-014 1.27546287600750D-013 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 1 1.99840144432528D-015 1.01664501190548D-014 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 2 -6.88338275267597D-015 -7.73979332907514D-015 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 2 2.22044604925031D-016 3.48619262788471D-016 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 3 -2.88657986402541D-015 -1.38541471579613D-014 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 3 4.44089209850063D-016 -2.64772637664431D-016 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 4 7.77156117237610D-016 2.81850668148205D-016 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 4 0.00000000000000D+000 1.04218250578983D-016 processed 20634 ao basis integrals from 35 buffers. processed 31497 ao basis integrals from 53 buffers. processed 54522 ao basis integrals from 91 buffers. 15 -112.7533712011 0.1107374259D-02 largest error matrix element: -0.8218976544D-04 norm of error vector: 0.3260816398D-03 current occupation vector 5 1 1 0 5 1 1 0 processed 20634 ao basis integrals from 35 buffers. processed 31497 ao basis integrals from 53 buffers. processed 54522 ao basis integrals from 91 buffers. 16 -112.7533712163 0.1176987924D-03 largest error matrix element: -0.5721889835D-05 norm of error vector: 0.2680814070D-04 current occupation vector 5 1 1 0 5 1 1 0 processed 20634 ao basis integrals from 35 buffers. processed 31497 ao basis integrals from 53 buffers. processed 54522 ao basis integrals from 91 buffers. 17 -112.7533712164 0.1030380013D-04 largest error matrix element: -0.8898986449D-06 norm of error vector: 0.5403183718D-05 current occupation vector 5 1 1 0 5 1 1 0 processed 20634 ao basis integrals from 35 buffers. processed 31497 ao basis integrals from 53 buffers. processed 54522 ao basis integrals from 91 buffers. 18 -112.7533712164 0.2520777400D-05 largest error matrix element: -0.3072381419D-06 norm of error vector: 0.9877480451D-06 current occupation vector 5 1 1 0 5 1 1 0 processed 20634 ao basis integrals from 35 buffers. processed 31497 ao basis integrals from 53 buffers. processed 54522 ao basis integrals from 91 buffers. 19 -112.7533712164 0.3487747334D-06 largest error matrix element: -0.3870104378D-07 norm of error vector: 0.2134018522D-06 current occupation vector 5 1 1 0 5 1 1 0 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 1 -1.26565424807268D-014 1.30818920996130D-013 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 1 -3.21964677141295D-015 4.88590549491650D-015 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 2 -7.66053886991358D-015 -6.96389061380431D-015 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 2 3.33066907387547D-016 1.02695595367114D-015 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 3 -3.99680288865056D-015 -9.66797312487358D-015 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 3 -6.66133814775094D-016 5.72983722211187D-016 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 4 1.22124532708767D-015 8.77052570800407D-016 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 4 -1.11022302462516D-016 4.84076880901220D-017 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 1 -1.26565424807268D-014 1.30818920996130D-013 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 1 -3.21964677141295D-015 4.88590549491650D-015 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 2 -7.66053886991358D-015 -6.96389061380431D-015 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 2 3.33066907387547D-016 1.02695595367114D-015 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 3 -3.99680288865056D-015 -9.66797312487358D-015 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 3 -6.66133814775094D-016 5.72983722211187D-016 sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 4 1.22124532708767D-015 8.77052570800407D-016 reorthoganalization of MOs is carried out sum over diagonal and offdiagdiagonal of C(T)*S*C for irrep 4 -1.11022302462516D-016 4.84076880901220D-017 processed 20634 ao basis integrals from 35 buffers. processed 31497 ao basis integrals from 53 buffers. processed 54522 ao basis integrals from 91 buffers. 20 -112.7533712164 0.1375142670D-06 largest error matrix element: -0.3465849635D-08 norm of error vector: 0.1509301963D-07 current occupation vector 5 1 1 0 5 1 1 0 processed 20634 ao basis integrals from 35 buffers. processed 31497 ao basis integrals from 53 buffers. processed 54522 ao basis integrals from 91 buffers. 21 -112.7533712164 0.5631974886D-08 largest error matrix element: -0.1400788043D-08 norm of error vector: 0.3857013331D-08 current occupation vector 5 1 1 0 5 1 1 0 processed 20634 ao basis integrals from 35 buffers. processed 31497 ao basis integrals from 53 buffers. processed 54522 ao basis integrals from 91 buffers. 22 -112.7533712164 0.1268130378D-08 largest error matrix element: 0.9390643902D-10 norm of error vector: 0.4977727187D-09 current occupation vector 5 1 1 0 5 1 1 0 processed 20634 ao basis integrals from 35 buffers. processed 31497 ao basis integrals from 53 buffers. processed 54522 ao basis integrals from 91 buffers. 23 -112.7533712164 0.1513524861D-09 largest error matrix element: -0.2592127088D-10 norm of error vector: 0.8630658794D-10 current occupation vector 5 1 1 0 5 1 1 0 SCF has converged. processed 20634 ao basis integrals from 35 buffers. processed 31497 ao basis integrals from 53 buffers. processed 54522 ao basis integrals from 91 buffers. E(SCF)= -112.7533712164 0.2424727086D-10 Eigenvector printing suppressed. The average multiplicity is 1.0000000 The expectation value of S**2 is 0.0000000 @PUTMOS-I, Writing converged MOs to NEWMOS. @PUTMOS-I, Symmetry 1 Full 5 Partial 2 @PUTMOS-I, Symmetry 2 Full 2 Partial 2 @PUTMOS-I, Symmetry 3 Full 2 Partial 2 @PUTMOS-I, Symmetry 4 Full 1 Partial 0 @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 = 27.2116080 eV) MO # E(hartree) E(eV) FULLSYM COMPSYM ---- -------------------- -------------------- ------- --------- 1 1 -20.6788421868 -562.7045474823 SG+ A1 (1) 2 2 -11.3786236674 -309.6306468180 SG+ A1 (1) 3 3 -1.5218898378 -41.4130696854 SG+ A1 (1) 4 4 -0.8073129593 -21.9682837829 SG+ A1 (1) 5 23 -0.6360460537 -17.3078358820 PI B1 (2) 6 33 -0.6360460537 -17.3078358820 PI B2 (3) 7 5 -0.5560119311 -15.1299787115 SG+ A1 (1) +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 8 24 0.0780316441 2.1233665111 PI B1 (2) 9 34 0.0780316441 2.1233665111 PI B2 (3) 10 6 0.0815656733 2.2195331277 SG+ A1 (1) 11 7 0.1053062196 2.8655515689 SG+ A1 (1) 12 35 0.1677350002 4.5643390735 PI B2 (3) 13 25 0.1677350002 4.5643390735 PI B1 (2) 14 8 0.2251210685 6.1259062695 SG+ A1 (1) 15 36 0.2478266588 6.7437618919 PI B2 (3) 16 26 0.2478266588 6.7437618919 PI B1 (2) 17 9 0.3350594450 9.1175062729 SG+ A1 (1) 18 10 0.4335543084 11.7977098877 DE A1 (1) 19 43 0.4335543084 11.7977098877 DE A2 (4) 20 11 0.5207471975 14.1703686042 SG+ A1 (1) 21 27 0.6007547613 16.3475030674 PI B1 (2) 22 37 0.6007547613 16.3475030674 PI B2 (3) 23 12 0.6971534165 18.9706654852 SG+ A1 (1) 24 38 0.7475431696 20.3418516950 PI B2 (3) 25 28 0.7475431696 20.3418516950 PI B1 (2) 26 13 0.9307776339 