----- GAMESS execution script 'rungms' ----- This job is running on host PaulDirac under operating system Linux at Thu Jun 20 13:29:27 EDT 2013 Available scratch disk space (Kbyte units) at beginning of the job is Filesystem 1K-blocks Used Available Use% Mounted on /dev/sdb1 709627400 192664616 480334184 29% /mnt/disk2 GAMESS temporary binary files will be written to /mnt/disk2/nikita/scr GAMESS supplementary output files will be written to /mnt/disk2/nikita/scr Copying input file exam33.inp to your run's scratch directory... cp tests/standard/exam33.inp /mnt/disk2/nikita/scr/exam33.F05 unset echo /mnt/disk2/nikita/gamess/ddikick.x /mnt/disk2/nikita/gamess/gamess.00.x exam33 -ddi 1 1 PaulDirac -scr /mnt/disk2/nikita/scr Distributed Data Interface kickoff program. Initiating 1 compute processes on 1 nodes to run the following command: /mnt/disk2/nikita/gamess/gamess.00.x exam33 ****************************************************** * GAMESS VERSION = 1 MAY 2013 (R1) * * FROM IOWA STATE UNIVERSITY * * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, * * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, * * K.A.NGUYEN, S.J.SU, T.L.WINDUS, * * TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY * * J.COMPUT.CHEM. 14, 1347-1363(1993) * **************** 64 BIT INTEL VERSION **************** SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT CONTRIBUTIONS TO THE CODE: IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA, ANDREY ASADCHEV, ROB BELL, PRADIPTA BANDYOPADHYAY, JONATHAN BENTZ, BRETT BODE, GALINA CHABAN, WEI CHEN, CHEOL HO CHOI, PAUL DAY, ALBERT DEFUSCO, TIM DUDLEY, DMITRI FEDOROV, GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN, DAN KEMP, GRANT MERRILL, NORIYUKI MINEZAWA, JONATHAN MULLIN, TAKESHI NAGATA, SEAN NEDD, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON, MIKE PAK, JIM SHOEMAKER, LYUDMILA SLIPCHENKO, SAROM SOK, JIE SONG, TETSUYA TAKETSUGU, SIMON WEBB, SOOHAENG YOO, FEDERICO ZAHARIEV ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS: IOWA STATE UNIVERSITY: JOE IVANIC, LAIMUTIS BYTAUTAS, KLAUS RUEDENBERG UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, TAKAHITO NAKAJIMA, TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA, KIYOSHI YAGI, MAHITO CHIBA, SEIKEN TOKURA, NAOAKI KAWAKAMI UNIVERSITY OF AARHUS: FRANK JENSEN UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH UNIVERSITY OF ALBERTA: TOBY ZENG, MARIUSZ KLOBUKOWSKI UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN MIE UNIVERSITY: HIROAKI UMEDA MICHIGAN STATE UNIVERSITY: KAROL KOWALSKI, MARTA WLOCH, JEFFREY GOUR, JESSE LUTZ, WEI LI, PIOTR PIECUCH UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX: OLIVIER QUINET, BENOIT CHAMPAGNE UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN INSTITUTE FOR MOLECULAR SCIENCE: KAZUYA ISHIMURA, MICHIO KATOUDA, AND SHIGERU NAGASE UNIVERSITY OF NOTRE DAME: DAN CHIPMAN KYUSHU UNIVERSITY: HARUYUKI NAKANO, FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI, HIROTOSHI MORI AND EISAKU MIYOSHI PENNSYLVANIA STATE UNIVERSITY: TZVETELIN IORDANOV, CHET SWALINA, JONATHAN SKONE, SHARON HAMMES-SCHIFFER WASEDA UNIVERSITY: MASATO KOBAYASHI, TOMOKO AKAMA, TSUGUKI TOUMA, TAKESHI YOSHIKAWA, YASUHIRO IKABATA, HIROMI NAKAI NANJING UNIVERSITY: SHUHUA LI UNIVERSITY OF NEBRASKA: PEIFENG SU, DEJUN SI, NANDUN THELLAMUREGE, YALI WANG, HUI LI UNIVERSITY OF ZURICH: ROBERTO PEVERATI, KIM BALDRIDGE N. COPERNICUS UNIVERSITY AND JACKSON STATE UNIVERSITY: MARIA BARYSZ EXECUTION OF GAMESS BEGUN Thu Jun 20 13:29:27 2013 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD>! EXAM 33. INPUT CARD>! This job illustrates occupation restricted multiple INPUT CARD>! active space MCSCF, for HCN. INPUT CARD>! INPUT CARD>! The multiple active spaces are sigma, pi-x, and pi-y. INPUT CARD>! The excitation level between these three spaces can be INPUT CARD>! limited to 0, 1, or 2. The number of determinants in INPUT CARD>! each such ORMAS-MCSCF are INPUT CARD>! excitation MINE MAXE # dets energy gradient INPUT CARD>! 0 6,2,2 6,2,2 2,610 -93.014905 0.04394 INPUT CARD>! 1 5,1,1 7,3,3 11,290 -93.014905 0.04394 INPUT CARD>! 2 4,0,0 8,4,4 15,410 -93.022394 0.04510 INPUT CARD>! full CI 2,0,0 10,4,4 15,876 -93.022407 0.04511 INPUT CARD>! Full CI of 10 valence electrons in 9 valence orbitals INPUT CARD>! is well within the capabilities of CISTEP=ALDET, but INPUT CARD>! this example is meant to illustrate using occupational INPUT CARD>! restrictions to limit the number of determinants. INPUT CARD>! Note the singles between spaces don't contribute any INPUT CARD>! energy because in this case the singles determinants INPUT CARD>! all have the wrong total space symmetry. INPUT CARD>! INPUT CARD>! FINAL E= -93.0223942017, 11 iters, RMS grad=0.045100935 INPUT CARD>! INPUT CARD> $contrl scftyp=mcscf runtyp=gradient nzvar=3 $end INPUT CARD> $system timlim=3 mwords=2 memddi=1 $end INPUT CARD> $basis gbasis=n31 ngauss=6 ndfunc=1 npfunc=1 $end INPUT CARD> $zmat izmat(1)=1,1,2, 1,2,3, 5,1,2,3 $end INPUT CARD> $libe apts(1)=1.0,0.0,0.0 $end INPUT CARD>! reordering is sigma before pi-x before pi-y before empty INPUT CARD> $guess guess=moread norb=35 norder=1 INPUT CARD> iorder(3)=3,4,5,10,14, 6,9, 7,8, 11,12,13 $end INPUT CARD> $mcscf soscf=.true. cistep=ormas $end INPUT CARD> $det ncore=2 nact=9 nels=10 $end INPUT CARD> $ormas nspace=3 mstart(1)=3,8,10 mine(1)=4,0,0 INPUT CARD> maxe(1)=8,4,4 $end INPUT CARD> INPUT CARD>! uncomment the following lines to convert this run INPUT CARD>! from a MCSCF nuclear gradient, into a 2nd order INPUT CARD>! perturbation theory energy correction using GMCQDPT. INPUT CARD>! E(MP2)= -93.1328290859, reference wt= 96.974% INPUT CARD>--- $contrl runtyp=energy mplevl=2 $end INPUT CARD>--- $system mwords=10 memddi=10 $end INPUT CARD>--- $mcscf soscf=.true. cistep=gmcci $end INPUT CARD>--- $gmcpt nmofzc=2 nmodoc=0 nmoact=9 reftyp=ormas INPUT CARD>--- nspace=3 mstart(1)=3,8,10 mine(1)=4,0,0 INPUT CARD>--- maxe(1)=8,4,4 $end INPUT CARD>--- $mrmp mrpt=gmcpt $end INPUT CARD> INPUT CARD> $data INPUT CARD>HCN...6-31G(d,p) MCSCF using ORMAS...RHF geometry 2000000 WORDS OF MEMORY AVAILABLE BASIS OPTIONS ------------- GBASIS=N31 IGAUSS= 6 POLAR=POPN31 NDFUNC= 1 NFFUNC= 0 DIFFSP= F NPFUNC= 1 DIFFS= F BASNAM= RUN TITLE --------- HCN...6-31G(d,p) MCSCF using ORMAS...RHF geometry THE POINT GROUP OF THE MOLECULE IS CNV THE ORDER OF THE PRINCIPAL AXIS IS 4 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z H 1.0 0.0000000000 0.0000000000 -2.0012115062 C 6.0 0.0000000000 0.0000000000 0.0000000000 N 7.0 0.0000000000 0.0000000000 2.1406283086 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 H 2 C 3 N 1 H 0.0000000 1.0589956 * 2.1917674 * 2 C 1.0589956 * 0.0000000 1.1327718 * 3 N 2.1917674 * 1.1327718 * 0.0000000 * ... LESS THAN 3.000 ATOMIC BASIS SET ---------------- THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENT(S) H 1 S 1 18.7311370 0.033494604338 1 S 2 2.8253944 0.234726953484 1 S 3 0.6401217 0.813757326146 2 S 4 0.1612778 1.000000000000 3 P 5 1.1000000 1.000000000000 C 4 S 6 3047.5248800 0.001834737132 4 S 7 457.3695180 0.014037322813 4 S 8 103.9486850 0.068842622264 4 S 9 29.2101553 0.232184443216 4 S 10 9.2866630 0.467941348435 4 S 11 3.1639270 0.362311985337 5 L 12 7.8682723 -0.119332419775 0.068999066591 5 L 13 1.8812885 -0.160854151696 0.316423960957 5 L 14 0.5442493 1.143456437840 0.744308290898 6 L 15 0.1687145 1.000000000000 1.000000000000 7 D 16 0.8000000 1.000000000000 N 8 S 17 4173.5114600 0.001834772160 8 S 18 627.4579110 0.013994627002 8 S 19 142.9020930 0.068586551812 8 S 20 40.2343293 0.232240873040 8 S 21 12.8202129 0.469069948082 8 S 22 4.3904370 0.360455199063 9 L 23 11.6263619 -0.114961181702 0.067579743878 9 L 24 2.7162798 -0.169117478561 0.323907295893 9 L 25 0.7722184 1.145851947027 0.740895139755 10 L 26 0.2120315 1.000000000000 1.000000000000 11 D 27 0.8000000 1.000000000000 TOTAL NUMBER OF BASIS SET SHELLS = 11 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 35 NUMBER OF ELECTRONS = 14 CHARGE OF MOLECULE = 0 SPIN MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 7 NUMBER OF OCCUPIED ORBITALS (BETA ) = 7 TOTAL NUMBER OF ATOMS = 3 THE NUCLEAR REPULSION ENERGY IS 24.3086616604 THIS MOLECULE IS RECOGNIZED AS BEING LINEAR, ORBITAL LZ DEGENERACY TOLERANCE ETOLLZ= 1.00E-06 $CONTRL OPTIONS --------------- SCFTYP=MCSCF RUNTYP=GRADIENT EXETYP=RUN MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE DFTTYP=NONE TDDFT =NONE MULT = 1 ICHARG= 0 NZVAR = 3 COORD =UNIQUE PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F ISPHER= -1 NOSYM = 0 MAXIT = 30 UNITS =ANGS PLTORB= F MOLPLT= F AIMPAC= F FRIEND= NPRINT= 7 IREST = 0 GEOM =INPUT NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06 $SYSTEM OPTIONS --------------- REPLICATED MEMORY= 2000000 WORDS (ON EVERY NODE). DISTRIBUTED MEMDDI= 1 MILLION WORDS IN AGGREGATE, MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 1000000 WORDS/PROCESSOR. TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 3000000 WORDS. TIMLIM= 3.00 MINUTES, OR 0.0 DAYS. PARALL= F BALTYP= DLB KDIAG= 0 COREFL= F MXSEQ2= 300 MXSEQ3= 150 ---------------- PROPERTIES INPUT ---------------- MOMENTS FIELD POTENTIAL DENSITY IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0 WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH IEMINT= 0 IEFINT= 0 IEDINT= 0 MORB = 0 ------------------------------- INTEGRAL TRANSFORMATION OPTIONS ------------------------------- NWORD = 0 CUTOFF = 1.0E-09 MPTRAN = 0 DIRTRF = F AOINTS =DUP ---------------------- MCSCF INPUT PARAMETERS ---------------------- CONVERGER SELECTION: FOCAS = F SOSCF = T FULLNR = F QUD = F JACOBI = F SECULAR EQUATION METHOD CISTEP = ORMAS --- GENERAL INPUT OPTIONS: MAXIT = 60 MICIT = 5 ACURCY= 1.000E-05 DAMP = 0.000 CANONC= T ENGTOL= 1.000E-10 EKT = F NPUNCH= 2 NWORD = 0 REGENERATE CI AFTER CONVERGENCE = NONE DIABATIZATION AFTER CONVERGENCE = F --- INPUT FOR SOSCF CONVERGER: FORS = F NOFO = 1 ---------------------- INTEGRAL INPUT OPTIONS ---------------------- NOPK = 1 NORDER= 0 SCHWRZ= F --- ENCODED Z MATRIX --- COORD TYPE I J K L M N 1 1 1 2 2 1 2 3 3 5 1 2 3 THE DETERMINANT OF THE G MATRIX IS 10**( -2) -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 1 2 2.0012115 1.0589956 2 STRETCH 2 3 2.1406283 1.1327718 3 LIN.BEND 1 2 3 3.1415927 180.0000000 4 LIN.BEND 1 2 3 3.1415927 180.0000000 ------------------------------------------ THE POINT GROUP IS CNV, NAXIS= 4, ORDER= 8 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A1 = 17 A2 = 0 B1 = 2 B2 = 2 E = 7 ..... DONE SETTING UP THE RUN ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 50.00% -------------------------------- SINGLE POINT ENERGY AND GRADIENT -------------------------------- ******************** 1 ELECTRON INTEGRALS ******************** TIME TO DO DIPOLE INTEGRALS= 0.00 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 66.67% ------------- GUESS OPTIONS ------------- GUESS =MOREAD NORB = 35 NORDER= 1 MIX = F PRTMO = F PUNMO = F TOLZ = 1.0E-08 TOLE = 1.0E-05 SYMDEN= F PURIFY= F INITIAL GUESS ORBITALS GENERATED BY MOREAD ROUTINE. SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 7 ORBITALS ARE OCCUPIED ( 2 CORE ORBITALS). 