************************************************************************* 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 MBPT(2) [ 1] *** DERIV_LEV IDRLVL ZERO [ 0] *** CC_CONV ICCCNV 10D- 7 *** SCF_CONV ISCFCV 10D- 12 *** XFORM_TOL IXFTOL 10D- 11 *** CC_MAXCYC ICCCYC 0 cycles LINDEP_TOL ILINDP 8 *** RDO IRDOFM OFF [ 0] *** SCF_EXTRAPO IRPP ON [ 1] *** REFERENCE IREFNC RHF [ 0] *** CC_EXPORDER ICCEOR 0 *** TAMP_SUM IEVERY 0 *** 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 20000000 words FILE_RECSIZ IFLREC 4096 words NON-HF INONHF OFF [ 0] *** ORBITALS IORBTP STANDARD [ 0] *** SCF_EXPSTAR IRPPLS 8 *** LOCK_ORBOCC ILOCOC OFF [ 0] *** HBAR IHBAR OFF [ 0] *** CACHE_RECS ICHREC 10 *** GUESS IGUESS MOREAD [ 0] *** JODA_PRINT IJPRNT 0 *** GEO_METHOD INR SINGLE_POINT [ 5] *** GEO_CONV ICONTL 5 H/bohr EIGENVECTOR IVEC 1 *** NEGEVAL IDIE ABORT [ 0] *** CURVILINEAR ICURVY OFF [ 0] *** SCALE_ON ISTCRT 0 *** GEO_MAXSTEP IMXSTP 300 millibohr VIBRATION IVIB NO [ 0] *** EVAL_HESS IRECAL 0 # of cyc. INTEGRALS INTTYP VMOL [ 1] *** FD_STEPSIZE IDISFD 0 10-4 bohr POINTS IGRDFD 0 *** CONTRACTION ICNTYP GENERAL [ 1] *** SYMMETRY ISYM ON [ 0] *** BASIS IBASIS qz2p [ 32] *** 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 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 SPIN-ORBITAL [ 0] *** UIJ_THRESHO IUIJTH 25 *** SCF_DAMPING IDAMP 0 x 10-3 PROP_INTEGR IINTYP INTERNAL [ 0] *** ANH_SYMMETR IANHSM NONABELIAN [ 0] *** ANH_ALGORIT IANALG STANDARD [ 0] *** EOM_NONIT EOMNON OFF [ 0] *** GEO_ALGORIT IGEALG STANDARD [ 0] *** ANH_DERIVAT IANDER SECOND [ 1] *** SPINROTATIO ISRCON OFF [ 0] *** CIS_CONV ICISTL 5 *** ANH_STEPSIZ ICUBST 50000 x 10-6 SPIN_FLIP ISPFLP OFF [ 0] *** GRID IGRID OFF [ 0] *** DBOC IDBOC OFF [ 0] *** EOMFOLLOW IEOMSR ENERGY [ 0] *** T3_EXTRAPOL IT3EXT OFF [ 0] *** ESTATE_LOCK IESLOC OFF [ 0] *** UNOS IUNOS OFF [ 0] *** FREQ_ALGORI IVIALG STANDARD [ 0] *** RELATIVIST IRELAT OFF [ 0] *** FROZEN_CORE IFROCO OFF [ 0] *** EXCITATION IEXCIT 0 *** MRCC_INPUT IMRCC ON [ 1] *** ------------------------------------------------------------------- 3 entries found in Z-matrix Job Title : MP2 single-point energy calculation There are 2 unique internal coordinates. Of these, 0 will be optimized. User supplied Z-matrix: -------------------------------------------------------------------------------- SYMBOL BOND LENGTH ANGLE ANGLE DIHED ANGLE TO (ANGST) WRT (DEG) WRT (DEG) -------------------------------------------------------------------------------- O H 1 R H 1 R 2 A *Initial values for internal coordinates* Name Value R 0.958000 A 104.500000 -------------------------------------------------------------------------------- 1 O 8 15.99491 2 H 1 1.00783 3 H 1 1.00783 Rotational constants (in cm-1): 9.5117577156 14.5760005103 27.3769230540 Rotational constants (in MHz): 285155.3624957671 436977.5632982104 820739.6204653939 ******************************************************************************** The full molecular point group is C2v . The largest Abelian subgroup of the full molecular point group is C2v . The computational point group is C2v . ******************************************************************************** -------------------------------------------------------------------------------- Analysis