25.3279561086 SG+ A1 (1) 27 14 1.0534989900 28.6674015445 SG+ A1 (1) 28 44 1.0538853992 28.6779163598 DE A2 (4) 29 15 1.0538853992 28.6779163598 DE A1 (1) 30 29 1.2049898022 32.7897101410 PI B1 (2) 31 39 1.2049898022 32.7897101410 PI B2 (3) 32 16 1.4278334922 38.8536452804 SG+ A1 (1) 33 17 1.6509686064 44.9255105389 DE A1 (1) 34 45 1.6509686064 44.9255105389 DE A2 (4) 35 30 1.6648191879 45.3024071316 PI B1 (2) 36 40 1.6648191879 45.3024071316 PI B2 (3) 37 31 1.9628146762 53.4113435462 PI B1 (2) 38 41 1.9628146762 53.4113435462 PI B2 (3) 39 18 2.1263795095 57.8622056709 SG+ A1 (1) 40 19 2.2154044676 60.2847179329 SG+ A1 (1) 41 20 2.9752703254 80.9618897884 SG+ A1 (1) 42 46 3.5506139989 96.6179162968 DE A2 (4) 43 21 3.5506139989 96.6179162968 DE A1 (1) 44 32 3.6705153456 99.8806247424 PI B1 (2) 45 42 3.6705153456 99.8806247424 PI B2 (3) 46 22 4.0222951568 109.4531190659 SG+ A1 (1) ORBITAL EIGENVALUES ( BETA) (1H = 27.2116080 eV) MO # E(hartree) E(eV) FULLSYM COMPSYM ---- -------------------- -------------------- ------- --------- 1 1 -20.6788421868 -562.7045474823 SG+ A1 (1) 2 2 -11.3786236674 -309.6306468180 SG+ A1 (1) 3 3 -1.5218898378 -41.4130696854 SG+ A1 (1) 4 4 -0.8073129593 -21.9682837829 SG+ A1 (1) 5 23 -0.6360460537 -17.3078358820 PI B1 (2) 6 33 -0.6360460537 -17.3078358820 PI B2 (3) 7 5 -0.5560119311 -15.1299787115 SG+ A1 (1) +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 8 24 0.0780316441 2.1233665111 PI B1 (2) 9 34 0.0780316441 2.1233665111 PI B2 (3) 10 6 0.0815656733 2.2195331277 SG+ A1 (1) 11 7 0.1053062196 2.8655515689 SG+ A1 (1) 12 35 0.1677350002 4.5643390735 PI B2 (3) 13 25 0.1677350002 4.5643390735 PI B1 (2) 14 8 0.2251210685 6.1259062695 SG+ A1 (1) 15 36 0.2478266588 6.7437618919 PI B2 (3) 16 26 0.2478266588 6.7437618919 PI B1 (2) 17 9 0.3350594450 9.1175062729 SG+ A1 (1) 18 10 0.4335543084 11.7977098877 DE A1 (1) 19 43 0.4335543084 11.7977098877 DE A2 (4) 20 11 0.5207471975 14.1703686042 SG+ A1 (1) 21 27 0.6007547613 16.3475030674 PI B1 (2) 22 37 0.6007547613 16.3475030674 PI B2 (3) 23 12 0.6971534165 18.9706654852 SG+ A1 (1) 24 38 0.7475431696 20.3418516950 PI B2 (3) 25 28 0.7475431696 20.3418516950 PI B1 (2) 26 13 0.9307776339 25.3279561086 SG+ A1 (1) 27 14 1.0534989900 28.6674015445 SG+ A1 (1) 28 44 1.0538853992 28.6779163598 DE A2 (4) 29 15 1.0538853992 28.6779163598 DE A1 (1) 30 29 1.2049898022 32.7897101410 PI B1 (2) 31 39 1.2049898022 32.7897101410 PI B2 (3) 32 16 1.4278334922 38.8536452804 SG+ A1 (1) 33 17 1.6509686064 44.9255105389 DE A1 (1) 34 45 1.6509686064 44.9255105389 DE A2 (4) 35 30 1.6648191879 45.3024071316 PI B1 (2) 36 40 1.6648191879 45.3024071316 PI B2 (3) 37 31 1.9628146762 53.4113435462 PI B1 (2) 38 41 1.9628146762 53.4113435462 PI B2 (3) 39 18 2.1263795095 57.8622056709 SG+ A1 (1) 40 19 2.2154044676 60.2847179329 SG+ A1 (1) 41 20 2.9752703254 80.9618897884 SG+ A1 (1) 42 46 3.5506139989 96.6179162968 DE A2 (4) 43 21 3.5506139989 96.6179162968 DE A1 (1) 44 32 3.6705153456 99.8806247424 PI B1 (2) 45 42 3.6705153456 99.8806247424 PI B2 (3) 46 22 4.0222951568 109.4531190659 SG+ A1 (1) VSCF finished. @CHECKOUT-I, Total execution time : 0.2700 seconds. in runit xvscf 0 scf called here for findif GETMEM: Allocated 24 MB of memory in. Full UHF integral transformation Transformation of IIII integrals : 2 passes through the AO integral file were required. 20634 AO integrals were read. 30435 MO integrals (Spin case AAAA) were written to HF2AA. 30435 MO integrals (Spin case BBBB) were written to HF2BB. 60497 MO integrals (Spin case AABB) were written to HF2AB. Transformation of IIJJ integrals : 2 passes through the AO integral file were required. 31497 AO integrals were read. 34270 MO integrals (Spin case AAAA) were written to HF2AA. 34270 MO integrals (Spin case BBBB) were written to HF2BB. 68540 MO integrals (Spin case AABB) were written to HF2AB. Transformation of IJIJ integrals : 2 passes through the AO integral file were required. 54522 AO integrals were read. 58578 MO integrals (Spin case AAAA) were written to HF2AA. 58578 MO integrals (Spin case BBBB) were written to HF2BB. 116448 MO integrals (Spin case AABB) were written to HF2AB. Transformation of IJKL integrals : 2 passes through the AO integral file were required. 23276 AO integrals were read. 25387 MO integrals (Spin case AAAA) were written to HF2AA. 25387 MO integrals (Spin case BBBB) were written to HF2BB. 50774 MO integrals (Spin case AABB) were written to HF2AB. Summary of active molecular orbitals: ------------------------------------------------------------------------ * Spin case alpha * Index Eigenvalue Symmetry Index Eigenvalue Symmetry ------------------------------------------------------------------------ 1 -20.6788422 1 24 4.0222952 1 2 -11.3786237 1 25 0.0780316 2 3 -1.5218898 1 26 0.1677350 2 4 -0.8073130 1 27 0.2478267 2 5 -0.5560119 1 28 0.6007548 2 6 -0.6360461 2 29 0.7475432 2 7 -0.6360461 3 30 1.2049898 2 8 0.0815657 1 31 1.6648192 2 9 0.1053062 1 32 1.9628147 2 10 0.2251211 1 33 3.6705153 2 11 0.3350594 1 34 0.0780316 3 12 0.4335543 1 35 0.1677350 3 13 0.5207472 1 36 0.2478267 3 14 0.6971534 1 37 0.6007548 3 15 0.9307776 1 38 0.7475432 3 16 1.0534990 1 39 1.2049898 3 17 1.0538854 1 40 1.6648192 3 18 1.4278335 1 41 1.9628147 3 19 1.6509686 1 42 3.6705153 3 20 2.1263795 1 43 0.4335543 4 21 2.2154045 1 44 1.0538854 4 22 2.9752703 1 45 1.6509686 4 23 3.5506140 1 46 3.5506140 4 ------------------------------------------------------------------------ ------------------------------------------------------------------------ * Spin case beta * Index Eigenvalue Symmetry Index Eigenvalue Symmetry ------------------------------------------------------------------------ 1 -20.6788422 1 24 4.0222952 1 2 -11.3786237 1 25 0.0780316 2 3 -1.5218898 1 26 0.1677350 2 4 -0.8073130 1 27 0.2478267 2 5 -0.5560119 1 28 0.6007548 2 6 -0.6360461 2 29 0.7475432 2 7 -0.6360461 3 30 1.2049898 2 8 0.0815657 1 31 1.6648192 2 9 0.1053062 1 32 1.9628147 2 10 0.2251211 1 33 3.6705153 2 11 0.3350594 1 34 0.0780316 3 12 0.4335543 1 35 0.1677350 3 13 0.5207472 1 36 0.2478267 3 14 0.6971534 1 37 0.6007548 3 15 0.9307776 1 38 0.7475432 3 16 1.0534990 1 39 1.2049898 3 17 1.0538854 1 40 1.6648192 3 18 1.4278335 1 41 1.9628147 3 19 1.6509686 1 42 3.6705153 3 20 2.1263795 1 43 0.4335543 4 21 2.2154045 1 44 1.0538854 4 22 2.9752703 1 45 1.6509686 4 23 3.5506140 1 46 3.5506140 4 ------------------------------------------------------------------------ @CHECKOUT-I, Total execution time : 0.3600 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 76324 PPPH 53835 PPHH 9912 PHPH 6061 PHHH 2354 HHHH 184 TOTAL 148670 @GMOIAA-I, Processing MO integrals for spin case BB. @GMOIAA-I, Generation of integral list completed. TYPE NUMBER ---- -------- PPPP 76324 PPPH 53835 PPHH 9912 PHPH 6061 PHHH 2354 HHHH 184 TOTAL 148670 @GMOIAB-I, Processing MO integrals for spin case AB. TYPE NUMBER ---- -------- PPPP 151868 PPPH1H 53835 PPPH2H 53835 PPHH 19551 PHPH1P 6061 PHPH2P 6061 PHHH1P 2354 PHHH2P 2354 HHHH 340 TOTAL 296259 @FORMT2-I, Second-order MBPT correlation energies: ---------------------------------------------- E(SCF) = -112.753371216398 