1=A1 2=A1 3=A1 4=A1 5=A1 6=A1 7=A1 8=E 9=E 10=E 11=E 12=A1 13=E 14=E 15=A1 16=E 17=E 18=A1 19=B2 20=B1 21=E 22=E 23=A1 24=A1 25=B2 26=B1 27=E 28=E 29=A1 30=A1 31=E 32=E 33=A1 34=A1 35=A1 ...... END OF INITIAL ORBITAL SELECTION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 50.00% ---------------------- AO INTEGRAL TECHNOLOGY ---------------------- S,P,L SHELL ROTATED AXIS INTEGRALS, REPROGRAMMED BY KAZUYA ISHIMURA (IMS) AND JOSE SIERRA (SYNSTAR). S,P,D,L SHELL ROTATED AXIS INTEGRALS PROGRAMMED BY KAZUYA ISHIMURA (INSTITUTE FOR MOLECULAR SCIENCE). S,P,D,F,G SHELL TO TOTAL QUARTET ANGULAR MOMENTUM SUM 5, ERIC PROGRAM BY GRAHAM FLETCHER (ELORET AND NASA ADVANCED SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER). S,P,D,F,G,L SHELL GENERAL RYS QUADRATURE PROGRAMMED BY MICHEL DUPUIS (PACIFIC NORTHWEST NATIONAL LABORATORY). -------------------- 2 ELECTRON INTEGRALS -------------------- THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. STORING 15000 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. TWO ELECTRON INTEGRAL EVALUATION REQUIRES 90462 WORDS OF MEMORY. II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 2 II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 7 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 34 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 84 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 513 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 1668 II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 5597 II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 7080 II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC =14727 II,JST,KST,LST = 11 1 1 1 NREC = 2 INTLOC =11783 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 54649 4 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.03 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 62.50% ----------------- MCSCF CALCULATION ----------------- ----- NUCLEAR ENERGY ----- = 24.3086616604 ------------------------------------------------------------ DIRECT DETERMINANT ORMAS-CI INPUT SORTER PROGRAM WRITTEN BY JOE IVANIC AND MIKE SCHMIDT ORMAS = OCCUPATION RESTRICTED MULTIPLE ACTIVE SPACE ------------------------------------------------------------ THE POINT GROUP = C1 THE STATE SYMMETRY = A NUMBER OF CORE ORBITALS = 2 NUMBER OF ACTIVE ORBITALS = 9 NUMBER OF ALPHA ELECTRONS = 7 ( 5 ACTIVE) NUMBER OF BETA ELECTRONS = 7 ( 5 ACTIVE) NUMBER OF OCCUPIED ORBITALS = 11 NUMBER OF CI STATES REQUESTED = 1 NUMBER OF CI STARTING VECTORS = 1 MAX. NO. OF CI EXPANSION VECTORS = 10 SIZE OF INITIAL CI GUESS MATRIX = 300 MAX. NO. OF CI ITERS/STATE = 100 CI DIAGONALIZATION CRITERION = 1.00E-06 PURE SPIN STATE AVERAGED 1E- AND 2E- DENSITY MATRIX OPTION=.T. STATE= 1 DM2 WEIGHT= 1.00000 CORRELATION ENERGY ANALYSIS = F FULLY DIRECT OPTION = F CALC. OF DAVIDSON Q CORRECTION = F BLOCK SPACE MIXING IN NO DIAG = F SYMMETRIES FOR THE 2 CORE, 9 ACTIVE ARE CORE= A A ACTIVE= A A A A A A A A A THE NUMBER OF SPACES = 3 EACH SPACE STARTS AT ORBITAL = 3 8 10 NO OF ORBITALS IN EACH SPACE = 5 2 2 MIN NO OF ELECS IN EACH SPACE = 4 0 0 MAX NO OF ELECS IN EACH SPACE = 8 4 4 SPACE SPECIFICATIONS HAVE PASSED PRELIMINARY CHECKS ALL VALID DETERMINANTS WILL BE EXPRESSED AS PAIRS OF ALPHA AND BETA STRINGS. MIN NO OF ALPHA ELECS = 1 0 0 MAX NO OF ALPHA ELECS = 5 2 2 MIN NO OF BETA ELECS = 1 0 0 MAX NO OF BETA ELECS = 5 2 2 OPENING FILE DAFL30 WITH 81 LOGICAL RECORDS OF 1225 WORDS WITH A MAXIMUM OF 81 PHYSICAL RECORDS OF 2048 WORDS ------------------------------ CASSCF INTEGRAL TRANSFORMATION ------------------------------ AO INTEGRALS WILL BE READ IN FROM DISK... NUMBER OF CORE MOLECULAR ORBITALS = 2 NUMBER OF OCCUPIED MOLECULAR ORBITALS = 11 TOTAL NUMBER OF MOLECULAR ORBITALS = 35 TOTAL NUMBER OF ATOMIC ORBITALS = 35 ----- CHOOSING THREE STEPS TRANSFORMATION ----- NUMBER OF WORDS USED = 289951 NUMBER OF WORDS AVAILABLE = 2000000 NUMBER OF PASSES = 1 ----- NUCLEAR REPULSION ENERGY = 24.30866166 ----- FROZEN CORE ENERGY = -88.84520350 ... SYMMETRY ... CPU = 0.01 ... (PQ|RS) -> (PQ|KL) ... CPU = 0.01 ... (PQ|KL) -> (IJ|KL) ... CPU = 0.00 NUMBER OF (PQ|KL) INTEGRALS WRITTEN 8509 NUMBER OF (IJ|KL) INTEGRALS WRITTEN 351 ..... END OF CAS INTEGRAL TRANSFORMATION ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 70.00% -------------------------------------------------- DIRECT DETERMINANT ORMAS-CI PROGRAM WRITTEN BY JOE IVANIC -------------------------------------------------- STORAGE OF BINOMIAL COEFFICIENTS REQUIRES 54 WORDS TOTAL NUMBER OF ALPHA GROUPS = 9 TOTAL NUMBER OF BETA GROUPS = 9 TOTAL NUMBER OF ALPHA STRINGS = 126 TOTAL NUMBER OF BETA STRINGS = 126 STORAGE OF TABLES REQUIRES 1287 WORDS TOTAL NUMBER OF ALPHA-BETA GROUP COMBINATIONS = 81 OF THESE THE ALLOWED NUMBER OF COMBINATIONS = 71 TOTAL NUMBER OF (B -> B`) WHERE (B` > B) = 1260 TIME FOR SETTING UP TABLE SET 1 : 0.0 THE NUMBER OF DETERMINANTS HAVING SPACE SYMMETRY A IN POINT GROUP C1 WITH SZ= 0.0 IS 15410 INTEGRAL STORAGE REQUIRES 31126 WORDS EXTRA ORMAS STORAGE REQUIRES 523235 WORDS (EXTRA ORMAS STORAGE INCLUDES THAT FOR MXXPAN = 10) TOTAL ORMAS CALCULATION REQUIRES 555702 WORDS FULLY DIRECT WOULD REQUIRE 550261 WORDS INITIAL ORMAS VECTOR GUESS TIME : 0.1 SETTING UP CALCULATION TIME : 0.0 ORMAS SPIN CALCULATION TIME : 0.0 INITIAL ORMAS CI ITERATION TIME : 0.0 ITERATION ENERGY GRADIENT 0 -92.9673444185 0.30128397 1 -93.0047556268 0.08403993 2 -93.0070955109 0.02901916 3 -93.0073653216 0.01021669 4 -93.0073946941 0.00370161 5 -93.0073990026 0.00122237 6 -93.0073995073 0.00039456 7 -93.0073995543 0.00015134 8 -93.0073995619 0.00005446 9 -93.0073995629 0.00001950 10 -93.0073995630 0.00000750 11 -93.0073995630 0.00000295 12 -93.0073995630 0.00000120 13 -93.0073995630 0.00000043 CONVERGED STATE 1 ENERGY= -93.0073995630 IN 13 ITERS ALL STATES CONVERGED. CI EIGENVECTORS WILL BE LABELED IN GROUP=C1 PRINTING CI COEFFICIENTS LARGER THAN 0.050000 STATE 1 ENERGY= -93.0073995630 S= 0.00 SZ= 0.00 SPACE SYM=A ALPHA | BETA | COEFFICIENT 1 2 3 | 1 2 3 | ----------------------------|----------------------------|------------ 1 2 3 6 8 | 1 2 3 6 8 | 0.9618442 1 2 3 7 8 | 1 2 3 7 8 | -0.1175303 1 2 3 6 9 | 1 2 3 6 9 | -0.1175303 1 2 3 6 9 | 1 2 3 7 8 | -0.0767146 1 2 3 7 8 | 1 2 3 6 9 | -0.0767146 ..... DONE WITH ORMAS-CI COMPUTATION ..... STEP CPU TIME = 0.67 TOTAL CPU TIME = 0.7 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.8 SECONDS, CPU UTILIZATION IS 96.10% ------------------------------------------------------- ONE AND TWO PARTICLE ORMAS DENSITY MATRIX COMPUTATION PROGRAM WRITTEN BY JOE IVANIC ------------------------------------------------------- THE DENSITIES ARE STATE AVERAGED OVER 1 ROOT(S) STATE= 1 ENERGY= -93.0073995630 WEIGHT= 1.00000 S= 0.00 SIEVING THE A SYMMETRY NONZERO DENSITY ELEMENTS IN GROUP C1 351 NONZERO DM2 ELEMENTS WRITTEN IN 1 RECORDS