of internal coordinates specified by Z-matrix -------------------------------------------------------------------------------- *The nuclear repulsion energy is 9.18733 a.u. *There are 2 degrees of freedom within the tot. symm. molecular subspace. *Z-matrix requests optimization of 0 coordinates. *The optimization is constrained. *The following 2 parameters can have non-zero derivatives within the totally symmetric subspace: A [ 3] R [ 1] *The following 0 parameters are to be optimized: *The following coordinates must be varied in an unconstrained optimization. A [ 3] R [ 1] -------------------------------------------------------------------------------- ---------------------------------------------------------------- Z-matrix Atomic Coordinates (in bohr) Symbol Number X Y Z ---------------------------------------------------------------- O 8 0.00000000 0.00000000 0.12403889 H 1 0.00000000 -1.43143120 -0.98429357 H 1 0.00000000 1.43143120 -0.98429357 ---------------------------------------------------------------- Interatomic distance matrix (Angstroms) O H H [ 1] [ 2] [ 3] O [ 1] 0.00000 H [ 2] 0.95800 0.00000 H [ 3] 0.95800 1.51496 0.00000 Rotational constants (in cm-1): 9.5117577156 27.3769230540 14.5760005103 Rotational constants (in MHz): 285155.3624957671 820739.6204653941 436977.5632982104 There are 48 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. Basis function not normalized: Center (as ordered in MOL file): 1 Angular Momentum type : s Offset within angular momentum : 1 : 2.4275966099 Basis function not normalized: Center (as ordered in MOL file): 1 Angular Momentum type : p Offset within angular momentum : 1 : 3.4921221190 Basis function not normalized: Center (as ordered in MOL file): 2 Angular Momentum type : s Offset within angular momentum : 1 : 7.5444850896 Basis function not normalized: Center (as ordered in MOL file): 2 Angular Momentum type : s Offset within angular momentum : 1 : 3.3456329954 Basis function not normalized: Center (as ordered in MOL file): 2 Angular Momentum type : s Offset within angular momentum : 2 : 2.1094020267 Nuclear repulsion energy : 9.1873316533 a.u. required memory for a1 array 4005188 words required memory for a2 array 2018250 words GETMEM: Allocated 30 MB of memory in. @MOLECU-I, One electron integrals required 0.04000 seconds. @TWOEL-I, 33741 integrals of symmetry type I I I I @TWOEL-I, 70314 integrals of symmetry type I J I J @TWOEL-I, 40169 integrals of symmetry type I I J J @TWOEL-I, 27760 integrals of symmetry type I J K L @TWOEL-I, Total number of 2-e integrals 171984. @MOLECU-I, Two electron integrals required 1.50000 seconds. @CHECKOUT-I, Total execution time : 1.6300 seconds. in runit xvmol 0 GETMEM: Allocated 76 MB of memory in. @CHECKOUT-I, Total execution time : 0.0100 seconds. in runit xvmol2ja 0 There are 48 functions in the AO basis. There are 4 irreducible representations. Irrep # of functions 1 22 2 8 3 14 4 4 Parameters for SCF calculation: SCF reference function: RHF Maximum number of iterations: 150 Full symmetry point group: C2v Computational point group: C2v Initial density matrix: MOREAD SCF convergence