a.u. E2(AA) = -0.040542762052 a.u. E2(BB) = -0.040542762052 a.u. E2(AB) = -0.225028489969 a.u. E2(TOT) = -0.306114014073 a.u. Total MBPT(2) energy = -113.059485230470 a.u. ---------------------------------------------- ---------------------------------------------- Projected spin multiplicities: ---------------------------------------------- <0|S^2|0> = 0.0000000000. <0|S^2 T2|0> = 0.0000000000. Projected <0|S^2 exp(T)|0> = 0.0000000000. Approximate spin mult. = 1.0000000000. ---------------------------------------------- Largest T2 amplitudes for spin case AA: i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 7 6 35 26]-0.02778 [ 7 6 35 25]-0.01779 [ 7 6 34 26]-0.01779 [ 7 5 35 16] 0.01404 [ 6 5 26 16] 0.01404 [ 7 6 34 25]-0.01400 [ 7 4 35 15]-0.01387 [ 6 4 26 15]-0.01387 [ 7 6 35 27]-0.01302 [ 7 6 36 26]-0.01302 [ 7 6 36 25]-0.01186 [ 7 6 34 27]-0.01186 [ 7 6 44 17]-0.01181 [ 7 6 36 27]-0.01147 [ 7 6 40 31]-0.01103 ----------------------------------------------------------------------------- Norm of T2AA vector ( 4179 symmetry allowed elements): 0.1143901291. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case BB: i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 7 6 35 26]-0.02778 [ 7 6 35 25]-0.01779 [ 7 6 34 26]-0.01779 [ 7 5 35 16] 0.01404 [ 6 5 26 16] 0.01404 [ 7 6 34 25]-0.01400 [ 7 4 35 15]-0.01387 [ 6 4 26 15]-0.01387 [ 7 6 35 27]-0.01302 [ 7 6 36 26]-0.01302 [ 7 6 36 25]-0.01186 [ 7 6 34 27]-0.01186 [ 7 6 44 17]-0.01181 [ 7 6 36 27]-0.01147 [ 7 6 40 31]-0.01103 ----------------------------------------------------------------------------- Norm of T2BB vector ( 4179 symmetry allowed elements): 0.1143901291. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 7 7 35 35]-0.03972 [ 6 6 26 26]-0.03972 [ 7 6 35 26]-0.03176 [ 6 7 26 35]-0.03176 [ 5 5 35 35]-0.02937 [ 5 5 26 26]-0.02937 [ 5 5 16 16]-0.02506 [ 6 6 26 25]-0.02502 [ 6 6 25 26]-0.02502 [ 7 7 35 34]-0.02502 [ 7 7 34 35]-0.02502 [ 7 6 35 25]-0.02020 [ 6 7 25 35]-0.02020 [ 7 6 34 26]-0.02020 [ 6 7 26 34]-0.02020 ----------------------------------------------------------------------------- Norm of T2AB vector ( 20765 symmetry allowed elements): 0.2713596232. ----------------------------------------------------------------------------- @CHECKOUT-I, Total execution time : 0.1900 seconds. in runit xintprc 0 GETMEM: Allocated 24 MB of memory in. CCSD energy will be calculated. Correlation energies computed from initial T amplitudes: Initial T amplitudes: Largest T2 amplitudes for spin case AA: i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 7 6 35 26]-0.02778 [ 7 6 35 25]-0.01779 [ 7 6 34 26]-0.01779 [ 7 5 35 16] 0.01404 [ 6 5 26 16] 0.01404 [ 7 6 34 25]-0.01400 [ 7 4 35 15]-0.01387 [ 6 4 26 15]-0.01387 [ 7 6 35 27]-0.01302 [ 7 6 36 26]-0.01302 [ 7 6 36 25]-0.01186 [ 7 6 34 27]-0.01186 [ 7 6 44 17]-0.01181 [ 7 6 36 27]-0.01147 [ 7 6 40 31]-0.01103 ----------------------------------------------------------------------------- Norm of T2AA vector ( 4179 symmetry allowed elements): 0.1143901291. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case BB: i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 7 6 35 26]-0.02778 [ 7 6 35 25]-0.01779 [ 7 6 34 26]-0.01779 [ 7 5 35 16] 0.01404 [ 6 5 26 16] 0.01404 [ 7 6 34 25]-0.01400 [ 7 4 35 15]-0.01387 [ 6 4 26 15]-0.01387 [ 7 6 35 27]-0.01302 [ 7 6 36 26]-0.01302 [ 7 6 36 25]-0.01186 [ 7 6 34 27]-0.01186 [ 7 6 44 17]-0.01181 [ 7 6 36 27]-0.01147 [ 7 6 40 31]-0.01103 ----------------------------------------------------------------------------- Norm of T2BB vector ( 4179 symmetry allowed elements): 0.1143901291. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 7 7 35 35]-0.03972 [ 6 6 26 26]-0.03972 [ 7 6 35 26]-0.03176 [ 6 7 26 35]-0.03176 [ 5 5 35 35]-0.02937 [ 5 5 26 26]-0.02937 [ 5 5 16 16]-0.02506 [ 6 6 26 25]-0.02502 [ 6 6 25 26]-0.02502 [ 7 7 35 34]-0.02502 [ 7 7 34 35]-0.02502 [ 7 6 35 25]-0.02020 [ 6 7 25 35]-0.02020 [ 7 6 34 26]-0.02020 [ 6 7 26 34]-0.02020 ----------------------------------------------------------------------------- Norm of T2AB vector ( 20765 symmetry allowed elements): 0.2713596232. ----------------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0405428 a.u. The BB contribution to the correlation energy is: -0.0405428 a.u. The AB contribution to the correlation energy is: -0.2250285 a.u. The total correlation energy is -0.306114014073 a.u. W(mnij) AA contribution = 0.0070429875 a.u. W(mnij) BB contribution = 0.0070429875 a.u. W(mnij) AB contribution = 0.0484487489 a.u. W(abef) AA contribution = 0.0077957451 a.u. W(abef) BB contribution = 0.0077957451 a.u. W(abef) AB contribution = 0.0539919769 a.u. W(mbej) AA contribution = -0.0119957326 a.u. W(mbej) BB contribution = -0.0119957326 a.u. W(mbej) AB contribution = -0.1223376688 a.u. After 1 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0005263357 0.0274080178 7 35 T1 BB 0.0005263357 0.0274080178 7 35 T2 AA 0.0000059509 0.0073149057 7 6 35 26 T2 BB 0.0000059509 0.0073149057 7 6 35 26 T2 AB 0.0000022383-0.0094799974 5 5 35 35 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0346373 a.u. The BB contribution to the correlation energy is: -0.0346373 a.u. The AB contribution to the correlation energy is: -0.2285622 a.u. The total correlation energy is -0.297836757595 a.u. Convergence information after 1 iterations: Largest element of residual vector : 0.27408018E-01. Largest element of DIIS residual : 0.27408018E-01. W(mnij) AA contribution = 0.0048322129 a.u. W(mnij) BB contribution = 0.0048322129 a.u. W(mnij) AB contribution = 0.0502750958 a.u. W(abef) AA contribution = 0.0054682254 a.u. W(abef) BB contribution = 0.0054682254 a.u. W(abef) AB contribution = 0.0565132499 a.u. W(mbej) AA contribution = -0.0078312314 a.u. W(mbej) BB contribution = -0.0078312314 a.u. W(mbej) AB contribution = -0.1407358723 a.u. After 2 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0001018881-0.0035286436 7 35 T1 BB 0.0001018881-0.0035286436 7 35 T2 AA 0.0000014191-0.0020956365 7 6 35 26 T2 BB 0.0000014191-0.0020956365 7 6 35 26 T2 AB 0.0000012551-0.0059515580 7 7 35 35 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0353163 a.u. The BB contribution to the correlation energy is: -0.0353163 a.u. The AB contribution to the correlation energy is: -0.2405085 a.u. The total correlation energy is -0.311141207998 a.u. Convergence information after 2 iterations: Largest element of residual vector : -0.59515580E-02. Largest element of DIIS residual : -0.48001687E-02. W(mnij) AA contribution = 0.0051003253 a.u. W(mnij) BB contribution = 0.0051003253 a.u. W(mnij) AB contribution = 0.0565771714 a.u. W(abef) AA contribution = 0.0057494192 a.u. W(abef) BB contribution = 0.0057494192 a.u. W(abef) AB contribution = 0.0631684981 a.u. W(mbej) AA contribution = -0.0079505043 a.u. W(mbej) BB contribution = -0.0079505043 a.u. W(mbej) AB contribution = -0.1589825127 a.u. After 3 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000842071 0.0046984298 7 35 T1 BB 0.0000842071 0.0046984298 7 35 T2 AA 0.0000005850 0.0008069180 7 6 35 26 T2 BB 0.0000005850 0.0008069180 7 6 35 26 T2 AB 0.0000003797-0.0019429130 