----- GAMESS execution script ----- This job is running on host Jonathan-Gutows-Computer.local under operating system Darwin at Fri Oct 21 12:59:59 CDT 2005 Available scratch disk space (Kbyte units) at beginning of the job is Filesystem 1K-blocks Used Avail Capacity Mounted on /dev/disk0s5 29299156 26220152 2823004 90% / cp Cl_6-311++(2p,d).inp /Users/Shared/Cl_6-311++(2p,d).F05 unset echo setenv ERICFMT /Applications/GAMESS/ericfmt.dat setenv EXTBAS /dev/null setenv IRCDATA /Users/Shared/Cl_6-311++(2p,d).irc setenv INPUT /Users/Shared/Cl_6-311++(2p,d).F05 setenv PUNCH /Users/Shared/Cl_6-311++(2p,d).dat setenv AOINTS /Users/Shared/Cl_6-311++(2p,d).F08 setenv MOINTS /Users/Shared/Cl_6-311++(2p,d).F09 setenv DICTNRY /Users/Shared/Cl_6-311++(2p,d).F10 setenv DRTFILE /Users/Shared/Cl_6-311++(2p,d).F11 setenv CIVECTR /Users/Shared/Cl_6-311++(2p,d).F12 setenv CASINTS /Users/Shared/Cl_6-311++(2p,d).F13 setenv CIINTS /Users/Shared/Cl_6-311++(2p,d).F14 setenv WORK15 /Users/Shared/Cl_6-311++(2p,d).F15 setenv WORK16 /Users/Shared/Cl_6-311++(2p,d).F16 setenv CSFSAVE /Users/Shared/Cl_6-311++(2p,d).F17 setenv FOCKDER /Users/Shared/Cl_6-311++(2p,d).F18 setenv WORK19 /Users/Shared/Cl_6-311++(2p,d).F19 setenv DASORT /Users/Shared/Cl_6-311++(2p,d).F20 setenv DFTINTS /Users/Shared/Cl_6-311++(2p,d).F21 setenv DFTGRID /Users/Shared/Cl_6-311++(2p,d).F22 setenv JKFILE /Users/Shared/Cl_6-311++(2p,d).F23 setenv ORDINT /Users/Shared/Cl_6-311++(2p,d).F24 setenv EFPIND /Users/Shared/Cl_6-311++(2p,d).F25 setenv PCMDATA /Users/Shared/Cl_6-311++(2p,d).F26 setenv PCMINTS /Users/Shared/Cl_6-311++(2p,d).F27 setenv SVPWRK1 /Users/Shared/Cl_6-311++(2p,d).F26 setenv SVPWRK2 /Users/Shared/Cl_6-311++(2p,d).F27 setenv MLTPL /Users/Shared/Cl_6-311++(2p,d).F28 setenv MLTPLT /Users/Shared/Cl_6-311++(2p,d).F29 setenv DAFL30 /Users/Shared/Cl_6-311++(2p,d).F30 setenv SOINTX /Users/Shared/Cl_6-311++(2p,d).F31 setenv SOINTY /Users/Shared/Cl_6-311++(2p,d).F32 setenv SOINTZ /Users/Shared/Cl_6-311++(2p,d).F33 setenv SORESC /Users/Shared/Cl_6-311++(2p,d).F34 setenv SIMEN Cl_6-311++(2p,d).simen setenv SIMCOR Cl_6-311++(2p,d).simcor setenv GCILIST /Users/Shared/Cl_6-311++(2p,d).F37 setenv HESSIAN /Users/Shared/Cl_6-311++(2p,d).F38 setenv SOCCDAT /Users/Shared/Cl_6-311++(2p,d).F40 setenv AABB41 /Users/Shared/Cl_6-311++(2p,d).F41 setenv BBAA42 /Users/Shared/Cl_6-311++(2p,d).F42 setenv BBBB43 /Users/Shared/Cl_6-311++(2p,d).F43 setenv MCQD50 /Users/Shared/Cl_6-311++(2p,d).F50 setenv MCQD51 /Users/Shared/Cl_6-311++(2p,d).F51 setenv MCQD52 /Users/Shared/Cl_6-311++(2p,d).F52 setenv MCQD53 /Users/Shared/Cl_6-311++(2p,d).F53 setenv MCQD54 /Users/Shared/Cl_6-311++(2p,d).F54 setenv MCQD55 /Users/Shared/Cl_6-311++(2p,d).F55 setenv MCQD56 /Users/Shared/Cl_6-311++(2p,d).F56 setenv MCQD57 /Users/Shared/Cl_6-311++(2p,d).F57 setenv MCQD58 /Users/Shared/Cl_6-311++(2p,d).F58 setenv MCQD59 /Users/Shared/Cl_6-311++(2p,d).F59 setenv MCQD60 /Users/Shared/Cl_6-311++(2p,d).F60 setenv MCQD61 /Users/Shared/Cl_6-311++(2p,d).F61 setenv MCQD62 /Users/Shared/Cl_6-311++(2p,d).F62 setenv MCQD63 /Users/Shared/Cl_6-311++(2p,d).F63 setenv MCQD64 /Users/Shared/Cl_6-311++(2p,d).F64 setenv NMRINT1 /Users/Shared/Cl_6-311++(2p,d).F61 setenv