************************************************************************* 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 SCF [ 0] *** DERIV_LEV IDRLVL ZERO [ 0] *** CC_CONV ICCCNV 10D- 10 *** SCF_CONV ISCFCV 10D- 7 *** 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 TCSCF [ 3] *** 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 30000000 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 6-31G* [ 19] *** SPHERICAL IDFGHI OFF [ 0] *** 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] *** CORE_ORBITA IACTIV 5, 1, 4, 1, ACTIVE_ORBI ICORE 1, 1, 0, 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 : test 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) -------------------------------------------------------------------------------- C F 1 R F 1 R 2 A *Initial values for internal coordinates* Name Value R 1.287000 A 104.700000 -------------------------------------------------------------------------------- 1 C 6 12.00000 2 F 9 18.99840 3 F 9 18.99840 Rotational constants (in cm-1): 0.3738663129 0.4272761606 2.9909121596 Rotational constants (in MHz): 11208.2316623809 12809.4188374419 89665.3033615784 ******************************************************************************** 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 65.43872 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 [ 2] *The following 0 parameters are to be optimized: *The following coordinates must be varied in an unconstrained optimization. A [ 3] R [ 2] -------------------------------------------------------------------------------- ---------------------------------------------------------------- Z-matrix Atomic Coordinates (in bohr) Symbol Number X Y Z ---------------------------------------------------------------- C 6 0.00000000 0.00000000 1.12903446 F 9 0.00000000 -1.92561454 -0.35656717 F 9 0.00000000 1.92561454 -0.35656717 ---------------------------------------------------------------- Interatomic distance matrix (Angstroms) C F F [ 1] [ 2] [ 3] C [ 1] 0.00000 F [ 2] 1.28700 0.00000 F [ 3] 1.28700 2.03798 0.00000 Rotational constants (in cm-1): 0.3738663129 2.9909121596 0.4272761606 Rotational constants (in MHz): 11208.2316623809 89665.3033615783 12809.4188374419 There are 45 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. Cartesian gaussians are used. Integrals less than 0.10E-13 are neglected. Nuclear repulsion energy : 65.4387166230 a.u. required memory for a1 array 4041312 words required memory for a2 array 2140266 words GETMEM: Allocated 31 MB of memory in. @MOLECU-I, One electron integrals required 0.01000 seconds. @TWOEL-I, 21874 integrals of symmetry type I I I I @TWOEL-I, 51232 integrals of symmetry type I J I J @TWOEL-I, 29597 integrals of symmetry type I I J J @TWOEL-I, 25074 integrals of symmetry type I J K L @TWOEL-I, Total number of 2-e integrals 127777. @MOLECU-I, Two electron integrals required 0.34000 seconds. @CHECKOUT-I, Total execution time : 0.3600 seconds. in runit xvmol 0 GETMEM: Allocated 114 MB of memory in. @CHECKOUT-I, Total execution time : 0.0000 seconds. in runit xvmol2ja 0 There are 45 functions in the AO basis. There are 4 irreducible representations. Irrep # of functions 1 19 2 7 3 14 4 5 readin orbitals Parameters for SCF calculation: SCF reference function: TCSCF Maximum number of iterations: 150 Full symmetry point group: C2v Computational point group: C2v Initial density matrix: MOREAD SCF convergence tolerance: 10**(- 7) DIIS convergence acceleration: ON Latest start for DIIS: 8 DIIS order: 6 Core orbitals by irrep: 5 1 4 1 Active orbitals by irrep: 1 1 0 0 Two-configurational SCF calculation requested. Memory information: 137387 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. -------------------------------------------------------------------- Iteration