5 5 35 35 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0346377 a.u. The BB contribution to the correlation energy is: -0.0346377 a.u. The AB contribution to the correlation energy is: -0.2410041 a.u. The total correlation energy is -0.310279522352 a.u. Convergence information after 3 iterations: Largest element of residual vector : 0.46984298E-02. Largest element of DIIS residual : 0.16898809E-02. W(mnij) AA contribution = 0.0048869222 a.u. W(mnij) BB contribution = 0.0048869222 a.u. W(mnij) AB contribution = 0.0598389314 a.u. W(abef) AA contribution = 0.0055290252 a.u. W(abef) BB contribution = 0.0055290252 a.u. W(abef) AB contribution = 0.0666331866 a.u. W(mbej) AA contribution = -0.0073458764 a.u. W(mbej) BB contribution = -0.0073458764 a.u. W(mbej) AB contribution = -0.1707510291 a.u. After 4 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000132442 0.0005206685 5 8 T1 BB 0.0000132442 0.0005206685 5 8 T2 AA 0.0000001709 0.0002048208 7 6 35 26 T2 BB 0.0000001709 0.0002048208 7 6 35 26 T2 AB 0.0000000851-0.0003584955 6 6 26 26 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0344077 a.u. The BB contribution to the correlation energy is: -0.0344077 a.u. The AB contribution to the correlation energy is: -0.2431539 a.u. The total correlation energy is -0.311969328189 a.u. Convergence information after 4 iterations: Largest element of residual vector : 0.52066852E-03. Largest element of DIIS residual : 0.39179637E-03. W(mnij) AA contribution = 0.0048264293 a.u. W(mnij) BB contribution = 0.0048264293 a.u. W(mnij) AB contribution = 0.0601730274 a.u. W(abef) AA contribution = 0.0054656768 a.u. W(abef) BB contribution = 0.0054656768 a.u. W(abef) AB contribution = 0.0669329095 a.u. W(mbej) AA contribution = -0.0071949625 a.u. W(mbej) BB contribution = -0.0071949625 a.u. W(mbej) AB contribution = -0.1719865387 a.u. After 5 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000041583 0.0001976903 6 26 T1 BB 0.0000041583 0.0001976903 7 35 T2 AA 0.0000000355 0.0000497815 7 6 35 26 T2 BB 0.0000000355 0.0000497815 7 6 35 26 T2 AB 0.0000000335-0.0001321242 6 6 26 26 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0343641 a.u. The BB contribution to the correlation energy is: -0.0343641 a.u. The AB contribution to the correlation energy is: -0.2434695 a.u. The total correlation energy is -0.312197719763 a.u. Convergence information after 5 iterations: Largest element of residual vector : 0.19769026E-03. Largest element of DIIS residual : 0.75868906E-04. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 7 35 ] 0.03122 [ 6 26 ] 0.03122 [ 6 25 ] 0.01842 [ 7 34 ] 0.01842 [ 6 31 ] 0.01231 [ 7 40 ] 0.01231 [ 5 11 ]-0.01131 [ 6 29 ] 0.01104 [ 7 38 ] 0.01104 [ 5 8 ] 0.01051 [ 4 13 ] 0.00736 [ 6 27 ] 0.00720 [ 7 36 ] 0.00720 [ 5 15 ]-0.00633 [ 5 16 ] 0.00522 ----------------------------------------------------------------------------- Norm of T1AA vector ( 103 symmetry allowed elements): 0.0620927153. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AA: i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 7 6 35 26]-0.02114 [ 7 6 35 25]-0.01300 [ 7 6 34 26]-0.01300 [ 7 5 35 16] 0.01219 [ 6 5 26 16] 0.01219 [ 7 4 35 15]-0.01142 [ 6 4 26 15]-0.01142 [ 7 6 44 17]-0.01094 [ 7 6 34 25]-0.01013 [ 7 5 35 15]-0.00958 [ 6 5 26 15]-0.00958 [ 7 6 35 27]-0.00910 [ 7 6 36 26]-0.00910 [ 7 6 40 31]-0.00869 [ 7 5 35 11]-0.00858 ----------------------------------------------------------------------------- Norm of T2AA vector ( 4179 symmetry allowed elements): 0.0963974346. ----------------------------------------------------------------------------- Largest T1 amplitudes for spin case BB: i a i a i a ----------------------------------------------------------------------------- [ 7 35 ] 0.03122 [ 6 26 ] 0.03122 [ 6 25 ] 0.01842 [ 7 34 ] 0.01842 [ 6 31 ] 0.01231 [ 7 40 ] 0.01231 [ 5 11 ]-0.01131 [ 6 29 ] 0.01104 [ 7 38 ] 0.01104 [ 5 8 ] 0.01051 [ 4 13 ] 0.00736 [ 6 27 ] 0.00720 [ 7 36 ] 0.00720 [ 5 15 ]-0.00633 [ 5 16 ] 0.00522 ----------------------------------------------------------------------------- Norm of T1BB vector ( 103 symmetry allowed elements): 0.0620927153. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case BB: i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 7 6 35 26]-0.02114 [ 7 6 35 25]-0.01300 [ 7 6 34 26]-0.01300 [ 7 5 35 16] 0.01219 [ 6 5 26 16] 0.01219 [ 7 4 35 15]-0.01142 [ 6 4 26 15]-0.01142 [ 7 6 44 17]-0.01094 [ 7 6 34 25]-0.01013 [ 7 5 35 15]-0.00958 [ 6 5 26 15]-0.00958 [ 7 6 35 27]-0.00910 [ 7 6 36 26]-0.00910 [ 7 6 40 31]-0.00869 [ 7 5 35 11]-0.00858 ----------------------------------------------------------------------------- Norm of T2BB vector ( 4179 symmetry allowed elements): 0.0963974346. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 5 5 35 35]-0.04567 [ 5 5 26 26]-0.04567 [ 7 7 35 35]-0.04463 [ 6 6 26 26]-0.04463 [ 7 6 35 26]-0.03002 [ 6 7 26 35]-0.03002 [ 5 5 16 16]-0.02911 [ 6 6 25 26]-0.02887 [ 6 6 26 25]-0.02887 [ 7 7 35 34]-0.02887 [ 7 7 34 35]-0.02887 [ 5 5 26 25]-0.02624 [ 5 5 25 26]-0.02624 [ 5 5 35 34]-0.02624 [ 5 5 34 35]-0.02624 ----------------------------------------------------------------------------- Norm of T2AB vector ( 20765 symmetry allowed elements): 0.3054887798. ----------------------------------------------------------------------------- W(mnij) AA contribution = 0.0048161816 a.u. W(mnij) BB contribution = 0.0048161816 a.u. W(mnij) AB contribution = 0.0602452205 a.u. W(abef) AA contribution = 0.0054569774 a.u. W(abef) BB contribution = 0.0054569774 a.u. W(abef) AB contribution = 0.0669925778 a.u. W(mbej) AA contribution = -0.0071621105 a.u. W(mbej) BB contribution = -0.0071621105 a.u. W(mbej) AB contribution = -0.1721918938 a.u. After 6 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000009203 0.0000443673 5 8 T1 BB 0.0000009203 0.0000443673 5 8 T2 AA 0.0000000085 0.0000117002 7 6 35 26 T2 BB 0.0000000085 0.0000117002 7 6 35 26 T2 AB 0.0000000073 0.0000416806 5 5 26 26 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0343454 a.u. The BB contribution to the correlation energy is: -0.0343454 a.u. The AB contribution to the correlation energy is: -0.2435096 a.u. The total correlation energy is -0.312200404389 a.u. Convergence information after 6 iterations: Largest element of residual vector : 0.44367259E-04. Largest element of DIIS residual : 0.30021964E-04. W(mnij) AA contribution = 0.0048154473 a.u. W(mnij) BB contribution = 0.0048154473 a.u. W(mnij) AB contribution = 0.0602335046 a.u. W(abef) AA contribution = 0.0054564730 a.u. W(abef) BB contribution = 0.0054564730 a.u. W(abef) AB contribution = 0.0669797695 a.u. W(mbej) AA contribution = -0.0071616663 a.u. W(mbej) BB contribution = -0.0071616663 a.u. W(mbej) AB contribution = -0.1721513556 a.u. After 7 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000002803 0.0000121334 5 8 T1 BB 0.0000002803 0.0000121334 5 8 T2 AA 0.0000000029-0.0000020788 6 5 43 35 T2 BB 0.0000000029-0.0000020788 7 5 43 26 T2 AB 0.0000000024 0.0000142019 5 5 35 35 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0343458 a.u. The BB contribution to the correlation energy is: -0.0343458 