NMRINT2 /Users/Shared/Cl_6-311++(2p,d).F62 setenv NMRINT3 /Users/Shared/Cl_6-311++(2p,d).F63 setenv NMRINT4 /Users/Shared/Cl_6-311++(2p,d).F64 setenv NMRINT5 /Users/Shared/Cl_6-311++(2p,d).F65 setenv NMRINT6 /Users/Shared/Cl_6-311++(2p,d).F66 setenv DCPHFH2 /Users/Shared/Cl_6-311++(2p,d).F67 setenv DCPHF21 /Users/Shared/Cl_6-311++(2p,d).F68 setenv GVVPT /Users/Shared/Cl_6-311++(2p,d).F69 unset echo /Applications/GAMESS/ddikick.x /Applications/GAMESS/gamess.jun272005R2.x Cl_6-311++(2p,d) -ddi 1 1 Jonathan-Gutows-Computer.local -scr /Users/Shared Distributed Data Interface kickoff program. Initiating 1 compute processes on 1 nodes to run the following command: /Applications/GAMESS/gamess.jun272005R2.x Cl_6-311++(2p,d) ****************************************************** * GAMESS VERSION = 27 JUN 2005 (R2) * * 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) * ******************* APPLE 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, ROB BELL, PRADIPTA BANDYOPADHYAY, BRETT BODE, GALINA CHABAN, WEI CHEN, CHEOL HO CHOI, PAUL DAY, TIM DUDLEY, DMITRI FEDOROV, GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN, GRANT MERRILL, HEATHER NETZLOFF, RYAN OLSON, MIKE PAK, JIM SHOEMAKER, JIE SONG, TETSUYA TAKETSUGU, SIMON WEBB. ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS: IOWA STATE UNIVERSITY: JOE IVANIC, KLAUS RUEDENBERG UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, HARUYUKI NAKANO, TAKAHITO NAKAJIMA, TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA, KIYOSHI YAGI UNIVERSITY OF SOUTHERN DENMARK: 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: MARIUSZ KLOBUKOWSKI UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN MIE UNIVERSITY: HIROAKI UMEDA MICHIGAN STATE UNIVERSITY: KAROL KOWALSKI, MARTA WLOCH, 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 AND SHIGERU NAGASE UNIVERSITY OF NOTRE DAME: DAN CHIPMAN EXECUTION OF GAMESS BEGUN Fri Oct 21 13:00:00 2005 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD> $BASIS GBASIS=N311 NGAUSS=6 NDFUNC=1 NPFUNC=1 DIFFSP=.T. DIFFS=.T. $END INPUT CARD> $CONTRL SCFTYP=ROHF MULT=2 $END INPUT CARD> $SYSTEM TIMLIM=600 MWORDS=6.25 $END INPUT CARD> INPUT CARD> $DATA INPUT CARD>Cl atom INPUT CARD>C1 INPUT CARD>Cl 17.0 0.00000 0.00000 0.00000 INPUT CARD> $END ..... DONE SETTING UP THE RUN ..... 6000000 WORDS OF MEMORY AVAILABLE BASIS OPTIONS ------------- GBASIS=N311 IGAUSS= 6 POLAR=POPN311 NDFUNC= 1 NFFUNC= 0 DIFFSP= T NPFUNC= 1 DIFFS= T RUN TITLE --------- Cl atom THE POINT GROUP OF THE MOLECULE IS C1 THE ORDER OF THE PRINCIPAL AXIS IS 0 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z CL 17.0 .0000000000 .0000000000 .0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ CL 1 CL .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 COEFFICIENTS CL 1 S 1 105818.8000000 .000743000275 1 S 2 15872.0000000 .005753002128 1 S 3 3619.7000000 .029676010978 1 S 4 1030.8000000 .118010043656 1 S 5 339.9100000 .365230135112 1 S 6 124.5380000 .581221215015 2 S 7 124.5380000 .137547961709 2 S 8 49.5140000 .622880826601 2 S 9 20.8060000 .290142919229 3 S 10 6.4648000 1.000000000000 4 S 11 2.5254000 1.000000000000 5 S 12 .5378000 1.000000000000 6 S 13 .1935000 1.000000000000 7 