tolerance: 10**(-12) DIIS convergence acceleration: ON Latest start for DIIS: 8 DIIS order: 6 Memory information: 159498 words required. Fock matrices are constructed from AO integral file. GETMEM: Allocated 0 MB of memory in. Initialization and symmetry analysis required 0.000 seconds. @INITGES-I, Occupancies from core Hamiltonian: Alpha population by irrep: 3 1 1 0 Beta population by irrep: 3 1 1 0 -------------------------------------------------------------------- Iteration Total Energy Largest Density Difference -------------------------------------------------------------------- processed 33741 ao basis integrals from 57 buffers. processed 40169 ao basis integrals from 67 buffers. processed 70314 ao basis integrals from 118 buffers. 0 9.1873316533 0.0000000000D+00 current occupation vector 3 1 1 0 3 1 1 0 processed 33741 ao basis integrals from 57 buffers. processed 40169 ao basis integrals from 67 buffers. processed 70314 ao basis integrals from 118 buffers. 1 -60.0712030591 0.1873476530D+01 largest error matrix element: 0.5915080173D+01 norm of error vector: 0.1904597009D+02 current occupation vector 3 1 1 0 3 1 1 0 processed 33741 ao basis integrals from 57 buffers. processed 40169 ao basis integrals from 67 buffers. processed 70314 ao basis integrals from 118 buffers. 2 -65.9557954501 0.1293710247D+02 largest error matrix element: 0.1147746554D+01 norm of error vector: 0.6220406175D+01 current occupation vector 3 0 2 0 3 0 2 0 processed 33741 ao basis integrals from 57 buffers. processed 40169 ao basis integrals from 67 buffers. processed 70314 ao basis integrals from 118 buffers. 3 -71.4418905775 0.1293618348D+02 largest error matrix element: 0.2233905113D+01 norm of error vector: 0.8476971832D+01 current occupation vector 3 1 1 0 3 1 1 0 processed 33741 ao basis integrals from 57 buffers. processed 40169 ao basis integrals from 67 buffers. processed 70314 ao basis integrals from 118 buffers. 4 -69.5681673841 0.1151057534D+02 largest error matrix element: 0.7519648398D+00 norm of error vector: 0.4985115605D+01 current occupation vector 3 0 2 0 3 0 2 0 processed 33741 ao basis integrals from 57 buffers. processed 40169 ao basis integrals from 67 buffers. processed 70314 ao basis integrals from 118 buffers. 5 -72.8277281344 0.1150982307D+02 largest error matrix element: -0.1663773764D+01 norm of error vector: 0.6924127474D+01 current occupation vector 3 1 1 0 3 1 1 0 processed 33741 ao basis integrals from 57 buffers. processed 40169 ao basis integrals from 67 buffers. processed 70314 ao basis integrals from 118 buffers. 6 -70.4713359767 0.1105587236D+02 largest error matrix element: 0.7270681477D+00 norm of error vector: 0.4737008202D+01 current occupation vector 3 0 2 0 3 0 2 0 processed 33741 ao basis integrals from 57 buffers. processed 40169 ao basis integrals from 67 buffers. processed 70314 ao basis integrals from 118 buffers. 7 -73.2086207834 0.1105595254D+02 largest error matrix element: 0.1498140952D+01 norm of error vector: 0.6454410829D+01 current occupation vector 3 1 1 0 3 1 1 0 processed 33741 ao basis integrals from 57 buffers. processed 40169 ao basis integrals from 67 buffers. processed 70314 ao basis integrals from 118 buffers. 