Total Energy Largest Density Difference -------------------------------------------------------------------- processed 21874 ao basis integrals from 37 buffers. processed 29597 ao basis integrals from 50 buffers. processed 51232 ao basis integrals from 86 buffers. current occupation vectors det #1: 6 1 4 1 det #2: 5 2 4 1 processed 21874 ao basis integrals from 37 buffers. processed 29597 ao basis integrals from 50 buffers. processed 51232 ao basis integrals from 86 buffers. processed 21874 ao basis integrals from 37 buffers. processed 51232 ao basis integrals from 86 buffers. Current expansion coefficients: c1= 0.1311598 c2=-0.9913612 1 -221.9949176592 0.2770061436D+01 current occupation vectors det #1: 6 1 4 1 det #2: 5 2 4 1 processed 21874 ao basis integrals from 37 buffers. processed 29597 ao basis integrals from 50 buffers. processed 51232 ao basis integrals from 86 buffers. processed 21874 ao basis integrals from 37 buffers. processed 51232 ao basis integrals from 86 buffers. Current expansion coefficients: c1= 0.9999979 c2=-0.0020350 2 -225.0108935512 0.6059906823D+01 current occupation vectors det #1: 6 1 4 1 det #2: 5 2 4 1 processed 21874 ao basis integrals from 37 buffers. processed 29597 ao basis integrals from 50 buffers. processed 51232 ao basis integrals from 86 buffers. processed 21874 ao basis integrals from 37 buffers. processed 51232 ao basis integrals from 86 buffers. Current expansion coefficients: c1= 0.9952127 c2=-0.0977329 3 -229.4076040294 0.6081967752D+01 current occupation vectors det #1: 6 1 4 1 det #2: 5 2 4 1 processed 21874 ao basis integrals from 37 buffers. processed 29597 ao basis integrals from 50 buffers. processed 51232 ao basis integrals from 86 buffers. processed 21874 ao basis integrals from 37 buffers. processed 51232 ao basis integrals from 86 buffers. Current expansion coefficients: c1= 0.9996987 c2=-0.0245444 4 -231.6200505566 0.9923292473D+00 current occupation vectors det #1: 6 1 4 1 det #2: 5 2 4 1 processed 21874 ao basis integrals from 37 buffers. processed 29597 ao basis integrals from 50 buffers. processed 51232 ao basis integrals from 86 buffers. processed 21874 ao basis integrals from 37 buffers. processed 51232 ao basis integrals from 86 buffers. Current expansion coefficients: c1= 0.7341603 c2=-0.6789762 5 -234.1384006092 0.3675057500D+01 current occupation vectors det #1: 6 1 4 1 det #2: 5 2 4 1 processed 21874 ao basis integrals from 37 buffers. processed 29597 ao basis integrals from 50 buffers. processed 51232 ao basis integrals from 86 buffers. processed 21874 ao basis integrals from 37 buffers. processed 51232 ao basis integrals from 86 buffers. Current expansion coefficients: c1= 0.9993725 c2=-0.0354200 6 -234.1394445789 0.1816960417D+01 current occupation vectors det #1: 6 1 4 1 det #2: 5 2 4 1 processed 21874 ao basis integrals from 37 buffers. processed 29597 ao basis integrals from 50 buffers. processed 51232 ao basis integrals from 86 buffers. processed 21874 ao basis integrals from 37 buffers. processed 51232 ao basis integrals from 86 buffers. Current expansion coefficients: c1= 0.9928340 c2=-0.1195015 7 -235.4520112179 0.1506421418D+01 current occupation vectors det #1: 6 1 4 1 det #2: 5 2 4 1 processed 21874 ao basis integrals from 37 buffers. processed 29597 ao basis integrals from 50 buffers. processed 51232 ao basis integrals from 86 buffers. processed 21874 ao basis integrals from 37 buffers. processed 51232 ao basis integrals from 86 buffers. Current expansion coefficients: c1= 0.9998426 c2=-0.0177442 8 -235.1081075232 0.1286339616D+01 current occupation vectors det #1: 6 1 4 1 det #2: 5 2 4 1 processed 21874 ao basis integrals from 37 buffers. processed 29597 ao basis integrals from 50 buffers. processed 51232 ao basis