TO FILE 15 ..... DONE WITH 1 AND 2 PARTICLE DENSITY MATRIX ..... STEP CPU TIME = 0.12 TOTAL CPU TIME = 0.9 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.9 SECONDS, CPU UTILIZATION IS 95.56% -------------------------------------- APPROXIMATE SECOND-ORDER MCSCF PROGRAM -------------------------------------- PROGRAM WRITTEN BY G.CHABAN, A.MARQUEZ, AND M.DUPUIS NUMBER OF WORDS NEEDED = 100906 NUMBER AVAILABLE = 2000000 ----- GAMMA(IJKL)*(PQ|KL) PRODUCTS ----- CPU TIME = 0.010 ----- ORBITAL SYMMETRY ----- CPU TIME = 0.000 ----- FOCK OPERATORS CONSTRUCTION ----- CPU TIME = 0.000 MICIT = 1 ASYMM = 0.039128 ROTMAX = 0.032663 ----- EFFECTIVE FOCK + ROTATE ORBS ----- CPU TIME = 0.000 MICIT = 2 ASYMM = 0.036440 ROTMAX = 0.008350 MICIT = 3 ASYMM = 0.036735 ROTMAX = 0.010302 MICIT = 4 ASYMM = 0.037022 ROTMAX = 0.006677 MICIT = 5 ASYMM = 0.037251 ROTMAX = 0.011723 ..... DONE WITH CASSCF ORBITAL UPDATE ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.9 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.9 SECONDS, CPU UTILIZATION IS 94.57% ITER TOTAL ENERGY DEL(E) LAGRANGIAN ASYMMETRY SQCDF MICIT DAMP 1 -93.007399563 -0.007399563 0.039128 21 10 3.266E-02 5 0.0000 ----------START APPROXIMATE SECOND ORDER MCSCF---------- 2 -93.012658785 -0.005259222 0.038079 21 10 1.025E-01 1 0.0000 3 -93.020580092 -0.007921306 0.005852 33 4 6.816E-02 1 0.0000 4 -93.022140455 -0.001560363 0.005337 21 10 3.000E-03 1 0.0000 5 -93.022344389 -0.000203934 0.001845 21 10 1.676E-03 1 0.0000 6 -93.022391589 -0.000047200 0.000696 30 5 5.081E-05 1 0.0000 7 -93.022393826 -0.000002237 0.000300 6 2 5.154E-06 1 0.0000 8 -93.022394159 -0.000000333 0.000094 23 4 5.691E-07 1 0.0000 9 -93.022394195 -0.000000036 0.000033 23 4 9.407E-08 1 0.0000 10 -93.022394201 -0.000000006 0.000011 21 10 1.222E-08 1 0.0000 11 -93.022394202 -0.000000001 0.000004 23 5 1.629E-09 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -93.0223942017 AFTER 11 ITERATIONS -MCCI- BASED ON OPTIMIZED ORBITALS ---------------------------------- PLEASE NOTE: ORMAS IS NOT INVARIANT TO ORBITAL ROTATIONS BETWEEN THE DIFFERENT ACTIVE SPACES. THE CI EXPANSION JUST BELOW IS FOR THE OPTIMIZED ORBITALS USED IN THE LAST ITERATION. THE NATURAL ORBITALS ARE GENERATED BELOW, BUT THE NO'S ROTATE BETWEEN THE ACTIVE SPACES, SO THE NATURAL ORBITALS DO NOT REPRODUCE THE ORMAS WAVEFUNCTION. CI EIGENVECTORS WILL BE LABELED IN GROUP=C1 PRINTING CI COEFFICIENTS LARGER THAN 0.050000 STATE 1 ENERGY= -93.0223942017 S= 0.00 SZ= 0.00 SPACE SYM=A ALPHA | BETA | COEFFICIENT 1 2 3 | 1 2 3 | ----------------------------|----------------------------|------------ 1 2 3 6 8 | 1 2 3 6 8 | 0.9600912 1 2 3 7 8 | 1 2 3 7 8 | -0.1184588 1 2 3 6 9 | 1 2 3 6 9 | -0.1184588 1 2 3 6 9 | 1 2 3 7 8 | -0.0766955 1 2 3 7 8 | 1 2 3 6 9 | -0.0766955 1 3 5 6 8 | 1 3 5 6 8 | -0.0510425 DENSITY MATRIX OVER ACTIVE MO-S 1 2 3 4 5 1 1.9884705 2 0.0011245 1.9810091 3 0.0059666 0.0017587 1.9861215 4 -0.0017383 0.0016685 -0.0234603 0.0238290 5 -0.0030742 0.0148018 -0.0138980 0.0033687 0.0135177 6 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 7 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 8 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 9 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 6 7 8 9 6 1.9410283 7 -0.0057733 0.0624978 8 0.0000000 0.0000000 1.9410281 9 0.0000000 0.0000000 -0.0057949 0.0624979 FORMING THE "STANDARD FOCK OPERATOR" USING INTEGRALS FROM DISK... ONLY THE 2 CORE AND 24 VIRTUAL ORBITALS WILL BE CANONICALIZED ---------------------- MCSCF NATURAL ORBITALS ---------------------- 1 2 3 4 5 -15.5497 -11.2472 1.9939 1.9817 1.9805 A1 A1 A1 A1 A1 1 H 1 S -0.000587 -0.005009 0.035987 -0.125290 -0.293840 2 H 1 S -0.000408 0.001242 0.023824 0.010439 -0.192378 3 H 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 1 Z 0.000481 -0.001128 0.000273 -0.011628 -0.011817 6 C 2 S 0.000248 0.996544 -0.051675 0.193224 0.026809 7 C 2 S -0.000455 0.025575 0.082222 -0.392066 -0.081069 8 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 2 Y 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 2 Z -0.000362 0.004508 0.047598 -0.111165 0.452689 11 C 2 S 0.003881 -0.006197 -0.008913 -0.207992 -0.142378 12 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 2 Y 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 2 Z 0.003545 0.005814 -0.038389 0.105732 0.094805 15 C 2 XX 0.000293 -0.003419 -0.008765 0.014692 0.000946 16 C 2 YY 0.000293 -0.003419 -0.008765 0.014692 0.000946 17 C 2 ZZ -0.002377 -0.000517 0.020694 -0.013314 -0.020518 18 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 2 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 21 N 3 S 1.001321 -0.000835 -0.185469 0.019082 -0.054596 22 N 3 S 0.011184 -0.000206 0.450578 -0.003848 0.109595 23 N 3 X 0.000000 0.000000 0.000000 0.000000 0.000000 24 N 3 Y 0.000000 0.000000 0.000000 0.000000 0.000000 25 N 3 Z -0.012392 -0.001856 0.182970 0.430298 -0.284760 26 N 3 S -0.023595 -0.005188 0.585100 0.097406 -0.023112 27 N 3 X 0.000000 0.000000 0.000000 0.000000 0.000000 28 N 3 Y 0.000000 0.000000 0.000000 0.000000 0.000000 29 N 3 Z -0.004310 0.000948 0.132987 0.222913 -0.120683 30 N 3 XX -0.003515 -0.000115 -0.004637 0.012572 -0.009892 31 N 3 YY -0.003515 -0.000115 -0.004637 0.012572 -0.009892 32 N 3 ZZ -0.001141 0.000431 -0.009679 -0.032105 0.026368 33 N 3 XY 0.000000 0.000000 0.000000 0.000000 0.000000 34 N 3 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 35 N 3 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 6 7 8 9 10 1.9410 1.9410 0.0625 0.0625 0.0245 E E E E A1 1 H 1 S 0.000000 0.000000 0.000000 0.000000 -0.519350 2 H 1 S 0.000000 0.000000 0.000000 0.000000 -0.287038 3 H 1 X 0.009193 0.000000 -0.008221 0.000000 0.000000 4 H 1 Y 0.000000 0.009193 0.000000 -0.008221 0.000000 5 H 1 Z 0.000000 0.000000 0.000000 0.000000 0.006014 6 C 2 S 0.000000 0.000000 0.000000 0.000000 -0.160000 7 C 2 S 0.000000 0.000000 0.000000 0.000000 1.027186 8 C 2 X 0.411527 0.000000 -0.654587 0.000000 0.000000 9 C 2 Y 0.000000 