8 -70.9858612276 0.1092525669D+02 largest error matrix element: -0.7166070312D+00 norm of error vector: 0.4701533346D+01 current occupation vector 3 0 2 0 3 0 2 0 processed 33741 ao basis integrals from 57 buffers. processed 40169 ao basis integrals from 67 buffers. processed 70314 ao basis integrals from 118 buffers. 9 -75.9170283162 0.1092551812D+02 largest error matrix element: -0.2345433159D+00 norm of error vector: 0.1233669344D+01 current occupation vector 3 1 1 0 3 1 1 0 processed 33741 ao basis integrals from 57 buffers. processed 40169 ao basis integrals from 67 buffers. processed 70314 ao basis integrals from 118 buffers. 10 -76.0619348141 0.1193931279D+00 largest error matrix element: -0.1345868902D-01 norm of error vector: 0.6528331326D-01 current occupation vector 3 1 1 0 3 1 1 0 processed 33741 ao basis integrals from 57 buffers. processed 40169 ao basis integrals from 67 buffers. processed 70314 ao basis integrals from 118 buffers. 11 -76.0626354915 0.2222435246D-01 largest error matrix element: -0.5770463167D-02 norm of error vector: 0.2774753845D-01 current occupation vector 3 1 1 0 3 1 1 0 processed 33741 ao basis integrals from 57 buffers. processed 40169 ao basis integrals from 67 buffers. processed 70314 ao basis integrals from 118 buffers. 12 -76.0627391800 0.3272664534D-02 largest error matrix element: 0.9486331234D-03 norm of error vector: 0.4948739150D-02 current occupation vector 3 1 1 0 3 1 1 0 processed 33741 ao basis integrals from 57 buffers. processed 40169 ao basis integrals from 67 buffers. processed 70314 ao basis integrals from 118 buffers. 13 -76.0627481597 0.1429862237D-02 largest error matrix element: -0.2985176446D-03 norm of error vector: 0.1118151761D-02 current occupation vector 3 1 1 0 3 1 1 0 processed 33741 ao basis integrals from 57 buffers. processed 40169 ao basis integrals from 67 buffers. processed 70314 ao basis integrals from 118 buffers. 14 -76.0627484512 0.2233380441D-03 largest error matrix element: 0.4540402930D-04 norm of error vector: 0.2902273338D-03 current occupation vector 3 1 1 0 3 1 1 0 processed 33741 ao basis integrals from 57 buffers. processed 40169 ao basis integrals from 67 buffers. processed 70314 ao basis integrals from 118 buffers. 15 -76.0627484600 0.5971280689D-04 largest error matrix element: 0.2935488141D-05 norm of error vector: 0.1984861933D-04 current occupation vector 3 1 1 0 3 1 1 0 processed 33741 ao basis integrals from 57 buffers. processed 40169 ao basis integrals from 67 buffers. processed 70314 ao basis integrals from 118 buffers. 16 -76.0627484601 0.6721636456D-05 largest error matrix element: 0.6857530377D-06 norm of error vector: 0.3524150758D-05 current occupation vector 3 1 1 0 3 1 1 0 processed 33741 ao basis integrals from 57 buffers. processed 40169 ao basis integrals from 67 buffers. processed 70314 ao basis integrals from 118 buffers. 17 -76.0627484601 0.2108700745D-05 largest error matrix element: 0.1266104498D-06 norm of error vector: 0.5935144240D-06 current occupation vector 3 1 1 0 3 1 1 0 processed 33741 ao basis integrals from 57 buffers. processed 40169 ao basis integrals from 67 buffers. processed 70314 ao basis integrals from 118 buffers. 