integrals from 86 buffers. processed 21874 ao basis integrals from 37 buffers. processed 51232 ao basis integrals from 86 buffers. Current expansion coefficients: c1= 0.9857530 c2=-0.1681992 9 -236.6058188455 0.7485244970D+00 current occupation vectors det #1: 6 1 4 1 det #2: 5 2 4 1 processed 21874 ao basis integrals from 37 buffers. processed 29597 ao basis integrals from 50 buffers. processed 51232 ao basis integrals from 86 buffers. processed 21874 ao basis integrals from 37 buffers. processed 51232 ao basis integrals from 86 buffers. Current expansion coefficients: c1= 0.9946375 c2=-0.1034231 10 -236.6554539511 0.1859379600D+00 current occupation vectors det #1: 6 1 4 1 det #2: 5 2 4 1 processed 21874 ao basis integrals from 37 buffers. processed 29597 ao basis integrals from 50 buffers. processed 51232 ao basis integrals from 86 buffers. processed 21874 ao basis integrals from 37 buffers. processed 51232 ao basis integrals from 86 buffers. Current expansion coefficients: c1= 0.9862639 c2=-0.1651772 11 -236.6751201678 0.3395716688D-01 current occupation vectors det #1: 6 1 4 1 det #2: 5 2 4 1 processed 21874 ao basis integrals from 37 buffers. processed 29597 ao basis integrals from 50 buffers. processed 51232 ao basis integrals from 86 buffers. processed 21874 ao basis integrals from 37 buffers. processed 51232 ao basis integrals from 86 buffers. Current expansion coefficients: c1= 0.9854364 c2=-0.1700444 12 -236.6789754362 0.5029013522D-01 current occupation vectors det #1: 6 1 4 1 det #2: 5 2 4 1 processed 21874 ao basis integrals from 37 buffers. processed 29597 ao basis integrals from 50 buffers. processed 51232 ao basis integrals from 86 buffers. processed 21874 ao basis integrals from 37 buffers. processed 51232 ao basis integrals from 86 buffers. Current expansion coefficients: c1= 0.9863323 c2=-0.1647683 13 -236.6796633691 0.2735838821D-01 current occupation vectors det #1: 6 1 4 1 det #2: 5 2 4 1 processed 21874 ao basis integrals from 37 buffers. processed 29597 ao basis integrals from 50 buffers. processed 51232 ao basis integrals from 86 buffers. processed 21874 ao basis integrals from 37 buffers. processed 51232 ao basis integrals from 86 buffers. Current expansion coefficients: c1= 0.9856444 c2=-0.1688347 14 -236.6806442080 0.1613744097D-01 current occupation vectors det #1: 6 1 4 1 det #2: 5 2 4 1 processed 21874 ao basis integrals from 37 buffers. processed 29597 ao basis integrals from 50 buffers. processed 51232 ao basis integrals from 86 buffers. processed 21874 ao basis integrals from 37 buffers. processed 51232 ao basis integrals from 86 buffers. Current expansion coefficients: c1= 0.9854603 c2=-0.1699058 15 -236.6807846738 0.5622459924D-02 current occupation vectors det #1: 6 1 4 1 det #2: 5 2 4 1 processed 21874 ao basis integrals from 37 buffers. processed 29597 ao basis integrals from 50 buffers. processed 51232 ao basis integrals from 86 buffers. processed 21874 ao basis integrals from 37 buffers. processed 51232 ao basis integrals from 86 buffers. Current expansion coefficients: c1= 0.9853736 c2=-0.1704077 16 -236.6808205255 0.2668969588D-02 current occupation vectors det #1: 6 1 4 1 det #2: 5 2 4 1 processed 21874 ao basis integrals from 37 buffers. processed 29597 ao basis integrals from 50 buffers. processed 51232 ao basis integrals from 86 buffers. processed 21874 ao basis integrals from 37 buffers. processed 51232 ao basis integrals from 86 buffers. Current expansion coefficients: c1= 0.9853733 c2=-0.1704097 17 -236.6808252033 0.1091828610D-02 current occupation vectors det #1: 6 1 4 1 det #2: 5 2 4 1 processed 21874 ao basis integrals from 37 buffers. processed 29597 ao basis integrals from 50 buffers. processed 51232 ao basis integrals from 86 buffers. processed 21874 