0.411527 0.000000 -0.654587 0.000000 10 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.077550 11 C 2 S 0.000000 0.000000 0.000000 0.000000 0.565724 12 C 2 X 0.229649 0.000000 -0.260899 0.000000 0.000000 13 C 2 Y 0.000000 0.229649 0.000000 -0.260899 0.000000 14 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.182729 15 C 2 XX 0.000000 0.000000 0.000000 0.000000 -0.051530 16 C 2 YY 0.000000 0.000000 0.000000 0.000000 -0.051530 17 C 2 ZZ 0.000000 0.000000 0.000000 0.000000 -0.099261 18 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 2 XZ 0.028918 0.000000 0.001132 0.000000 0.000000 20 C 2 YZ 0.000000 0.028918 0.000000 0.001132 0.000000 21 N 3 S 0.000000 0.000000 0.000000 0.000000 0.073544 22 N 3 S 0.000000 0.000000 0.000000 0.000000 -0.319824 23 N 3 X 0.452498 0.000000 0.702231 0.000000 0.000000 24 N 3 Y 0.000000 0.452498 0.000000 0.702231 0.000000 25 N 3 Z 0.000000 0.000000 0.000000 0.000000 0.633464 26 N 3 S 0.000000 0.000000 0.000000 0.000000 -0.535531 27 N 3 X 0.258080 0.000000 0.204969 0.000000 0.000000 28 N 3 Y 0.000000 0.258080 0.000000 0.204969 0.000000 29 N 3 Z 0.000000 0.000000 0.000000 0.000000 0.175377 30 N 3 XX 0.000000 0.000000 0.000000 0.000000 0.018961 31 N 3 YY 0.000000 0.000000 0.000000 0.000000 0.018961 32 N 3 ZZ 0.000000 0.000000 0.000000 0.000000 0.021722 33 N 3 XY 0.000000 0.000000 0.000000 0.000000 0.000000 34 N 3 XZ -0.039156 0.000000 0.001173 0.000000 0.000000 35 N 3 YZ 0.000000 -0.039156 0.000000 0.001173 0.000000 11 0.0124 A1 1 H 1 S 0.582913 2 H 1 S 0.272052 3 H 1 X 0.000000 4 H 1 Y 0.000000 5 H 1 Z -0.004540 6 C 2 S 0.001903 7 C 2 S 0.039416 8 C 2 X 0.000000 9 C 2 Y 0.000000 10 C 2 Z 1.193013 11 C 2 S 0.264885 12 C 2 X 0.000000 13 C 2 Y 0.000000 14 C 2 Z 0.144953 15 C 2 XX 0.024722 16 C 2 YY 0.024722 17 C 2 ZZ -0.059122 18 C 2 XY 0.000000 19 C 2 XZ 0.000000 20 C 2 YZ 0.000000 21 N 3 S 0.068792 22 N 3 S -0.529328 23 N 3 X 0.000000 24 N 3 Y 0.000000 25 N 3 Z 0.611152 26 N 3 S -0.411931 27 N 3 X 0.000000 28 N 3 Y 0.000000 29 N 3 Z 0.198652 30 N 3 XX 0.011668 31 N 3 YY 0.011668 32 N 3 ZZ 0.073569 33 N 3 XY 0.000000 34 N 3 XZ 0.000000 35 N 3 YZ 0.000000 LZ VALUE ANALYSIS FOR THE MOS ---------------------------------------- MO 1 ( 1) HAS LZ(WEIGHT)= 0.00(100.0%) MO 2 ( 2) HAS LZ(WEIGHT)= 0.00(100.0%) MO 3 ( 3) HAS LZ(WEIGHT)= 0.00(100.0%) MO 4 ( 3) HAS LZ(WEIGHT)= 0.00(100.0%) MO 5 ( 3) HAS LZ(WEIGHT)= 0.00(100.0%) MO 6 ( 3) HAS LZ(WEIGHT)= 0.00(100.0%) MO 7 ( 3) HAS LZ(WEIGHT)= 0.00(100.0%) MO 8 ( 3) HAS LZ(WEIGHT)=-1.00( 46.1%) -1.00( 3.9%) 1.00( 3.9%) 1.00( 46.1%) MO 9 ( 3) HAS LZ(WEIGHT)=-1.00( 3.9%) -1.00( 46.1%) 1.00( 46.1%) 1.00( 3.9%) MO 10 ( 3) HAS LZ(WEIGHT)=-1.00( 46.1%) -1.00( 3.9%) 1.00( 3.9%) 1.00( 46.1%) MO 11 ( 3) HAS LZ(WEIGHT)=-1.00( 3.9%) -1.00( 46.1%) 1.00( 46.1%) 1.00( 3.9%) MO 12 ( 4) HAS LZ(WEIGHT)= 0.00(100.0%) MO 13 ( 5) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 14 ( 5) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 15 ( 6) HAS LZ(WEIGHT)= 0.00(100.0%) MO 16 ( 7) HAS LZ(WEIGHT)= 0.00(100.0%) MO 17 ( 8) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 18 ( 8) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 19 ( 9) HAS LZ(WEIGHT)= 0.00(100.0%) MO 20 ( 10) HAS LZ(WEIGHT)= 0.00(100.0%) MO 21 ( 11) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 22 ( 11) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 23 ( 12) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%) MO 24 ( 12) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%) MO 25 ( 13) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%) MO 26 ( 13) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%) MO 27 ( 14) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 28 ( 14) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 29 ( 15) HAS LZ(WEIGHT)= 0.00(100.0%) MO 30 ( 16) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 31 ( 16) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 32 ( 17) HAS LZ(WEIGHT)= 0.00(100.0%) MO 33 ( 18) HAS LZ(WEIGHT)= 0.00(100.0%) MO 34 ( 19) HAS LZ(WEIGHT)= 0.00(100.0%) MO 35 ( 20) HAS LZ(WEIGHT)= 0.00(100.0%) ------------------------ MCSCF OPTIMIZED ORBITALS ------------------------ 1 2 3 4 5 -15.5497 -11.2472 0.0000 0.0000 0.0000 A1 A1 A1 A1 A1 1 H 1 S -0.000587 -0.005009 0.032357 -0.302033 0.077883 2 H 1 S -0.000408 0.001242 -0.035424 -0.151530 0.107771 3 H 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 1 Z 0.000481 -0.001128 0.004552 -0.015950 -0.001122 6 C 2 S 0.000248 0.996544 -0.151647 0.113998 0.067852 7 C 2 S -0.000455 0.025575 0.285152 -0.259004 -0.130367 8 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 2 Y 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 2 Z -0.000362 0.004508 0.211452 0.342322 -0.253212 11 C 2 S 0.003881 -0.006197 0.087760 -0.227751 -0.056630 12 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 2 Y 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 2 Z 0.003545 0.005814 -0.071181 0.129049 -0.004150 15 C 2 XX 0.000293 -0.003419 -0.015498 0.007316 0.001942 16 C 2 YY 0.000293 -0.003419 -0.015498 0.007316 0.001942 17 C 2 ZZ -0.002377 -0.000517 0.018755 -0.021249 0.013925 18 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 2 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 21 N 3 S 1.001321 -0.000835 -0.163938 -0.063657 -0.081584 22 N 3 S 0.011184 -0.000206 0.366811 0.154640 0.233987 23 N 3 X 0.000000 0.000000 0.000000 0.000000 0.000000 24 N 3 Y 0.000000 0.000000 0.000000 0.000000 0.000000 25 N 3 Z -0.012392 -0.001856 -0.196383 0.007158 0.517331 26 N 3 S -0.023595 -0.005188 0.373006 0.114991 0.440955 27 N 3 X 0.000000 0.000000 0.000000 0.000000 0.000000 28 N 3 Y 0.000000 0.000000 0.000000 0.000000 0.000000 29 N 3 Z -0.004310 0.000948 -0.066694 0.031713 0.278306 30 N 3 XX -0.003515 -0.000115 -0.013593 -0.002641 0.009449 31 N 3 YY -0.003515 -0.000115 -0.013593 -0.002641 0.009449 32 N 3 ZZ -0.001141 0.000431 0.018797 0.005028 -0.037949 33 N 3 XY 0.000000 0.000000 0.000000 0.000000 0.000000 34 N 3 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 