a.u. The AB contribution to the correlation energy is: -0.2435109 a.u. The total correlation energy is -0.312202578465 a.u. Convergence information after 7 iterations: Largest element of residual vector : 0.14201875E-04. Largest element of DIIS residual : -0.74005875E-05. W(mnij) AA contribution = 0.0048159790 a.u. W(mnij) BB contribution = 0.0048159790 a.u. W(mnij) AB contribution = 0.0602291982 a.u. W(abef) AA contribution = 0.0054570962 a.u. W(abef) BB contribution = 0.0054570962 a.u. W(abef) AB contribution = 0.0669759996 a.u. W(mbej) AA contribution = -0.0071632376 a.u. W(mbej) BB contribution = -0.0071632376 a.u. W(mbej) AB contribution = -0.1721352557 a.u. After 8 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000001121 0.0000059122 6 26 T1 BB 0.0000001121 0.0000059122 6 26 T2 AA 0.0000000007-0.0000007197 7 6 34 25 T2 BB 0.0000000007-0.0000007197 7 6 34 25 T2 AB 0.0000000005 0.0000021638 5 5 26 26 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0343463 a.u. The BB contribution to the correlation energy is: -0.0343463 a.u. The AB contribution to the correlation energy is: -0.2435093 a.u. The total correlation energy is -0.312202035538 a.u. Convergence information after 8 iterations: Largest element of residual vector : 0.59122411E-05. Largest element of DIIS residual : 0.39355712E-05. W(mnij) AA contribution = 0.0048160510 a.u. W(mnij) BB contribution = 0.0048160510 a.u. W(mnij) AB contribution = 0.0602283860 a.u. W(abef) AA contribution = 0.0054571602 a.u. W(abef) BB contribution = 0.0054571602 a.u. W(abef) AB contribution = 0.0669751310 a.u. W(mbej) AA contribution = -0.0071634121 a.u. W(mbej) BB contribution = -0.0071634121 a.u. W(mbej) AB contribution = -0.1721324268 a.u. After 9 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000239-0.0000014237 5 9 T1 BB 0.0000000239-0.0000014237 5 9 T2 AA 0.0000000003-0.0000005656 7 6 35 26 T2 BB 0.0000000003-0.0000005656 7 6 35 26 T2 AB 0.0000000002 0.0000007889 4 4 9 9 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0343465 a.u. The BB contribution to the correlation energy is: -0.0343465 a.u. The AB contribution to the correlation energy is: -0.2435095 a.u. The total correlation energy is -0.312202558954 a.u. Convergence information after 9 iterations: Largest element of residual vector : -0.14237417E-05. Largest element of DIIS residual : 0.10329377E-05. W(mnij) AA contribution = 0.0048160946 a.u. W(mnij) BB contribution = 0.0048160946 a.u. W(mnij) AB contribution = 0.0602283951 a.u. W(abef) AA contribution = 0.0054571971 a.u. W(abef) BB contribution = 0.0054571971 a.u. W(abef) AB contribution = 0.0669751383 a.u. W(mbej) AA contribution = -0.0071634965 a.u. W(mbej) BB contribution = -0.0071634965 a.u. W(mbej) AB contribution = -0.1721324074 a.u. After 10 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000089 0.0000003866 7 35 T1 BB 0.0000000089 0.0000003866 7 35 T2 AA 0.0000000001-0.0000001222 7 6 35 26 T2 BB 0.0000000001-0.0000001222 7 6 35 26 T2 AB 0.0000000001-0.0000001837 4 4 9 9 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0343466 a.u. The BB contribution to the correlation energy is: -0.0343466 a.u. The AB contribution to the correlation energy is: -0.2435095 a.u. The total correlation energy is -0.312202645731 a.u. Convergence information after 10 iterations: Largest element of residual vector : 0.38655153E-06. Largest element of DIIS residual : -0.23158754E-06. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 7 35 ] 0.03130 [ 6 26 ] 0.03130 [ 6 25 ] 0.01846 [ 7 34 ] 0.01846 [ 6 31 ] 0.01231 [ 7 40 ] 0.01231 [ 5 11 ]-0.01137 [ 6 29 ] 0.01106 [ 7 38 ] 0.01106 [ 5 8 ] 0.01060 [ 4 13 ] 0.00731 [ 6 27 ] 0.00721 [ 7 36 ] 0.00721 [ 5 15 ]-0.00633 [ 5 16 ] 0.00524 ----------------------------------------------------------------------------- Norm of T1AA vector ( 103 symmetry allowed elements): 0.0622228356. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AA: i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 7 6 35 26]-0.02113 [ 7 6 35 25]-0.01299 [ 7 6 34 26]-0.01299 [ 7 5 35 16] 0.01219 [ 6 5 26 16] 0.01219 [ 7 4 35 15]-0.01142 [ 6 4 26 15]-0.01142 [ 7 6 44 17]-0.01093 [ 7 6 34 25]-0.01012 [ 7 5 35 15]-0.00959 [ 6 5 26 15]-0.00959 [ 7 6 35 27]-0.00909 [ 7 6 36 26]-0.00909 [ 7 6 40 31]-0.00869 [ 7 5 35 11]-0.00859 ----------------------------------------------------------------------------- Norm of T2AA vector ( 4179 symmetry allowed elements): 0.0964019254. ----------------------------------------------------------------------------- Largest T1 amplitudes for spin case BB: i a i a i a ----------------------------------------------------------------------------- [ 7 35 ] 0.03130 [ 6 26 ] 0.03130 [ 6 25 ] 0.01846 [ 7 34 ] 0.01846 [ 6 31 ] 0.01231 [ 7 40 ] 0.01231 [ 5 11 ]-0.01137 [ 6 29 ] 0.01106 [ 7 38 ] 0.01106 [ 5 8 ] 0.01060 [ 4 13 ] 0.00731 [ 6 27 ] 0.00721 [ 7 36 ] 0.00721 [ 5 15 ]-0.00633 [ 5 16 ] 0.00524 ----------------------------------------------------------------------------- Norm of T1BB vector ( 103 symmetry allowed elements): 0.0622228356. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case BB: i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 7 6 35 26]-0.02113 [ 7 6 35 25]-0.01299 [ 7 6 34 26]-0.01299 [ 7 5 35 16] 0.01219 [ 6 5 26 16] 0.01219 [ 7 4 35 15]-0.01142 [ 6 4 26 15]-0.01142 [ 7 6 44 17]-0.01093 [ 7 6 34 25]-0.01012 [ 7 5 35 15]-0.00959 [ 6 5 26 15]-0.00959 [ 7 6 35 27]-0.00909 [ 7 6 36 26]-0.00909 [ 7 6 40 31]-0.00869 [ 7 5 35 11]-0.00859 ----------------------------------------------------------------------------- Norm of T2BB vector ( 4179 symmetry allowed elements): 0.0964019254. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 5 5 35 35]-0.04559 [ 5 5 26 26]-0.04559 [ 7 7 35 35]-0.04465 [ 6 6 26 26]-0.04465 [ 7 6 35 26]-0.03003 [ 6 7 26 35]-0.03003 [ 5 5 16 16]-0.02911 [ 6 6 26 25]-0.02888 [ 6 6 25 26]-0.02888 [ 7 7 35 34]-0.02888 [ 7 7 34 35]-0.02888 [ 5 5 26 25]-0.02621 [ 5 5 25 26]-0.02621 [ 5 5 35 34]-0.02621 [ 5 5 34 35]-0.02621 ----------------------------------------------------------------------------- Norm of T2AB vector ( 20765 symmetry allowed elements): 0.3054479445. ----------------------------------------------------------------------------- W(mnij) AA contribution = 0.0048161160 a.u. W(mnij) BB contribution = 0.0048161160 a.u. W(mnij) AB contribution = 0.0602284319 a.u. W(abef) AA contribution = 0.0054572190 a.u. W(abef) BB contribution = 0.0054572190 a.u. W(abef) AB contribution = 0.0669751810 a.u. W(mbej) AA contribution = -0.0071635330 a.u. W(mbej) BB contribution = -0.0071635330 a.u. W(mbej) AB contribution = -0.1721324781 a.u. After 11 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000023 0.0000001286 5 8 T1 BB 0.0000000023 0.0000001286 5 8 T2 AA 0.0000000000 0.0000000132 5 4 28 26 T2 BB 0.0000000000 0.0000000132 5 4 28 26 T2 AB 0.0000000000 0.0000000436 5 4 26 26 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0343466 a.u. The BB contribution to the correlation energy is: -0.0343466 a.u. The AB contribution to the correlation energy is: -0.2435095 a.u. The total correlation energy is -0.312202656650 a.u. Convergence information