ao basis integrals from 37 buffers. processed 51232 ao basis integrals from 86 buffers. Current expansion coefficients: c1= 0.9853443 c2=-0.1705773 18 -236.6808260883 0.6310941271D-03 current occupation vectors det #1: 6 1 4 1 det #2: 5 2 4 1 processed 21874 ao basis integrals from 37 buffers. processed 29597 ao basis integrals from 50 buffers. processed 51232 ao basis integrals from 86 buffers. processed 21874 ao basis integrals from 37 buffers. processed 51232 ao basis integrals from 86 buffers. Current expansion coefficients: c1= 0.9853482 c2=-0.1705546 19 -236.6808262656 0.3496253734D-03 current occupation vectors det #1: 6 1 4 1 det #2: 5 2 4 1 processed 21874 ao basis integrals from 37 buffers. processed 29597 ao basis integrals from 50 buffers. processed 51232 ao basis integrals from 86 buffers. processed 21874 ao basis integrals from 37 buffers. processed 51232 ao basis integrals from 86 buffers. Current expansion coefficients: c1= 0.9853474 c2=-0.1705591 20 -236.6808263094 0.6315627153D-04 current occupation vectors det #1: 6 1 4 1 det #2: 5 2 4 1 processed 21874 ao basis integrals from 37 buffers. processed 29597 ao basis integrals from 50 buffers. processed 51232 ao basis integrals from 86 buffers. processed 21874 ao basis integrals from 37 buffers. processed 51232 ao basis integrals from 86 buffers. Current expansion coefficients: c1= 0.9853454 c2=-0.1705710 21 -236.6808263152 0.1173194565D-03 current occupation vectors det #1: 6 1 4 1 det #2: 5 2 4 1 processed 21874 ao basis integrals from 37 buffers. processed 29597 ao basis integrals from 50 buffers. processed 51232 ao basis integrals from 86 buffers. processed 21874 ao basis integrals from 37 buffers. processed 51232 ao basis integrals from 86 buffers. Current expansion coefficients: c1= 0.9853454 c2=-0.1705707 22 -236.6808263157 0.1867351776D-04 current occupation vectors det #1: 6 1 4 1 det #2: 5 2 4 1 processed 21874 ao basis integrals from 37 buffers. processed 29597 ao basis integrals from 50 buffers. processed 51232 ao basis integrals from 86 buffers. processed 21874 ao basis integrals from 37 buffers. processed 51232 ao basis integrals from 86 buffers. Current expansion coefficients: c1= 0.9853452 c2=-0.1705723 23 -236.6808263158 0.1423360415D-04 current occupation vectors det #1: 6 1 4 1 det #2: 5 2 4 1 processed 21874 ao basis integrals from 37 buffers. processed 29597 ao basis integrals from 50 buffers. processed 51232 ao basis integrals from 86 buffers. processed 21874 ao basis integrals from 37 buffers. processed 51232 ao basis integrals from 86 buffers. Current expansion coefficients: c1= 0.9853452 c2=-0.1705724 24 -236.6808263159 0.9528501463D-05 current occupation vectors det #1: 6 1 4 1 det #2: 5 2 4 1 processed 21874 ao basis integrals from 37 buffers. processed 29597 ao basis integrals from 50 buffers. processed 51232 ao basis integrals from 86 buffers. processed 21874 ao basis integrals from 37 buffers. processed 51232 ao basis integrals from 86 buffers. Current expansion coefficients: c1= 0.9853451 c2=-0.1705729 25 -236.6808263159 0.6046840635D-05 current occupation vectors det #1: 6 1 4 1 det #2: 5 2 4 1 processed 21874 ao basis integrals from 37 buffers. processed 29597 ao basis integrals from 50 buffers. processed 51232 ao basis integrals from 86 buffers. processed 21874 ao basis integrals from 37 buffers. processed 51232 ao basis integrals from 86 buffers. Current expansion coefficients: c1= 0.9853451 c2=-0.1705726 26 -236.6808263159 0.1098943764D-05 current occupation vectors det #1: 6 1 4 1 det #2: 5 2 4 1 processed 21874 ao basis integrals from 37 buffers. processed 29597 ao basis integrals from 50 buffers. processed 51232 ao basis integrals from 86 buffers. processed 21874 ao basis integrals from 37 buffers. processed 