P 14 589.7800000 .002759999618 7 P 15 139.8500000 .021535997016 7 P 16 44.7950000 .095915986708 7 P 17 16.6120000 .262314963650 7 P 18 6.5995000 .726810899282 8 P 19 6.5995000 -1.564657110393 8 P 20 2.7141000 1.496125206176 9 P 21 .9528000 1.000000000000 10 P 22 .3580000 1.000000000000 11 P 23 .1250000 1.000000000000 12 L 24 .0483000 1.000000000000 1.000000000000 13 D 25 .7500000 1.000000000000 TOTAL NUMBER OF BASIS SET SHELLS = 13 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 31 NUMBER OF ELECTRONS = 17 CHARGE OF MOLECULE = 0 SPIN MULTIPLICITY = 2 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 9 NUMBER OF OCCUPIED ORBITALS (BETA ) = 8 TOTAL NUMBER OF ATOMS = 1 THE NUCLEAR REPULSION ENERGY IS .0000000000 THIS MOLECULE IS RECOGNIZED AS BEING LINEAR. $CONTRL OPTIONS --------------- SCFTYP=ROHF RUNTYP=ENERGY EXETYP=RUN MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE MULT = 2 ICHARG= 0 NZVAR = 0 COORD =UNIQUE ECP =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= 6000000 WORDS (ON EVERY NODE). DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE, MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 0 WORDS/PROCESSOR. TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 6000000 WORDS. TIMLIM= 600.00 MINUTES, OR .42 DAYS. PARALL= F BALTYP= NXTVAL KDIAG= 0 COREFL= F ---------------- 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 EXTRAPOLATION IN EFFECT SOSCF IN EFFECT ------------------------------- INTEGRAL TRANSFORMATION OPTIONS ------------------------------- NWORD = 0 CUTOFF = 1.0E-09 MPTRAN = 0 DIRTRF = F AOINTS =DUP ---------------------- INTEGRAL INPUT OPTIONS ---------------------- NOPK = 1 NORDER= 0 SCHWRZ= F ------------------------------------------ THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A = 31 ..... DONE SETTING UP THE RUN ..... STEP CPU TIME = .05 TOTAL CPU TIME = .0 ( .0 MIN) TOTAL WALL CLOCK TIME= .0 SECONDS, CPU UTILIZATION IS 100.00% ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .00 TOTAL CPU TIME = .0 ( .0 MIN) TOTAL WALL CLOCK TIME= .0 SECONDS, CPU UTILIZATION IS 100.00% ------------- GUESS OPTIONS ------------- GUESS =HUCKEL NORB = 0 NORDER= 0 MIX = F PRTMO = F PUNMO = F TOLZ = 1.0E-08 TOLE = 1.0E-05 SYMDEN= F PURIFY= F INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE. HUCKEL GUESS REQUIRES 8407 WORDS. SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. ALPHA SET(S). 9 ORBITALS ARE OCCUPIED ( 5 CORE ORBITALS). 6=A 7=A 8=A 9=A 10=A 11=A 12=A 13=A 14=A 15=A 16=A 17=A 18=A 19=A SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BETA SET(S). 8 ORBITALS ARE OCCUPIED ( 5 CORE ORBITALS). 6=A 7=A 8=A 9=A 10=A 11=A 12=A 13=A 14=A 15=A 16=A 17=A 18=A ...... END OF INITIAL ORBITAL SELECTION ...... STEP CPU TIME = .03 TOTAL CPU TIME = .1 ( .0 MIN) TOTAL WALL CLOCK TIME= .0 SECONDS, CPU UTILIZATION IS 100.00% ---------------------- 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 60787 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 = 22 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 56 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 121 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 232 II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 