18 -76.0627484601 0.8918349870D-07 largest error matrix element: -0.2315732066D-07 norm of error vector: 0.1227421260D-06 current occupation vector 3 1 1 0 3 1 1 0 processed 33741 ao basis integrals from 57 buffers. processed 40169 ao basis integrals from 67 buffers. processed 70314 ao basis integrals from 118 buffers. 19 -76.0627484601 0.7261960133D-07 largest error matrix element: -0.3730463386D-08 norm of error vector: 0.2133261447D-07 current occupation vector 3 1 1 0 3 1 1 0 processed 33741 ao basis integrals from 57 buffers. processed 40169 ao basis integrals from 67 buffers. processed 70314 ao basis integrals from 118 buffers. 20 -76.0627484601 0.1568346220D-07 largest error matrix element: 0.7919766813D-09 norm of error vector: 0.3788077212D-08 current occupation vector 3 1 1 0 3 1 1 0 processed 33741 ao basis integrals from 57 buffers. processed 40169 ao basis integrals from 67 buffers. processed 70314 ao basis integrals from 118 buffers. 21 -76.0627484601 0.1072362338D-08 largest error matrix element: 0.1957372485D-09 norm of error vector: 0.9203957717D-09 current occupation vector 3 1 1 0 3 1 1 0 processed 33741 ao basis integrals from 57 buffers. processed 40169 ao basis integrals from 67 buffers. processed 70314 ao basis integrals from 118 buffers. 22 -76.0627484601 0.2762832185D-09 largest error matrix element: -0.3537155633D-10 norm of error vector: 0.1701196254D-09 current occupation vector 3 1 1 0 3 1 1 0 processed 33741 ao basis integrals from 57 buffers. processed 40169 ao basis integrals from 67 buffers. processed 70314 ao basis integrals from 118 buffers. 23 -76.0627484601 0.3612815602D-10 largest error matrix element: -0.5841580858D-11 norm of error vector: 0.4195813763D-10 current occupation vector 3 1 1 0 3 1 1 0 processed 33741 ao basis integrals from 57 buffers. processed 40169 ao basis integrals from 67 buffers. processed 70314 ao basis integrals from 118 buffers. 24 -76.0627484601 0.1021094320D-10 largest error matrix element: -0.1798651260D-11 norm of error vector: 0.1174669110D-10 current occupation vector 3 1 1 0 3 1 1 0 processed 33741 ao basis integrals from 57 buffers. processed 40169 ao basis integrals from 67 buffers. processed 70314 ao basis integrals from 118 buffers. 25 -76.0627484601 0.2043976099D-11 largest error matrix element: 0.5497597585D-12 norm of error vector: 0.3855255033D-11 current occupation vector 3 1 1 0 3 1 1 0 SCF has converged. processed 33741 ao basis integrals from 57 buffers. processed 40169 ao basis integrals from 67 buffers. processed 70314 ao basis integrals from 118 buffers. E(SCF)= -76.0627484601 0.8748557434D-12 Eigenvector printing suppressed. @PUTMOS-I, Writing converged MOs to NEWMOS. @PUTMOS-I, Symmetry 1 Full 5 Partial 2 @PUTMOS-I, Symmetry 2 Full 2 Partial 0 @PUTMOS-I, Symmetry 3 Full 3 Partial 2 @PUTMOS-I, Symmetry 4 Full 1 Partial 0 @PRJDEN-I, Analyzing reference function density. Trace of projected alpha density matrix = 1.000000000 Alpha part of wavefunction is symmetric. ORBITAL EIGENVALUES (ALPHA) (1H = 27.2116089 eV) MO # E(hartree) E(eV) FULLSYM COMPSYM ---- -------------------- -------------------- ------- --------- 1 1 -20.5621956935 -559.5304270644 A1 A1 (1) 2 2 -1.3509373023 -36.7611775020 A1 A1 (1) 3 31 -0.7164538613 -19.4958622589 B2 B2 (3) 4 3 -0.5831415463 -15.8682196832 A1 A1 (1) 5 23 -0.5079181792 -13.8212708383 B1 B1 (2) +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 6 4 0.1089369735 2.9643503152 A1 A1 (1) 7 32 0.1532347944 4.1697652939 B2 B2 (3) 8 5 0.4152742527 11.3002805464 A1 A1 (1) 9 33 0.4167368639 11.3400805479 B2 B2 (3) 10 24 0.4643454640 12.6355871547 B1 B1 (2) 11 6 0.4849851646 13.1972266149 A1 A1 (1) 12 34 0.6105099210 16.6129571916 B2 B2 (3) 13 7 0.8701658965 23.6786140408 A1 A1 (1) 14 8 0.9626922119 26.1964039478 A1 A1 (1) 15 45 0.9716783465 26.4409311296 A2 A2 (4) 16 25 1.0773909242 29.3175404487 B1 B1 (2) 17 35 1.1798539910 32.1057253467 B2 B2 (3) 18 9 1.2562740499 34.1852381013 A1 A1 (1) 19 36 1.3488693502 36.7049051970 B2 B2 (3) 20 10 1.6405580472 44.6422239358 A1 A1 (1) 21 37 1.6755754477 45.5951037443 B2 B2 (3) 22 11 2.0058298989 54.5818587010 A1 A1 (1) 23 26 2.0185737226 54.9286386495 B1 B1 (2) 24 38 2.1106691434 57.4347032195 B2 B2 (3) 25 27 2.1937554731 59.6956159261 B1 B1 (2) 26 46 2.1953862182 59.7399911259 A2 A2 (4) 27 12 2.3532955642 64.0369584868 A1 A1 (1) 28 13 2.6964459550 73.3746327111 A1 A1 (1) 29 39 3.2154664557 87.4980155821 B2 B2 (3) 30 47 4.0938556482 111.4003987373 A2 A2 (4) 31 40 4.1723682357 113.5368525607 B2 B2 (3) 32 28 4.1762890066 113.6435430463 B1 B1 (2) 33 14 4.2791782331 116.4433244370 A1 A1 (1) 34 15 4.4900598103 122.1817514359 A1 A1 (1) 35 41 4.6193884807 125.7009926332 B2 B2 (3) 36 16 4.7951622985 130.4840810154 A1 A1 (1) 37 42 5.6290542906 153.1756237586 B2 B2 (3) 38 17 5.8296963199 158.6354161863 A1 A1 (1) 39 29 6.5921923830 179.3841608309 B1 B1 (2) 40 48 6.6251255205 180.2803244890 A2 A2 (4) 41 18 6.7626158225 184.0216568140 A1 A1 (1) 42 19 6.8867597116 187.3998117685 A1 A1 (1) 43 43 7.1210048182 193.7739979923 B2 B2 (3) 44 30 7.2712587212 197.8626484345 B1 B1 (2) 45 20 7.7231014738 210.1580166988 A1 A1 (1) 46 44 8.0730221992 219.6799226186 B2 B2 (3) 47 21 20.2262218102 550.3880371546 A1 A1 (1) 48 22 105.2587769143 2864.2606692854 A1 A1 (1) VSCF finished. @CHECKOUT-I, Total execution time : 0.3800 seconds. in runit xvscf 0 GETMEM: Allocated 76 MB of memory in. Partial RHF integral transformation Transformation of IIII integrals : 1 pass through the AO integral file was required. 33741 AO integrals were read. 15625 MO integrals were written to HF2. Transformation of IIJJ integrals : 1 pass through the AO integral file was required. 40169 AO integrals were read. 15145 MO integrals were written to HF2. Transformation of IJIJ integrals : 1 pass through the AO integral file was required. 70314 AO integrals were read. 27095 MO integrals were written to HF2. Transformation of IJKL integrals : 1 pass through the AO integral file was required. 