35 N 3 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 6 7 8 9 10 0.0000 0.0000 0.0000 0.0000 0.0000 A1 A1 E E E 1 H 1 S -0.340469 0.706109 0.000000 0.000000 0.000000 2 H 1 S -0.202658 0.342327 0.000000 0.000000 0.000000 3 H 1 X 0.000000 0.000000 0.009168 -0.008249 0.000000 4 H 1 Y 0.000000 0.000000 0.000000 0.000000 0.009168 5 H 1 Z 0.004531 -0.005899 0.000000 0.000000 0.000000 6 C 2 S -0.153914 0.045190 0.000000 0.000000 0.000000 7 C 2 S 0.999652 -0.242938 0.000000 0.000000 0.000000 8 C 2 X 0.000000 0.000000 0.409513 -0.655849 0.000000 9 C 2 Y 0.000000 0.000000 0.000000 0.000000 0.409506 10 C 2 Z 0.405502 1.121784 0.000000 0.000000 0.000000 11 C 2 S 0.617175 0.100669 0.000000 0.000000 0.000000 12 C 2 X 0.000000 0.000000 0.228846 -0.261604 0.000000 13 C 2 Y 0.000000 0.000000 0.000000 0.000000 0.228843 14 C 2 Z 0.215760 0.088048 0.000000 0.000000 0.000000 15 C 2 XX -0.042762 0.037868 0.000000 0.000000 0.000000 16 C 2 YY -0.042762 0.037868 0.000000 0.000000 0.000000 17 C 2 ZZ -0.111894 -0.029281 0.000000 0.000000 0.000000 18 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 2 XZ 0.000000 0.000000 0.028922 0.001043 0.000000 20 C 2 YZ 0.000000 0.000000 0.000000 0.000000 0.028922 21 N 3 S 0.090679 0.045585 0.000000 0.000000 0.000000 22 N 3 S -0.455949 -0.420021 0.000000 0.000000 0.000000 23 N 3 X 0.000000 0.000000 0.454654 0.700837 0.000000 24 N 3 Y 0.000000 0.000000 0.000000 0.000000 0.454662 25 N 3 Z 0.771032 0.416853 0.000000 0.000000 0.000000 26 N 3 S -0.633632 -0.246084 0.000000 0.000000 0.000000 27 N 3 X 0.000000 0.000000 0.258709 0.204175 0.000000 28 N 3 Y 0.000000 0.000000 0.000000 0.000000 0.258711 29 N 3 Z 0.219976 0.144439 0.000000 0.000000 0.000000 30 N 3 XX 0.021335 0.006074 0.000000 0.000000 0.000000 31 N 3 YY 0.021335 0.006074 0.000000 0.000000 0.000000 32 N 3 ZZ 0.041543 0.064493 0.000000 0.000000 0.000000 33 N 3 XY 0.000000 0.000000 0.000000 0.000000 0.000000 34 N 3 XZ 0.000000 0.000000 -0.039152 0.001293 0.000000 35 N 3 YZ 0.000000 0.000000 0.000000 0.000000 -0.039152 11 12 13 14 15 0.0000 0.4952 0.7079 0.7079 0.7405 E A1 E E A1 1 H 1 S 0.000000 0.301548 0.000000 0.000000 0.497511 2 H 1 S 0.000000 -2.941009 0.000000 0.000000 -2.114434 3 H 1 X 0.000000 0.000000 0.000000 0.000661 0.000000 4 H 1 Y -0.008249 0.000000 0.000661 0.000000 0.000000 5 H 1 Z 0.000000 -0.032895 0.000000 0.000000 -0.121164 6 C 2 S 0.000000 -0.029506 0.000000 0.000000 -0.007783 7 C 2 S 0.000000 0.295707 0.000000 0.000000 -0.514736 8 C 2 X 0.000000 0.000000 0.000000 -0.904540 0.000000 9 C 2 Y -0.655854 0.000000 -0.904540 0.000000 0.000000 10 C 2 Z 0.000000 0.212393 0.000000 0.000000 0.263929 11 C 2 S 0.000000 -2.455983 0.000000 0.000000 3.384463 12 C 2 X 0.000000 0.000000 0.000000 1.340509 0.000000 13 C 2 Y -0.261605 0.000000 1.340509 0.000000 0.000000 14 C 2 Z 0.000000 -4.505335 0.000000 0.000000 -0.163904 15 C 2 XX 0.000000 0.037948 0.000000 0.000000 -0.095800 16 C 2 YY 0.000000 0.037948 0.000000 0.000000 -0.095800 17 C 2 ZZ 0.000000 -0.016675 0.000000 0.000000 0.199195 18 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 2 XZ 0.000000 0.000000 0.000000 -0.024051 0.000000 20 C 2 YZ 0.001043 0.000000 -0.024051 0.000000 0.000000 21 N 3 S 0.000000 -0.092299 0.000000 0.000000 0.041109 22 N 3 S 0.000000 -0.074013 0.000000 0.000000 -0.276675 23 N 3 X 0.000000 0.000000 0.000000 -0.093212 0.000000 24 N 3 Y 0.700832 0.000000 -0.093212 0.000000 0.000000 25 N 3 Z 0.000000 0.157692 0.000000 0.000000 -0.269517 26 N 3 S 0.000000 4.729843 0.000000 0.000000 -1.044179 27 N 3 X 0.000000 0.000000 0.000000 -0.334403 0.000000 28 N 3 Y 0.204172 0.000000 -0.334403 0.000000 0.000000 29 N 3 Z 0.000000 -1.724443 0.000000 0.000000 1.290077 30 N 3 XX 0.000000 -0.077504 0.000000 0.000000 -0.028294 31 N 3 YY 0.000000 -0.077504 0.000000 0.000000 -0.028294 32 N 3 ZZ 0.000000 0.096931 0.000000 0.000000 -0.171330 33 N 3 XY 0.000000 0.000000 0.000000 0.000000 0.000000 34 N 3 XZ 0.000000 0.000000 0.000000 0.092777 0.000000 35 N 3 YZ 0.001293 0.000000 0.092777 0.000000 0.000000 16 17 18 19 20 0.8601 0.9415 0.9415 1.0132 1.6563 A1 E E A1 A1 1 H 1 S 0.050407 0.000000 0.000000 0.847185 -0.418587 2 H 1 S 1.729862 0.000000 0.000000 1.052927 -2.058693 3 H 1 X 0.000000 0.000000 -0.033948 0.000000 0.000000 4 H 1 Y 0.000000 -0.033948 0.000000 0.000000 0.000000 5 H 1 Z 0.019664 0.000000 0.000000 -0.028483 0.025280 6 C 2 S 0.040178 0.000000 0.000000 0.003900 -0.026087 7 C 2 S 1.296892 0.000000 0.000000 0.302652 -0.272400 8 C 2 X 0.000000 0.000000 -0.054083 0.000000 0.000000 9 C 2 Y 0.000000 -0.054083 0.000000 0.000000 0.000000 10 C 2 Z 0.039595 0.000000 0.000000 -0.373931 -0.015550 11 C 2 S -0.729189 0.000000 0.000000 -1.309901 -5.168924 12 C 2 X 0.000000 0.000000 -0.651282 0.000000 0.000000 13 C 2 Y 0.000000 -0.651282 0.000000 0.000000 0.000000 14 C 2 Z 2.019768 0.000000 0.000000 2.250542 -5.864436 15 C 2 XX 0.071711 0.000000 0.000000 0.028605 0.125958 16 C 2 YY 0.071711 0.000000 0.000000 0.028605 0.125958 17 C 2 ZZ 0.169043 0.000000 0.000000 0.093454 -0.253602 18 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 2 XZ 0.000000 0.000000 -0.085220 0.000000 0.000000 20 C 2 YZ 0.000000 -0.085220 0.000000 0.000000 0.000000 21 N 3 S 0.048610 0.000000 0.000000 -0.010590 -0.118044 22 N 3 S -0.091845 0.000000 0.000000 -0.391231 -1.835328 23 N 3 X 0.000000 0.000000 -0.812877 0.000000 0.000000 24 N 3 Y 0.000000 -0.812877 0.000000 0.000000 0.000000 25 N 3 Z -0.373907 0.000000 0.000000 0.351377 -0.171386 26 N 3 S -1.708737 0.000000 0.000000 -0.426048 9.740694 27 N 3 X 0.000000 0.000000 1.444771 0.000000 0.000000 28 N 3 Y 0.000000 1.444771 0.000000 0.000000 0.000000 29 N 3 Z 1.582793 0.000000 0.000000 -0.642423 -3.165426 30 N 3 XX -0.041613 0.000000 0.000000 -0.037810 -0.198345 31 N 3 YY -0.041613 0.000000 0.000000 -0.037810 -0.198345 32 N 3 ZZ -0.047888 0.000000 0.000000 -0.071275 -0.350098 33 N 3 XY 0.000000 0.000000 0.000000 0.000000 0.000000 34 N 3 XZ 0.000000 0.000000 0.021891 0.000000 0.000000 35 N 3 YZ 0.000000 0.021891 