367 II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 730 II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC = 1429 II,JST,KST,LST = 11 1 1 1 NREC = 1 INTLOC = 2635 II,JST,KST,LST = 12 1 1 1 NREC = 1 INTLOC = 4582 II,JST,KST,LST = 13 1 1 1 NREC = 1 INTLOC = 8894 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 18820 2 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .28 TOTAL CPU TIME = .4 ( .0 MIN) TOTAL WALL CLOCK TIME= 2.0 SECONDS, CPU UTILIZATION IS 18.00% --------------------------- ROHF SCF CALCULATION --------------------------- NUCLEAR ENERGY = .0000000000 MAXIT = 30 NPUNCH= 2 MULT= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F SOSCF=T DENSITY MATRIX CONV= 1.00E-05 ROHF CANONICALIZATION PARAMETERS C-C O-O V-V ALPHA -.5000 .5000 1.5000 BETA 1.5000 .5000 -.5000 SOSCF WILL OPTIMIZE 206 ORBITAL ROTATION ANGLES. SOGTOL= 2.500E-01 MEMORY REQUIRED FOR UHF/ROHF STEP= 40320 WORDS. ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD 1 0 -459.1706862524 -459.1706862524 .226990503 .000000000 ---------------START SECOND ORDER SCF--------------- 2 1 -459.4730272522 -.3023409998 .028945143 .056937027 3 2 -459.4735978329 -.0005705807 .004345711 .002555703 4 3 -459.4736283790 -.0000305461 .000873458 .001496474 5 4 -459.4736287701 -.0000003911 .000220646 .000060492 6 5 -459.4736287854 -.0000000153 .000012142 .000039634 7 6 -459.4736287856 -.0000000002 .000001321 .000001298 8 7 -459.4736287856 .0000000000 .000000141 .000000192 ----------------- DENSITY CONVERGED ----------------- FINAL ROHF ENERGY IS -459.4736287856 AFTER 8 ITERATIONS -------------------- SPIN SZ = .500 S-SQUARED = .750 -------------------- ------------ EIGENVECTORS ------------ 1 2 3 4 5 -104.8748 -10.5979 -8.0674 -8.0674 -8.0295 A A A A A 1 CL 1 S .409248 -.121123 .000000 .000000 .000000 2 CL 1 S .656766 -.331484 .000000 .000000 .000000 3 CL 1 S .012835 .530164 .000000 .000000 .000000 4 CL 1 S -.002220 .582826 .000000 .000000 .000000 5 CL 1 S 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15 .1143 .1272 .1272 .5627 .6120 A A A A A 1 CL 1 S .000000 .000000 .000000 .000000 .000000 2 CL 1 S .000000 .000000 .000000 .000000 .000000 3 CL 1 S .000000 .000000 .000000 .000000 .000000 4 CL 1 S .000000 .000000 .000000 .000000 .000000 5 CL 1 S .000000 .000000 .000000 .000000 .000000 6 CL 1 S .000000 .000000 .000000 .000000 .000000 7 CL 1 X .000000 .018936 .080847 .000000 .022588 8 CL 1 Y .000000 .080847 -.018936 .000000 .164262 9 CL 1 Z .084166 .000000 .000000 .168030 .000000 10 CL 1 X .000000 .004462 .019049 .000000 .000421 11 CL 1 Y .000000 .019049 -.004462 .000000 .003059 12 CL 1 Z .019381 .000000 .000000 .005895 .000000 13 CL 1 X .000000 -.029021 -.123903 .000000 -.004021 14 CL 1 Y .000000 -.123903 .029021 .000000 -.029237 15 CL 1 Z -.127989 .000000 .000000 -.052393 .000000 16 CL 1 X .000000 .003197 .013651 .000000 -.181997 17 CL 1 Y .000000 .013651 -.003197 .000000 -1.323475 18 CL 1 Z -.012151 .000000 .000000 -1.284577 .000000 19 CL 1 X .000000 -.168284 -.718487 .000000 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END OF ROHF CALCULATION ...... STEP CPU TIME = .08 TOTAL CPU TIME = .4 ( .0 MIN) TOTAL WALL CLOCK TIME= 2.0 SECONDS, CPU UTILIZATION IS 