51232 ao basis integrals from 86 buffers. Current expansion coefficients: c1= 0.9853451 c2=-0.1705726 27 -236.6808263159 0.5662967847D-06 current occupation vectors det #1: 6 1 4 1 det #2: 5 2 4 1 processed 21874 ao basis integrals from 37 buffers. processed 29597 ao basis integrals from 50 buffers. processed 51232 ao basis integrals from 86 buffers. processed 21874 ao basis integrals from 37 buffers. processed 51232 ao basis integrals from 86 buffers. Current expansion coefficients: c1= 0.9853451 c2=-0.1705726 28 -236.6808263159 0.1696604669D-06 current occupation vectors det #1: 6 1 4 1 det #2: 5 2 4 1 processed 21874 ao basis integrals from 37 buffers. processed 29597 ao basis integrals from 50 buffers. processed 51232 ao basis integrals from 86 buffers. processed 21874 ao basis integrals from 37 buffers. processed 51232 ao basis integrals from 86 buffers. Current expansion coefficients: c1= 0.9853451 c2=-0.1705726 29 -236.6808263159 0.2420344215D-06 current occupation vectors det #1: 6 1 4 1 det #2: 5 2 4 1 SCF has converged. processed 21874 ao basis integrals from 37 buffers. processed 29597 ao basis integrals from 50 buffers. processed 51232 ao basis integrals from 86 buffers. Eigenvector printing suppressed. @PUTMOS-I, Writing converged MOs to NEWMOS. @PUTMOS-I, Symmetry 1 Full 4 Partial 3 @PUTMOS-I, Symmetry 2 Full 1 Partial 3 @PUTMOS-I, Symmetry 3 Full 3 Partial 2 @PUTMOS-I, Symmetry 4 Full 1 Partial 1 @PRJDEN-I, Analyzing reference function density. Trace of projected alpha density matrix = 0.000000000 WARNING!!! Alpha part of wavefunction is not symmetric! ORBITAL EIGENVALUES (ALPHA) (1H = 27.2116089 eV) MO # E(hartree) E(eV) FULLSYM COMPSYM ---- -------------------- -------------------- ------- --------- 1 27 -26.3698854918 -717.5670103917 B2 B2 (3) 2 1 -26.3698510622 -717.5660735054 A1 A1 (1) 3 2 -11.4416034813 -311.3444389696 A1 A1 (1) 4 3 -1.7418331926 -47.3980835825 A1 A1 (1) 5 28 -1.6588609526 -45.1402754383 B2 B2 (3) 6 4 -0.9217666215 -25.0827527880 A1 A1 (1) 7 29 -0.8167876326 -22.2261056015 B2 B2 (3) 8 20 -0.7704612537 -20.9654902968 B1 B1 (2) 9 5 -0.7667454905 -20.8643784020 A1 A1 (1) 10 41 -0.6875902629 -18.7104373087 A2 A2 (4) 11 30 -0.6695899764 -18.2206205514 B2 B2 (3) 12 6 -0.5089662677 -13.8497910142 A1 A1 (1) 13 21 0.2353380901 6.4039280651 B1 B1 (2) 14 31 0.3623733614 9.8607621826 B2 B2 (3) 15 7 0.4178824330 11.3712533272 A1 A1 (1) 16 22 0.6889954234 18.7486739856 B1 B1 (2) 17 8 0.7276585210 19.8007590762 A1 A1 (1) 18 9 0.7469370300 20.3253583238 A1 A1 (1) 19 32 0.7750109143 21.0892938835 B2 B2 (3) 20 33 1.3092067232 35.6256213043 B2 B2 (3) 21 10 1.3404027461 36.4745152783 A1 A1 (1) 22 11 1.3906126149 37.8408065886 A1 A1 (1) 23 23 1.4786638166 40.2368214514 B1 B1 (2) 24 42 1.4823334794 40.3366788822 A2 A2 (4) 25 34 1.6450402173 44.7641909958 B2 B2 (3) 26 12 1.6610126094 45.1988254830 A1 A1 (1) 27 43 1.6884232435 45.9447129382 A2 A2 (4) 28 24 1.6930814646 46.0714706276 B1 B1 (2) 29 13 1.8510926982 50.3712105155 A1 A1 (1) 30 35 1.9152161022 52.1161115074 B2 B2 (3) 31 25 2.0826302189 56.6717189724 B1 B1 (2) 32 36 2.0847453280 56.7292744940 B2 B2 (3) 33 44 2.1377357711 58.1712297063 A2 A2 (4) 34 14 2.1989586176 59.8372018610 A1 A1 (1) 35 15 2.3665469239 64.3975493057 A1 A1 (1) 36 37 2.4996017450 68.0181850582 B2 B2 (3) 37 38 2.6427817362 71.9143429788 B2 B2 (3) 38 26 2.7417738555 74.6080778119 B1 B1 (2) 39 45 2.8416248265 77.3251833817 A2 A2 (4) 40 16 3.0115357146 81.9487320153 A1 A1 (1) 41 17 3.4039880823 92.6279923508 A1 A1 (1) 42 39 3.4158666917 92.9512284245 B2 B2 (3) 43 18 4.4378126332 120.7600216864 A1 A1 (1) 44 40 4.4840434452 122.0180364609 B2 B2 (3) 45 19 4.5891535668 124.8782519799 A1 A1 (1) VSCF finished. @CHECKOUT-I, Total execution time : 0.3300 seconds. in runit xvscf 0