0.000000 0.000000 0.000000 21 22 23 24 25 1.7429 1.7429 1.7799 1.7799 2.2856 E E B1 B2 B2 1 H 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 1 X 0.000000 -0.383235 0.000000 0.000000 0.000000 4 H 1 Y -0.383235 0.000000 0.000000 0.000000 0.000000 5 H 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 2 S 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 2 S 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 2 X 0.000000 -0.202342 0.000000 0.000000 0.000000 9 C 2 Y -0.202342 0.000000 0.000000 0.000000 0.000000 10 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 2 S 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 2 X 0.000000 0.254239 0.000000 0.000000 0.000000 13 C 2 Y 0.254239 0.000000 0.000000 0.000000 0.000000 14 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 2 XX 0.000000 0.000000 0.611082 0.000000 0.000000 16 C 2 YY 0.000000 0.000000 -0.611082 0.000000 0.000000 17 C 2 ZZ 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 2 XY 0.000000 0.000000 0.000000 0.705616 -0.726884 19 C 2 XZ 0.000000 0.601895 0.000000 0.000000 0.000000 20 C 2 YZ 0.601895 0.000000 0.000000 0.000000 0.000000 21 N 3 S 0.000000 0.000000 0.000000 0.000000 0.000000 22 N 3 S 0.000000 0.000000 0.000000 0.000000 0.000000 23 N 3 X 0.000000 -0.194443 0.000000 0.000000 0.000000 24 N 3 Y -0.194443 0.000000 0.000000 0.000000 0.000000 25 N 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000 26 N 3 S 0.000000 0.000000 0.000000 0.000000 0.000000 27 N 3 X 0.000000 -0.104993 0.000000 0.000000 0.000000 28 N 3 Y -0.104993 0.000000 0.000000 0.000000 0.000000 29 N 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000 30 N 3 XX 0.000000 0.000000 0.523655 0.000000 0.000000 31 N 3 YY 0.000000 0.000000 -0.523655 0.000000 0.000000 32 N 3 ZZ 0.000000 0.000000 0.000000 0.000000 0.000000 33 N 3 XY 0.000000 0.000000 0.000000 0.604665 0.812794 34 N 3 XZ 0.000000 -0.409629 0.000000 0.000000 0.000000 35 N 3 YZ -0.409629 0.000000 0.000000 0.000000 0.000000 26 27 28 29 30 2.2856 2.4483 2.4483 2.7505 3.2304 B1 E E A1 E 1 H 1 S 0.000000 0.000000 0.000000 -0.197628 0.000000 2 H 1 S 0.000000 0.000000 0.000000 -0.082961 0.000000 3 H 1 X 0.000000 0.786418 0.000000 0.000000 0.000000 4 H 1 Y 0.000000 0.000000 0.786418 0.000000 0.654280 5 H 1 Z 0.000000 0.000000 0.000000 0.729841 0.000000 6 C 2 S 0.000000 0.000000 0.000000 -0.126355 0.000000 7 C 2 S 0.000000 0.000000 0.000000 -0.329237 0.000000 8 C 2 X 0.000000 -0.334464 0.000000 0.000000 0.000000 9 C 2 Y 0.000000 0.000000 -0.334464 0.000000 0.219537 10 C 2 Z 0.000000 0.000000 0.000000 0.078136 0.000000 11 C 2 S 0.000000 0.000000 0.000000 -1.392518 0.000000 12 C 2 X 0.000000 -0.320063 0.000000 0.000000 0.000000 13 C 2 Y 0.000000 0.000000 -0.320063 0.000000 0.104188 14 C 2 Z 0.000000 0.000000 0.000000 -1.232571 0.000000 15 C 2 XX -0.629500 0.000000 0.000000 -0.515756 0.000000 16 C 2 YY 0.629500 0.000000 0.000000 -0.515756 0.000000 17 C 2 ZZ 0.000000 0.000000 0.000000 0.161784 0.000000 18 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 2 XZ 0.000000 -0.104001 0.000000 0.000000 0.000000 20 C 2 YZ 0.000000 0.000000 -0.104001 0.000000 1.143398 21 N 3 S 0.000000 0.000000 0.000000 -0.045635 0.000000 22 N 3 S 0.000000 0.000000 0.000000 -0.891434 0.000000 23 N 3 X 0.000000 -0.071970 0.000000 0.000000 0.000000 24 N 3 Y 0.000000 0.000000 -0.071970 0.000000 -0.235670 25 N 3 Z 0.000000 0.000000 0.000000 0.215382 0.000000 26 N 3 S 0.000000 0.000000 0.000000 2.797611 0.000000 27 N 3 X 0.000000 0.365959 0.000000 0.000000 0.000000 28 N 3 Y 0.000000 0.000000 0.365959 0.000000 -0.265420 29 N 3 Z 0.000000 0.000000 0.000000 -1.389344 0.000000 30 N 3 XX 0.703901 0.000000 0.000000 -0.297305 0.000000 31 N 3 YY -0.703901 0.000000 0.000000 -0.297305 0.000000 32 N 3 ZZ 0.000000 0.000000 0.000000 0.554944 0.000000 33 N 3 XY 0.000000 0.000000 0.000000 0.000000 0.000000 34 N 3 XZ 0.000000 -0.764705 0.000000 0.000000 0.000000 35 N 3 YZ 0.000000 0.000000 -0.764705 0.000000 0.886414 31 32 33 34 35 3.2304 3.2430 3.9240 4.2978 5.2325 E A1 A1 A1 A1 1 H 1 S 0.000000 -0.096802 -0.649143 -0.170448 -1.183752 2 H 1 S 0.000000 -0.763746 -0.842269 -1.083530 0.071436 3 H 1 X 0.654280 0.000000 0.000000 0.000000 0.000000 4 H 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 1 Z 0.000000 -0.441399 -0.939722 0.052471 -1.121028 6 C 2 S 0.000000 -0.113712 -0.276086 0.008177 0.369638 7 C 2 S 0.000000 -1.134036 2.406602 0.069678 -1.923139 8 C 2 X 0.219537 0.000000 0.000000 0.000000 0.000000 9 C 2 Y 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 2 Z 0.000000 -1.351581 -0.060379 0.439888 0.173689 11 C 2 S 0.000000 -2.111995 0.770731 -3.431445 -0.160521 12 C 2 X 0.104188 0.000000 0.000000 0.000000 0.000000 13 C 2 Y 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 2 Z 0.000000 -1.850626 -0.897208 -3.292110 0.064039 15 C 2 XX 0.000000 0.204458 -1.535780 -0.012049 0.890577 16 C 2 YY 0.000000 0.204458 -1.535780 -0.012049 0.890577 17 C 2 ZZ 0.000000 -0.512816 0.136943 0.195866 3.435334 18 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 2 XZ 1.143398 0.000000 0.000000 0.000000 0.000000 20 C 2 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 21 N 3 S 0.000000 -0.061394 -0.053329 -0.539969 -0.070509 22 N 3 S 0.000000 -0.294274 -0.401673 0.599221 -0.853528 23 N 3 X -0.235670 0.000000 0.000000 0.000000 0.000000 24 N 3 Y 0.000000 0.000000 0.000000 0.000000 0.000000 25 N 3 Z 0.000000 -0.585739 0.443360 0.380195 1.088564 26 N 3 S 0.000000 4.021843 0.762764 7.181152 -0.138748 27 N 3 X -0.265420 0.000000 0.000000 0.000000 0.000000 28 N 3 Y 0.000000 0.000000 0.000000 0.000000 0.000000 29 N 3 Z 0.000000 -1.949563 -0.189106 -2.061775 0.281709 30 N 3 XX 0.000000 -0.690793 0.043823 -1.660189 0.096419 31 N 3 YY 0.000000 -0.690793 0.043823 -1.660189 0.096419 32 N 3 ZZ 0.000000 1.365306 -0.490232 -1.640618 -0.678115 33 N 3 XY 0.000000 0.000000 0.000000 0.000000 0.000000 34 N 3 XZ 0.886414 0.000000 0.000000 0.000000 0.000000 35 N 3 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 .....DONE WITH