after 11 iterations: Largest element of residual vector : 0.12862445E-06. Largest element of DIIS residual : 0.10196987E-06. W(mnij) AA contribution = 0.0048161152 a.u. W(mnij) BB contribution = 0.0048161152 a.u. W(mnij) AB contribution = 0.0602284255 a.u. W(abef) AA contribution = 0.0054572178 a.u. W(abef) BB contribution = 0.0054572178 a.u. W(abef) AB contribution = 0.0669751702 a.u. W(mbej) AA contribution = -0.0071635311 a.u. W(mbej) BB contribution = -0.0071635311 a.u. W(mbej) AB contribution = -0.1721324646 a.u. After 12 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000007 0.0000000355 5 8 T1 BB 0.0000000007 0.0000000355 5 8 T2 AA 0.0000000000-0.0000000064 6 5 26 12 T2 BB 0.0000000000-0.0000000064 6 5 26 12 T2 AB 0.0000000000-0.0000000176 4 4 9 9 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0343466 a.u. The BB contribution to the correlation energy is: -0.0343466 a.u. The AB contribution to the correlation energy is: -0.2435095 a.u. The total correlation energy is -0.312202673333 a.u. Convergence information after 12 iterations: Largest element of residual vector : 0.35472382E-07. Largest element of DIIS residual : 0.19865731E-07. W(mnij) AA contribution = 0.0048161152 a.u. W(mnij) BB contribution = 0.0048161152 a.u. W(mnij) AB contribution = 0.0602284353 a.u. W(abef) AA contribution = 0.0054572180 a.u. W(abef) BB contribution = 0.0054572180 a.u. W(abef) AB contribution = 0.0669751802 a.u. W(mbej) AA contribution = -0.0071635298 a.u. W(mbej) BB contribution = -0.0071635298 a.u. W(mbej) AB contribution = -0.1721324944 a.u. After 13 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000003 0.0000000163 7 35 T1 BB 0.0000000003 0.0000000163 7 35 T2 AA 0.0000000000 0.0000000049 7 6 35 26 T2 BB 0.0000000000 0.0000000049 7 6 35 26 T2 AB 0.0000000000 0.0000000094 5 5 35 35 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0343466 a.u. The BB contribution to the correlation energy is: -0.0343466 a.u. The AB contribution to the correlation energy is: -0.2435095 a.u. The total correlation energy is -0.312202672814 a.u. Convergence information after 13 iterations: Largest element of residual vector : 0.16334575E-07. Largest element of DIIS residual : 0.92026141E-08. W(mnij) AA contribution = 0.0048161148 a.u. W(mnij) BB contribution = 0.0048161148 a.u. W(mnij) AB contribution = 0.0602284358 a.u. W(abef) AA contribution = 0.0054572176 a.u. W(abef) BB contribution = 0.0054572176 a.u. W(abef) AB contribution = 0.0669751807 a.u. W(mbej) AA contribution = -0.0071635287 a.u. W(mbej) BB contribution = -0.0071635287 a.u. W(mbej) AB contribution = -0.1721324976 a.u. After 14 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000001 0.0000000051 5 8 T1 BB 0.0000000001 0.0000000051 5 8 T2 AA 0.0000000000 0.0000000014 7 6 35 26 T2 BB 0.0000000000 0.0000000014 7 6 35 26 T2 AB 0.0000000000 0.0000000043 5 5 26 26 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0343466 a.u. The BB contribution to the correlation energy is: -0.0343466 a.u. The AB contribution to the correlation energy is: -0.2435095 a.u. The total correlation energy is -0.312202674897 a.u. Convergence information after 14 iterations: Largest element of residual vector : 0.50612864E-08. Largest element of DIIS residual : -0.35238398E-08. W(mnij) AA contribution = 0.0048161146 a.u. W(mnij) BB contribution = 0.0048161146 a.u. W(mnij) AB contribution = 0.0602284368 a.u. W(abef) AA contribution = 0.0054572174 a.u. W(abef) BB contribution = 0.0054572174 a.u. W(abef) AB contribution = 0.0669751817 a.u. W(mbej) AA contribution = -0.0071635282 a.u. W(mbej) BB contribution = -0.0071635282 a.u. W(mbej) AB contribution = -0.1721325009 a.u. After 15 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000021 6 26 T1 BB 0.0000000000 0.0000000021 6 26 T2 AA 0.0000000000 0.0000000003 7 6 35 26 T2 BB 0.0000000000 0.0000000003 7 6 35 26 T2 AB 0.0000000000 0.0000000014 4 4 9 9 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0343466 a.u. The BB contribution to the correlation energy is: -0.0343466 a.u. The AB contribution to the correlation energy is: -0.2435095 a.u. The total correlation energy is -0.312202675351 a.u. Convergence information after 15 iterations: Largest element of residual vector : 0.20592125E-08. Largest element of DIIS residual : 0.89565439E-09. Largest T1 amplitudes for spin case AA: i a i a i a ----------------------------------------------------------------------------- [ 7 35 ] 0.03130 [ 6 26 ] 0.03130 [ 6 25 ] 0.01846 [ 7 34 ] 0.01846 [ 6 31 ] 0.01231 [ 7 40 ] 0.01231 [ 5 11 ]-0.01137 [ 6 29 ] 0.01106 [ 7 38 ] 0.01106 [ 5 8 ] 0.01060 [ 4 13 ] 0.00731 [ 6 27 ] 0.00721 [ 7 36 ] 0.00721 [ 5 15 ]-0.00633 [ 5 16 ] 0.00524 ----------------------------------------------------------------------------- Norm of T1AA vector ( 103 symmetry allowed elements): 0.0622231019. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AA: i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 7 6 35 26]-0.02113 [ 7 6 35 25]-0.01299 [ 7 6 34 26]-0.01299 [ 7 5 35 16] 0.01219 [ 6 5 26 16] 0.01219 [ 7 4 35 15]-0.01142 [ 6 4 26 15]-0.01142 [ 7 6 44 17]-0.01093 [ 7 6 34 25]-0.01012 [ 7 5 35 15]-0.00959 [ 6 5 26 15]-0.00959 [ 7 6 35 27]-0.00909 [ 7 6 36 26]-0.00909 [ 7 6 40 31]-0.00869 [ 7 5 35 11]-0.00859 ----------------------------------------------------------------------------- Norm of T2AA vector ( 4179 symmetry allowed elements): 0.0964019070. ----------------------------------------------------------------------------- Largest T1 amplitudes for spin case BB: i a i a i a ----------------------------------------------------------------------------- [ 7 35 ] 0.03130 [ 6 26 ] 0.03130 [ 6 25 ] 0.01846 [ 7 34 ] 0.01846 [ 6 31 ] 0.01231 [ 7 40 ] 0.01231 [ 5 11 ]-0.01137 [ 6 29 ] 0.01106 [ 7 38 ] 0.01106 [ 5 8 ] 0.01060 [ 4 13 ] 0.00731 [ 6 27 ] 0.00721 [ 7 36 ] 0.00721 [ 5 15 ]-0.00633 [ 5 16 ] 0.00524 ----------------------------------------------------------------------------- Norm of T1BB vector ( 103 symmetry allowed elements): 0.0622231019. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case BB: i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 7 6 35 26]-0.02113 [ 7 6 35 25]-0.01299 [ 7 6 34 26]-0.01299 [ 7 5 35 16] 0.01219 [ 6 5 26 16] 0.01219 [ 7 4 35 15]-0.01142 [ 6 4 26 15]-0.01142 [ 7 6 44 17]-0.01093 [ 7 6 34 25]-0.01012 [ 7 5 35 15]-0.00959 [ 6 5 26 15]-0.00959 [ 7 6 35 27]-0.00909 [ 7 6 36 26]-0.00909 [ 7 6 40 31]-0.00869 [ 7 5 35 11]-0.00859 ----------------------------------------------------------------------------- Norm of T2BB vector ( 4179 symmetry allowed elements): 0.0964019070. ----------------------------------------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 5 5 35 35]-0.04559 [ 5 5 26 26]-0.04559 [ 7 7 35 35]-0.04466 [ 6 6 26 26]-0.04466 [ 7 6 35 26]-0.03003 [ 6 7 26 35]-0.03003 [ 5 5 16 16]-0.02911 [ 6 6 26 25]-0.02888 [ 6 6 25 26]-0.02888 [ 7 7 35 34]-0.02888 [ 7 7 34 35]-0.02888 [ 5 5 26 25]-0.02621 [ 5 5 25 26]-0.02621 [ 5 5 35 34]-0.02621 [ 5 5 34 35]-0.02621 ----------------------------------------------------------------------------- Norm of T2AB vector ( 20765 symmetry allowed elements): 