22.00% ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -634.8374234462 TWO ELECTRON ENERGY = 175.3637946606 NUCLEAR REPULSION ENERGY = .0000000000 ------------------ TOTAL ENERGY = -459.4736287856 ELECTRON-ELECTRON POTENTIAL ENERGY = 175.3637946606 NUCLEUS-ELECTRON POTENTIAL ENERGY = -1094.2977881933 NUCLEUS-NUCLEUS POTENTIAL ENERGY = .0000000000 ------------------ TOTAL POTENTIAL ENERGY = -918.9339935327 TOTAL KINETIC ENERGY = 459.4603647471 VIRIAL RATIO (V/T) = 2.0000288687 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 2.000000 2.000000 2.000000 2.000000 2.000000 6 7 8 9 2.000000 2.000000 2.000000 1.000000 1 2.000000 2.000000 2.000000 1.000000 ATOMIC SPIN POPULATION (ALPHA MINUS BETA) ATOM MULL.POP. LOW.POP. 1 CL 1.000000 1.000000 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 CL 1 S .77243 .89738 2 CL 1 S 1.19328 1.08980 3 CL 1 S .94781 .94791 4 CL 1 S 1.02681 .97408 5 CL 1 S 1.07181 .52942 6 CL 1 S .99231 .58443 7 CL 1 X 2.14094 1.79938 8 CL 1 Y 2.14094 1.79938 9 CL 1 Z 2.10600 1.76708 10 CL 1 X -.15868 .10278 11 CL 1 Y -.15868 .10278 12 CL 1 Z -.13789 .06570 13 CL 1 X .44936 .57675 14 CL 1 Y .44936 .57675 15 CL 1 Z .25662 .41503 16 CL 1 X 1.05621 .93749 17 CL 1 Y 1.05621 .93749 18 CL 1 Z .55555 .48745 19 CL 1 X .49942 .50191 20 CL 1 Y .49942 .50191 21 CL 1 Z .21901 .23211 22 CL 1 S .01436 .14564 23 CL 1 X .01274 .08169 24 CL 1 Y .01274 .08169 25 CL 1 Z .00070 .03264 26 CL 1 XX -.00525 .27803 27 CL 1 YY -.00525 .27803 28 CL 1 ZZ -.00831 .27530 29 CL 1 XY .00000 .00000 30 CL 1 XZ .00000 .00000 31 CL 1 YZ .00000 .00000 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 1 17.0000000 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 CL 17.000000 .000000 17.000000 .000000 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD= .050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 CL 1.000 .000 1.000 ----------------------------------------- ATOMIC SPIN DENSITY AT THE NUCLEUS (A.U.) ----------------------------------------- SPIN DENS ALPHA DENS BETA DENS 1 CL 17.0 .0000000 1561.96995 1561.96995 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .000000 .000000 .000000 .00 (A.U.) DX DY DZ /D/ (DEBYE) .000000 .000000 .000000 .000000 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = .05 TOTAL CPU TIME = .5 ( .0 MIN) TOTAL WALL CLOCK TIME= 2.0 SECONDS, CPU UTILIZATION IS 24.50% 400000 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Fri Oct 21 13:00:02 2005 DDI: 920 bytes (0.0 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 0.359991 + 0.145191 = 0.505182 1: 0.002812 + 0.006786 = 0.009598 ---------------------------------------- ddikick.x: exited gracefully. unset echo ----- accounting info ----- Fri Oct 21 13:00:06 CDT 2005 Files used on the master node Jonathan-Gutows-Computer.local were: -rw-r--r-- 1 jonathan wheel 212 Oct 21 12:59 /Users/Shared/Cl_6-311++(2p,d).F05 -rw-r--r-- 1 jonathan wheel 360024 Oct 21 13:00 /Users/Shared/Cl_6-311++(2p,d).F08 -rw-r--r-- 1 jonathan wheel 1177920 Oct 21 13:00 /Users/Shared/Cl_6-311++(2p,d).F10 -rw-r--r-- 1 jonathan wheel 16450 Oct 21 13:00 /Users/Shared/Cl_6-311++(2p,d).dat .dat and .irc files copied to /Users/Shared/DATIRC 0.111u 0.208s 0:06.80 4.5% 0+0k 0+13io 0pf+0w