27760 AO integrals were read. 8820 MO integrals were written to HF2. Summary of active molecular orbitals: ------------------------------------------------------------------------ Index Eigenvalue Symmetry Index Eigenvalue Symmetry ------------------------------------------------------------------------ 1 -20.5621957 1 25 0.4643455 2 2 -1.3509373 1 26 1.0773909 2 3 -0.5831415 1 27 2.0185737 2 4 -0.5079182 2 28 2.1937555 2 5 -0.7164539 3 29 4.1762890 2 6 0.1089370 1 30 6.5921924 2 7 0.4152743 1 31 7.2712587 2 8 0.4849852 1 32 0.1532348 3 9 0.8701659 1 33 0.4167369 3 10 0.9626922 1 34 0.6105099 3 11 1.2562740 1 35 1.1798540 3 12 1.6405580 1 36 1.3488694 3 13 2.0058299 1 37 1.6755754 3 14 2.3532956 1 38 2.1106691 3 15 2.6964460 1 39 3.2154665 3 16 4.2791782 1 40 4.1723682 3 17 4.4900598 1 41 4.6193885 3 18 4.7951623 1 42 5.6290543 3 19 5.8296963 1 43 7.1210048 3 20 6.7626158 1 44 8.0730222 3 21 6.8867597 1 45 0.9716783 4 22 7.7231015 1 46 2.1953862 4 23 20.2262218 1 47 4.0938556 4 24 105.2587769 1 48 6.6251255 4 ------------------------------------------------------------------------ @CHECKOUT-I, Total execution time : 0.1000 seconds. in runit xvtran 0 GETMEM: Allocated 76 MB of memory in. Processing integrals for MBPT(2) calculation. @GMOIAA-I, Processing MO integrals for spin case AA. @GMOIAA-I, Generation of integral list completed. TYPE NUMBER ---- -------- PPPP 0 PPPH 0 PPHH 6474 PHPH 0 PHHH 0 HHHH 0 TOTAL 6474 @FORMT2-I, Second-order MBPT correlation energies: ---------------------------------------------- E(SCF) = -76.062748460117 a.u. E2(AA) = -0.032650655526 a.u. E2(AB) = -0.204890356163 a.u. E2(TOT) = -0.270191667216 a.u. Total MBPT(2) energy = -76.332940127333 a.u. ---------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.03587 [ 3 3 8 8]-0.03043 [ 5 5 34 34]-0.02587 [ 4 3 25 8] 0.02510 [ 3 4 8 25] 0.02510 [ 5 4 34 25]-0.02299 [ 4 5 25 34]-0.02299 [ 5 3 34 8] 0.02220 [ 3 5 8 34] 0.02220 [ 4 4 27 27]-0.02060 [ 4 4 27 25]-0.01824 [ 4 4 25 27]-0.01824 [ 3 3 13 13]-0.01770 [ 5 5 33 33]-0.01657 [ 5 5 34 32]-0.01625 ----------------------------------------------------------------------------- Norm of T2AB vector ( 12733 symmetry allowed elements): 0.2106101039. ----------------------------------------------------------------------------- @CHECKOUT-I, Total execution time : 0.0200 seconds. in runit xintprc 0 GETMEM: Allocated 76 MB of memory in. MBPT(2) energy will be calculated. Correlation energies computed from initial T amplitudes: Initial T amplitudes: Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 4 4 25 25]-0.03587 [ 3 3 8 8]-0.03043 [ 5 5 34 34]-0.02587 [ 4 3 25 8] 0.02510 [ 3 4 8 25] 0.02510 [ 5 4 34 25]-0.02299 [ 4 5 25 34]-0.02299 [ 5 3 34 8] 0.02220 [ 3 5 8 34] 0.02220 [ 4 4 27 27]-0.02060 [ 4 4 27 25]-0.01824 [ 4 4 25 27]-0.01824 [ 3 3 13 13]-0.01770 [ 5 5 33 33]-0.01657 [ 5 5 34 32]-0.01625 ----------------------------------------------------------------------------- Norm of T2AB vector ( 12733 symmetry allowed elements): 0.2106101039. ----------------------------------------------------------------------------- The AA contribution to the correlation energy is: -0.0326507 a.u. The AB contribution to the correlation energy is: -0.2048904 a.u. The total correlation energy is -0.270191667216 a.u. ----------------------------------------------------------- Correction Increment Cumulative ----------------------------------------------------------- D-MBPT(2) -0.270191667216 -76.332940127333 ----------------------------------------------------------- Total MBPT(2) energy: -76.332940127333 a.u. @CHECKOUT-I, Total execution time : 0.0000 seconds. in runit xvcc 0