0.3054480001. ----------------------------------------------------------------------------- W(mnij) AA contribution = 0.0048161146 a.u. W(mnij) BB contribution = 0.0048161146 a.u. W(mnij) AB contribution = 0.0602284369 a.u. W(abef) AA contribution = 0.0054572173 a.u. W(abef) BB contribution = 0.0054572173 a.u. W(abef) AB contribution = 0.0669751819 a.u. W(mbej) AA contribution = -0.0071635281 a.u. W(mbej) BB contribution = -0.0071635281 a.u. W(mbej) AB contribution = -0.1721325013 a.u. After 16 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000004 5 8 T1 BB 0.0000000000 0.0000000004 5 8 T2 AA 0.0000000000-0.0000000001 7 6 34 25 T2 BB 0.0000000000-0.0000000001 7 6 34 25 T2 AB 0.0000000000 0.0000000002 5 5 34 35 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0343466 a.u. The BB contribution to the correlation energy is: -0.0343466 a.u. The AB contribution to the correlation energy is: -0.2435095 a.u. The total correlation energy is -0.312202675569 a.u. Convergence information after 16 iterations: Largest element of residual vector : 0.42599188E-09. Largest element of DIIS residual : 0.26707361E-09. W(mnij) AA contribution = 0.0048161146 a.u. W(mnij) BB contribution = 0.0048161146 a.u. W(mnij) AB contribution = 0.0602284370 a.u. W(abef) AA contribution = 0.0054572173 a.u. W(abef) BB contribution = 0.0054572173 a.u. W(abef) AB contribution = 0.0669751819 a.u. W(mbej) AA contribution = -0.0071635281 a.u. W(mbej) BB contribution = -0.0071635281 a.u. W(mbej) AB contribution = -0.1721325014 a.u. After 17 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000001 6 25 T1 BB 0.0000000000 0.0000000001 6 25 T2 AA 0.0000000000 0.0000000000 7 6 35 26 T2 BB 0.0000000000 0.0000000000 7 6 35 26 T2 AB 0.0000000000 0.0000000001 4 4 9 9 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0343466 a.u. The BB contribution to the correlation energy is: -0.0343466 a.u. The AB contribution to the correlation energy is: -0.2435095 a.u. The total correlation energy is -0.312202675616 a.u. Convergence information after 17 iterations: Largest element of residual vector : 0.12909370E-09. Largest element of DIIS residual : 0.10079670E-09. W(mnij) AA contribution = 0.0048161146 a.u. W(mnij) BB contribution = 0.0048161146 a.u. W(mnij) AB contribution = 0.0602284370 a.u. W(abef) AA contribution = 0.0054572173 a.u. W(abef) BB contribution = 0.0054572173 a.u. W(abef) AB contribution = 0.0669751819 a.u. W(mbej) AA contribution = -0.0071635281 a.u. W(mbej) BB contribution = -0.0071635281 a.u. W(mbej) AB contribution = -0.1721325013 a.u. After 18 iterations, amplitude changes are: ------------------------------------------------------------------- Spin RMS Max. Max. change for Amplitude Case Change Change i j a b ------------------------------------------------------------------- T1 AA 0.0000000000 0.0000000001 6 26 T1 BB 0.0000000000 0.0000000001 6 26 T2 AA 0.0000000000 0.0000000000 7 6 34 25 T2 BB 0.0000000000 0.0000000000 7 6 34 25 T2 AB 0.0000000000 0.0000000000 6 6 25 25 ------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0343466 a.u. The BB contribution to the correlation energy is: -0.0343466 a.u. The AB contribution to the correlation energy is: -0.2435095 a.u. The total correlation energy is -0.312202675622 a.u. Convergence information after 18 iterations: Largest element of residual vector : 0.59790568E-10. Largest element of DIIS residual : -0.31295063E-10. Amplitude equations converged in 18iterations. The AA contribution to the correlation energy is: -0.0343466 a.u. The BB contribution to the correlation energy is: -0.0343466 a.u. The AB contribution to the correlation energy is: -0.2435095 a.u. The total correlation energy is -0.312202675627 a.u. The CC iterations have converged. ---------------------------------------------- Projected spin multiplicities: ---------------------------------------------- <0|S^2|0> = 0.0000000000. <0|S^2 (T2+T1**2) |0> = 0.0000000000. <0|S^2 T1|0> = 0.0000000000. Projected <0|S^2 exp(T)|0> = 0.0000000000. Approximate spin mult. = 1.0000000000. ---------------------------------------------- Summary of iterative solution of CC equations ----------------------------------------------------------- Correlation Total Iteration Energy Energy ----------------------------------------------------------- 0 -0.306114014073 -113.059485230470 DIIS 1 -0.297836757595 -113.051207973993 DIIS 2 -0.311141207998 -113.064512424395 DIIS 3 -0.310279522352 -113.063650738750 DIIS 4 -0.311969328189 -113.065340544586 DIIS 5 -0.312197719763 -113.065568936161 DIIS 6 -0.312200404389 -113.065571620786 DIIS 7 -0.312202578465 -113.065573794863 DIIS 8 -0.312202035538 -113.065573251935 DIIS 9 -0.312202558954 -113.065573775351 DIIS 10 -0.312202645731 -113.065573862128 DIIS 11 -0.312202656650 -113.065573873048 DIIS 12 -0.312202673333 -113.065573889731 DIIS 13 -0.312202672814 -113.065573889211 DIIS 14 -0.312202674897 -113.065573891295 DIIS 15 -0.312202675351 -113.065573891749 DIIS 16 -0.312202675569 -113.065573891967 DIIS 17 -0.312202675616 -113.065573892014 DIIS 18 -0.312202675627 -113.065573892024 DIIS ----------------------------------------------------------- A miracle has come to pass. The CC iterations have converged. @CHECKOUT-I, Total execution time : 3.3200 seconds. in runit xvcc 0 GETMEM: Allocated 24 MB of memory in. Hbar is calculated for a CCSD wave function. @hbarijka: xnorm( 1 ) = 1.52871535121566 @hbarijka: xnorm( 2 ) = 1.52871535121566 @hbarijka: xnorm( 3 ) = 2.64403527379726 @hbarijka: xnorm( 4 ) = 2.64403527379726 Calculation of Hbar completed. @CHECKOUT-I, Total execution time : 0.5700 seconds. in runit xlambda 0 GETMEM: Allocated 24 MB of memory in. EOMEE-CCSD excitation energies will be evaluated. @SETMET-I, Maximum overlap method used for root searches. @PARSEINP-I, Input particle-hole excitations used as initial guesses. @PARSEINP-I, Starting vectors supplied for 1 roots. ----------------------------------------------------------------------- Root Element I J A B Spin Case Weight ----------------------------------------------------------------------- 1 1 5 0 25 0 AA 1.0000 1 2 5 0 25 0 BB -1.0000 Guess vectors transform as symmetry 2. ----------------------------------------------------------------------- @SETMET-I, VPROP property integrals are used. @SETMET-I, A total of 1 final states will be studied. Summary of active alpha molecular orbitals: ------------------------------------------------------------------------------ Orbital Symm. Eigenvalue ------------------------------------------------------------------------------ 1 1 -20.6788 0.000 0.000 0.000 0.000 0.000 0.000 2 1 -11.3786 0.000 0.000 0.000 0.000 0.000 0.000 3 1 -1.5219 0.000 0.000 0.000 0.000 0.000 0.000 4 1 -0.8073 0.000 0.000 0.000 0.000 0.000 0.000 5 1 -0.5560 0.000 0.000 0.000 0.000 0.000 0.000 6 2 -0.6360 0.000 0.000 0.000 0.000 0.000 0.000 7 3 -0.6360 0.000 0.000 0.000 0.000 0.000 0.000 8 1 0.0816 0.000 0.000 0.000 0.000 0.000 0.000 9 1 0.1053 0.000 0.000 0.000 0.000 0.000 0.000 10 1 0.2251 0.000 0.000 0.000 0.000 0.000 0.000 11 1 0.3351 0.000 0.000 0.000 0.000 0.000 0.000 12 1 0.4336 0.000 0.000 0.000 0.000 0.000 0.000 