MCSCF ITERATIONS..... STEP CPU TIME = 5.15 TOTAL CPU TIME = 6.0 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 6.8 SECONDS, CPU UTILIZATION IS 88.27% ---------------------------------------------------------------- PROPERTY VALUES FOR THE MCSCF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -173.5135861459 TWO ELECTRON ENERGY = 56.1825302837 NUCLEAR REPULSION ENERGY = 24.3086616604 ------------------ TOTAL ENERGY = -93.0223942017 ELECTRON-ELECTRON POTENTIAL ENERGY = 56.1825302837 NUCLEUS-ELECTRON POTENTIAL ENERGY = -266.5766909996 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 24.3086616604 ------------------ TOTAL POTENTIAL ENERGY = -186.0854990554 TOTAL KINETIC ENERGY = 93.0631048537 VIRIAL RATIO (V/T) = 1.9995625479 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- ATOMIC MULLIKEN POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 1.993861 1.981717 1.980522 1 -0.000002 -0.000219 0.014909 0.079477 0.667732 2 0.000669 2.001121 0.035389 0.943790 0.997995 3 1.999334 -0.000902 1.943562 0.958449 0.314796 6 7 8 9 10 1.941046 1.941046 0.062480 0.062480 0.024456 1 0.002202 0.002202 0.000087 0.000087 0.006689 2 0.908650 0.908650 0.031444 0.031444 0.012630 3 1.030194 1.030194 0.030949 0.030949 0.005137 11 0.012392 1 0.002753 2 0.006742 3 0.002898 WARNING! MCSCF POPULATIONS SHOWN ABOVE ARE FOR THE NATURAL ORBITALS. IGNORE THE ABOVE DATA FOR MCSCF FUNCTIONS WHICH ARE NOT OF -FORS- TYPE. THE FOLLOWING POPULATIONS ARE CORRECT FOR ANY MCSCF WAVEFUNCTION. ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 H 1 S 0.51705 0.46150 2 H 1 S 0.24571 0.34593 3 H 1 X 0.00229 0.00709 4 H 1 Y 0.00229 0.00709 5 H 1 Z 0.00858 0.02740 6 C 2 S 1.99645 1.97496 7 C 2 S 0.71135 0.37568 8 C 2 X 0.59182 0.53346 9 C 2 Y 0.59182 0.53346 10 C 2 Z 0.81176 0.69972 11 C 2 S 0.36097 0.32826 12 C 2 X 0.33584 0.38010 13 C 2 Y 0.33584 0.38010 14 C 2 Z 0.11699 0.35667 15 C 2 XX -0.02046 0.10546 16 C 2 YY -0.02046 0.10546 17 C 2 ZZ 0.04174 0.26602 18 C 2 XY 0.00000 0.00000 19 C 2 XZ 0.01244 0.02421 20 C 2 YZ 0.01244 0.02421 21 N 3 S 1.99657 1.97858 22 N 3 S 0.83706 0.56318 23 N 3 X 0.65190 0.59462 24 N 3 Y 0.65190 0.59462 25 N 3 Z 0.95416 0.86883 26 N 3 S 1.02550 0.47507 27 N 3 X 0.39273 0.43989 28 N 3 Y 0.39272 0.43989 29 N 3 Z 0.41935 0.50030 30 N 3 XX -0.00976 0.17223 31 N 3 YY -0.00976 0.17223 32 N 3 ZZ 0.01017 0.21546 33 N 3 XY 0.00000 0.00000 34 N 3 XZ 0.01652 0.02416 35 N 3 YZ 0.01652 0.02416 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 1 0.4476261 2 0.3511443 4.7044758 3 -0.0228540 0.8229025 6.5455125 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 H 0.775916 0.224084 0.849005 0.150995 2 C 5.878523 0.121477 6.087782 -0.087782 3 N 7.345561 -0.345561 7.063213 -0.063213 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 1.035082 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 0.000000 -2.866601 2.866601 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 6.0 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 6.8 SECONDS, CPU UTILIZATION IS 88.29% STATE-SPECIFIC MCSCF ENERGIES WEIGHTS SPINS ---------------------------------------------- 1 -93.0223942017 1.000000 0.00 BEGINNING ONE ELECTRON GRADIENT... ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 6.0 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 6.8 SECONDS, CPU UTILIZATION IS 88.16% ---------------------- GRADIENT OF THE ENERGY ---------------------- THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 117340 WORDS. USING 1092860 WORDS FOR 2E- DERIVATIVE INTEGRAL CONTRIBUTIONS. THE COARSE/FINE SCHWARZ SCREENINGS SKIPPED 0/ 0 BLOCKS. THE NUMBER OF GRADIENT INTEGRAL BLOCKS COMPUTED WAS 2080 ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.10 TOTAL CPU TIME = 6.1 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 6.9 SECONDS, CPU UTILIZATION IS 88.33% ---------------------- GRADIENT OF THE ENERGY ---------------------- UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 H 0.000000000 0.000000000 0.014797469 2 C 0.000000000 0.000000000 0.087412660 3 N 0.000000000 0.000000000 -0.102210129 MAXIMUM GRADIENT = 0.102210129 RMS GRADIENT = 0.045100935 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ---------------------------------------------------------------- 1 STRETCH 1 2 1.0589956 -0.0147975 2 STRETCH 2 3 1.1327718 -0.1022101 3 LIN.BEND 1 2 3 180.0000000 0.0000000 4 LIN.BEND 1 2 3 180.0000000 0.0000000 MAXIMUM GRADIENT = 0.102210129 RMS GRADIENT = 0.051637863 $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -93.0223942017 0.000000000E+00 0.000000000E+00 1.479746905E-02 0.000000000E+00 0.000000000E+00 8.741265997E-02 0.000000000E+00 0.000000000E+00-1.022101290E-01 0.000000000E+00 0.000000000E+00-2.866600594E+00 ..... END OF SINGLE POINT GRADIENT ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 6.1 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 6.9 SECONDS, CPU UTILIZATION IS 88.33% 1092859 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Thu Jun 20 13:29:34 2013 DDI: 263624 bytes (0.3 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 6.76 + 0.69 = 6.146 ---------------------------------------- ddikick.x: exited gracefully. unset echo ----- accounting info ----- Files used on the master node PaulDirac were: -rw-r--r-- 1 nikita 28056 Jun 20 13:29 /mnt/disk2/nikita/scr/exam33.dat -rw-r--r-- 1 nikita 22266 Jun 20 13:29 /mnt/disk2/nikita/scr/exam33.F05 -rw-r--r-- 1 nikita 720064 Jun 20 13:29 /mnt/disk2/nikita/scr/exam33.F08 -rw-r--r-- 1 nikita 185064 Jun 20 13:29 /mnt/disk2/nikita/scr/exam33.F09 -rw-r--r-- 1 nikita 2159520 Jun 20 13:29 /mnt/disk2/nikita/scr/exam33.F10 -rw-r--r-- 1 nikita 123312 Jun 20 13:29 /mnt/disk2/nikita/scr/exam33.F12 -rw-r--r-- 1 nikita 86816 Jun 20 13:29 /mnt/disk2/nikita/scr/exam33.F13 -rw-r--r-- 1 nikita 180552 Jun 20 13:29 /mnt/disk2/nikita/scr/exam33.F15 -rw-r--r-- 1 nikita 68904 Jun 20 13:29 /mnt/disk2/nikita/scr/exam33.F23 ls: No match. ls: No match. ls: No match. Thu Jun 20 13:29:37 EDT 2013 0.253u 0.150s 0:10.35 3.8% 0+0k 0+0io 0pf+0w