13 1 0.5207 0.000 0.000 0.000 0.000 0.000 0.000 14 1 0.6972 0.000 0.000 0.000 0.000 0.000 0.000 15 1 0.9308 0.000 0.000 0.000 0.000 0.000 0.000 16 1 1.0535 0.000 0.000 0.000 0.000 0.000 0.000 17 1 1.0539 0.000 0.000 0.000 0.000 0.000 0.000 18 1 1.4278 0.000 0.000 0.000 0.000 0.000 0.000 19 1 1.6510 0.000 0.000 0.000 0.000 0.000 0.000 20 1 2.1264 0.000 0.000 0.000 0.000 0.000 0.000 21 1 2.2154 0.000 0.000 0.000 0.000 0.000 0.000 22 1 2.9753 0.000 0.000 0.000 0.000 0.000 0.000 23 1 3.5506 0.000 0.000 0.000 0.000 0.000 0.000 24 1 4.0223 0.000 0.000 0.000 0.000 0.000 0.000 25 2 0.0780 0.000 0.000 0.000 0.000 0.000 0.000 26 2 0.1677 0.000 0.000 0.000 0.000 0.000 0.000 27 2 0.2478 0.000 0.000 0.000 0.000 0.000 0.000 28 2 0.6008 0.000 0.000 0.000 0.000 0.000 0.000 29 2 0.7475 0.000 0.000 0.000 0.000 0.000 0.000 30 2 1.2050 0.000 0.000 0.000 0.000 0.000 0.000 31 2 1.6648 0.000 0.000 0.000 0.000 0.000 0.000 32 2 1.9628 0.000 0.000 0.000 0.000 0.000 0.000 33 2 3.6705 0.000 0.000 0.000 0.000 0.000 0.000 34 3 0.0780 0.000 0.000 0.000 0.000 0.000 0.000 35 3 0.1677 0.000 0.000 0.000 0.000 0.000 0.000 36 3 0.2478 0.000 0.000 0.000 0.000 0.000 0.000 37 3 0.6008 0.000 0.000 0.000 0.000 0.000 0.000 38 3 0.7475 0.000 0.000 0.000 0.000 0.000 0.000 39 3 1.2050 0.000 0.000 0.000 0.000 0.000 0.000 40 3 1.6648 0.000 0.000 0.000 0.000 0.000 0.000 41 3 1.9628 0.000 0.000 0.000 0.000 0.000 0.000 42 3 3.6705 0.000 0.000 0.000 0.000 0.000 0.000 43 4 0.4336 0.000 0.000 0.000 0.000 0.000 0.000 44 4 1.0539 0.000 0.000 0.000 0.000 0.000 0.000 45 4 1.6510 0.000 0.000 0.000 0.000 0.000 0.000 46 4 3.5506 0.000 0.000 0.000 0.000 0.000 0.000 Summary of active beta molecular orbitals: ------------------------------------------------------------------------------ Orbital Symm. Eigenvalue ------------------------------------------------------------------------------ 1 1 -20.6788 0.000 0.000 0.000 0.000 0.000 0.000 2 1 -11.3786 0.000 0.000 0.000 0.000 0.000 0.000 3 1 -1.5219 0.000 0.000 0.000 0.000 0.000 0.000 4 1 -0.8073 0.000 0.000 0.000 0.000 0.000 0.000 5 1 -0.5560 0.000 0.000 0.000 0.000 0.000 0.000 6 2 -0.6360 0.000 0.000 0.000 0.000 0.000 0.000 7 3 -0.6360 0.000 0.000 0.000 0.000 0.000 0.000 8 1 0.0816 0.000 0.000 0.000 0.000 0.000 0.000 9 1 0.1053 0.000 0.000 0.000 0.000 0.000 0.000 10 1 0.2251 0.000 0.000 0.000 0.000 0.000 0.000 11 1 0.3351 0.000 0.000 0.000 0.000 0.000 0.000 12 1 0.4336 0.000 0.000 0.000 0.000 0.000 0.000 13 1 0.5207 0.000 0.000 0.000 0.000 0.000 0.000 14 1 0.6972 0.000 0.000 0.000 0.000 0.000 0.000 15 1 0.9308 0.000 0.000 0.000 0.000 0.000 0.000 16 1 1.0535 0.000 0.000 0.000 0.000 0.000 0.000 17 1 1.0539 0.000 0.000 0.000 0.000 0.000 0.000 18 1 1.4278 0.000 0.000 0.000 0.000 0.000 0.000 19 1 1.6510 0.000 0.000 0.000 0.000 0.000 0.000 20 1 2.1264 0.000 0.000 0.000 0.000 0.000 0.000 21 1 2.2154 0.000 0.000 0.000 0.000 0.000 0.000 22 1 2.9753 0.000 0.000 0.000 0.000 0.000 0.000 23 1 3.5506 0.000 0.000 0.000 0.000 0.000 0.000 24 1 4.0223 0.000 0.000 0.000 0.000 0.000 0.000 25 2 0.0780 0.000 0.000 0.000 0.000 0.000 0.000 26 2 0.1677 0.000 0.000 0.000 0.000 0.000 0.000 27 2 0.2478 0.000 0.000 0.000 0.000 0.000 0.000 28 2 0.6008 0.000 0.000 0.000 0.000 0.000 0.000 29 2 0.7475 0.000 0.000 0.000 0.000 0.000 0.000 30 2 1.2050 0.000 0.000 0.000 0.000 0.000 0.000 31 2 1.6648 0.000 0.000 0.000 0.000 0.000 0.000 32 2 1.9628 0.000 0.000 0.000 0.000 0.000 0.000 33 2 3.6705 0.000 0.000 0.000 0.000 0.000 0.000 34 3 0.0780 0.000 0.000 0.000 0.000 0.000 0.000 35 3 0.1677 0.000 0.000 0.000 0.000 0.000 0.000 36 3 0.2478 0.000 0.000 0.000 0.000 0.000 0.000 37 3 0.6008 0.000 0.000 0.000 0.000 0.000 0.000 38 3 0.7475 0.000 0.000 0.000 0.000 0.000 0.000 39 3 1.2050 0.000 0.000 0.000 0.000 0.000 0.000 40 3 1.6648 0.000 0.000 0.000 0.000 0.000 0.000 41 3 1.9628 0.000 0.000 0.000 0.000 0.000 0.000 42 3 3.6705 0.000 0.000 0.000 0.000 0.000 0.000 43 4 0.4336 0.000 0.000 0.000 0.000 0.000 0.000 44 4 1.0539 0.000 0.000 0.000 0.000 0.000 0.000 45 4 1.6510 0.000 0.000 0.000 0.000 0.000 0.000 46 4 3.5506 0.000 0.000 0.000 0.000 0.000 0.000 ------------------------------------------------------------------------------ @DOEOMEE-I, Excitation energies computed by the EOMEE-CCSD method. @DOEOMEE-I, right-hand eigenvectors will be computed. Beginning symmetry block 2. 1 roots requested. @DOEOMEE-I, Matrix dimension for diagonalization: 26532 ________________________________________________________________________ Subspace Eigenvalue Iteration Dimension (a.u.) (eV) Overlap Residual ________________________________________________________________________ @NEWGES-I, Using user-supplied guess. T newges T 1 1 0.4498991D+00 0.1224247D+02 .000000D+00 .285098D+02 T 2 2 0.3318566D+00 0.9030350D+01 .633834D+00 .324903D+00 T 3 3 0.2405433D+00 0.6545568D+01 .960505D+00 .785738D-01 T 4 4 0.2334984D+00 0.6353864D+01 .996761D+00 .317757D-01 T 5 5 0.2327212D+00 0.6332717D+01 .999302D+00 .834850D-02 L-O-C-K-I-N-G O-N R-O-O-T T 6 6 0.2325659D+00 0.6328490D+01 .999957D+00 .258954D-02 T 7 7 0.2325336D+00 0.6327611D+01 .999996D+00 .104920D-02 T 8 8 0.2325395D+00 0.6327770D+01 .999999D+00 .365243D-03 T 9 9 0.2325359D+00 0.6327673D+01 .100000D+01 .142751D-03 T 10 10 0.2325359D+00 0.6327674D+01 .100000D+01 .697964D-04 T 11 11 0.2325364D+00 0.6327687D+01 .100000D+01 .260634D-04 T 12 12 0.2325362D+00 0.6327682D+01 .100000D+01 .107492D-04 T 13 13 0.2325363D+00 0.6327684D+01 .100000D+01 .369236D-05 T 14 14 0.2325362D+00 0.6327682D+01 .100000D+01 .134819D-05 T 15 15 0.2325362D+00 0.6327682D+01 .100000D+01 .399296D-06 T 16 16 0.2325362D+00 0.6327682D+01 .100000D+01 .120667D-06 T 17 17 0.2325362D+00 0.6327682D+01 .100000D+01 .435440D-07 T 18 18 0.2325362D+00 0.6327682D+01 .100000D+01 .123669D-07 T 19 19 0.2325362D+00 0.6327682D+01 .100000D+01 .432748D-08 T 20 20 0.2325362D+00 0.6327682D+01 .100000D+01 .105271D-08 T 21 13 0.2325362D+00 0.6327682D+01 .100000D+01 .442198D-09 T 22 14 0.2325362D+00 0.6327682D+01 .100000D+01 .112765D-09 T 23 15 0.2325362D+00 0.6327682D+01 .100000D+01 .523143D-10 Converged eigenvalue: 0.232536206537556 a.u. Total EOMEE-CCSD electronic energy -112.833037685486692 a.u. 5 0 26 0 0.5286864569 AA 0 5 0 26 -0.5286864569 BB 5 0 25 0 0.4074412623 AA 0 5 0 25 -0.4074412623 BB 5 0 27 0 0.1502725395 AA 0 5 0 27 -0.1502725395 BB 5 0 29 0 0.0841454210 AA 0 5 0 29 -0.0841454210 BB 5 0 30 0 0.0498109274 AA 0 5 0 30 -0.0498109274 BB 7 5 26 35 0.0304670815 ABAB 5 7 35 26 -0.0304670815 ABAB 5 0 28 0 0.0268700459 AA 0 5 0 28 -0.0268700459 BB 7 5 35 25 -0.0266986566 ABAB 5 7 25 35 0.0266986566 ABAB 7 5 35 26 -0.0234223745 ABAB 5 7 26 35 0.0234223745 ABAB 7 5 25 35 0.0208819889 ABAB 5 7 35 25 -0.0208819889 ABAB 5 5 25 16 -0.0205127706 ABAB 5 5 16 25 0.0205127706 ABAB 7 4 35 26 0.0198081481 ABAB 4 7 26 35 -0.0198081481 ABAB 5 5 26 16 -0.0189764918 ABAB 5 5 16 26 0.0189764918 ABAB 5 5 26 11 0.0179570751 ABAB 5 5 11 26 -0.0179570751 ABAB 7 5 34 26 -0.0177853156 ABAB 5 7 26 34 0.0177853156 ABAB The state is a triplet (overlap = -1.000000). Eigenvector is saved on CCRE_2_1 Solution of 1 roots required 23 iterations. @CHECKOUT-I, Total execution time : 4.4300 seconds. in runit xvee 0