Distributed Data Interface kickoff program. Initiating 1 compute processes on 1 nodes to run the following command: /home/instructor/gamess/gamess.June2006R2.x /home/instructor/webmo/gutow/26/input ****************************************************** * GAMESS VERSION = 22 FEB 2006 (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) * ******************* PC-UNIX 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, 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, TAKESHI NAGATA, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON, MIKE PAK, JIM SHOEMAKER, LYUDMILA SLIPCHENKO, 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 Wed Jun 21 16:04:51 2006 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD> $CONTRL SCFTYP=UHF RUNTYP=ENERGY INPUT CARD> ICHARG=0 MULT=4 COORD=CART $END INPUT CARD> $BASIS GBASIS=N311 NGAUSS=6 NDFUNC=1 NPFUNC=1 DIFFSP=.TRUE. $END INPUT CARD> $DATA INPUT CARD>N INPUT CARD>C1 1 INPUT CARD>N 7 0.00000000 0.00000000 0.00000000 INPUT CARD> $END INPUT CARD> ..... DONE SETTING UP THE RUN ..... 1000000 WORDS OF MEMORY AVAILABLE BASIS OPTIONS ------------- GBASIS=N311 IGAUSS= 6 POLAR=POPN311 NDFUNC= 1 NFFUNC= 0 DIFFSP= T NPFUNC= 1 DIFFS= F RUN TITLE --------- N THE POINT GROUP OF THE MOLECULE IS C1 THE ORDER OF THE PRINCIPAL AXIS IS 1 THE MOMENTS OF INERTIA ARE (AMU-ANGSTROM**2) IXX= 0.000 IYY= 0.000 IZZ= 0.000 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z N 7.0 0.0000000000 0.0000000000 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ N 1 N 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) N 1 S 1 6293.4800000 0.001969788147 1 S 2 949.0440000 0.014961285923 1 S 3 218.7760000 0.073500530843 1 S 4 63.6916000 0.248936765774 1 S 5 18.8282000 0.602459433142 1 S 6 2.7202300 0.256201758938 2 L 7 30.6331000 0.111906079519 0.038311918640 2 L 8 7.0261400 0.921666654920 0.237403115502 2 L 9 2.1120500 -0.002569191826 0.817592397779 3 L 10 0.6840090 1.000000000000 1.000000000000 4 L 11 0.2008780 1.000000000000 1.000000000000 5 L 12 0.0639000 1.000000000000 1.000000000000 6 D 13 0.9130000 1.000000000000 TOTAL NUMBER OF BASIS SET SHELLS = 6 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 23 NUMBER OF ELECTRONS = 7 CHARGE OF MOLECULE = 0 SPIN MULTIPLICITY = 4 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 5 NUMBER OF OCCUPIED ORBITALS (BETA ) = 2 TOTAL NUMBER OF ATOMS = 1 THE NUCLEAR REPULSION ENERGY IS 0.0000000000 THIS MOLECULE IS RECOGNIZED AS BEING LINEAR. $CONTRL OPTIONS --------------- SCFTYP=UHF RUNTYP=ENERGY EXETYP=RUN MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE MULT = 4 ICHARG= 0 NZVAR = 0 COORD =CART 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= 1000000 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= 1000000 WORDS. TIMLIM= 525600.00 MINUTES, OR 365.00 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 DIIS IN EFFECT ORBITAL PRINTING OPTION: NPREO= 1 23 2 1 ------------------------------- 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= 1, ORDER= 1 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A = 23 ..... DONE SETTING UP THE RUN ..... STEP CPU TIME = 0.06 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 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 4891 WORDS. SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. ALPHA SET(S). 5 ORBITALS ARE OCCUPIED ( 1 CORE ORBITALS). 2=A 3=A 4=A 5=A 6=A 7=A 8=A 9=A 10=A 11=A 12=A 13=A 14=A 15=A SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BETA SET(S). 2 ORBITALS ARE OCCUPIED ( 1 CORE ORBITALS). 2=A 3=A 4=A 5=A 6=A 7=A 8=A 9=A 10=A 11=A 12=A ...... END OF INITIAL ORBITAL SELECTION ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 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 90417 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 = 34 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 214 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 776 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 2074 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 5928 1 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.36 TOTAL CPU TIME = 0.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.0 SECONDS, CPU UTILIZATION IS 22.00% --------------------------- UHF SCF CALCULATION --------------------------- NUCLEAR ENERGY = 0.0000000000 MAXIT = 30 NPUNCH= 2 MULT= 4 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=T SOSCF=F DENSITY MATRIX CONV= 1.00E-05 MEMORY REQUIRED FOR UHF/ROHF STEP= 36323 WORDS. ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR 1 0 -54.3488125928 -54.3488125928 0.151988414 0.951842744 * * * INITIATING DIIS PROCEDURE * * * 2 1 -54.3979779797 -0.0491653869 0.023251183 0.032214495 3 2 -54.3988860899 -0.0009081102 0.010667657 0.007295931 4 3 -54.3989686645 -0.0000825746 0.005166057 0.002495206 5 4 -54.3989799181 -0.0000112536 0.001077624 0.000519766 6 5 -54.3989804830 -0.0000005649 0.000235837 0.000118856 7 6 -54.3989805200 -0.0000000370 0.000012312 0.000010049 8 7 -54.3989805201 -0.0000000001 0.000000780 0.000000411 9 8 -54.3989805201 0.0000000000 0.000000029 0.000000029 ----------------- DENSITY CONVERGED ----------------- FINAL UHF ENERGY IS -54.3989805201 AFTER 9 ITERATIONS -------------------- SPIN SZ = 1.500 S-SQUARED = 3.758 -------------------- ----- ALPHA SET ----- ------------ EIGENVECTORS ------------ 1 2 3 4 5 -15.6726 -1.1637 -0.5715 -0.5715 -0.5715 A A A A A 1 N 1 S 0.556434 -0.130139 0.000000 0.000000 0.000000 2 N 1 S 0.467371 -0.217072 0.000000 0.000000 0.000000 3 N 1 X 0.000000 0.000000 -0.010940 0.232702 0.196562 4 N 1 Y 0.000000 0.000000 0.266546 0.102520 -0.106534 5 N 1 Z 0.000000 0.000000 0.147446 -0.168065 0.207172 6 N 1 S 0.010670 0.645923 0.000000 0.000000 0.000000 7 N 1 X 0.000000 0.000000 -0.017735 0.377231 0.318644 8 N 1 Y 0.000000 0.000000 0.432094 0.166195 -0.172702 9 N 1 Z 0.000000 0.000000 0.239023 -0.272448 0.335845 10 N 1 S 0.000933 0.474644 0.000000 0.000000 0.000000 11 N 1 X 0.000000 0.000000 -0.014164 0.301273 0.254483 12 N 1 Y 0.000000 0.000000 0.345089 0.132730 -0.137927 13 N 1 Z 0.000000 0.000000 0.190894 -0.217589 0.268221 14 N 1 S -0.000155 -0.014868 0.000000 0.000000 0.000000 15 N 1 X 0.000000 0.000000 -0.000846 0.018005 0.015208 16 N 1 Y 0.000000 0.000000 0.020623 0.007932 -0.008243 17 N 1 Z 0.000000 0.000000 0.011408 -0.013004 0.016029 18 N 1 XX -0.001713 0.004952 0.000000 0.000000 0.000000 19 N 1 YY -0.001713 0.004952 0.000000 0.000000 0.000000 20 N 1 ZZ -0.001713 0.004952 0.000000 0.000000 0.000000 21 N 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000 22 N 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 23 N 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 6 7 8 9 10 0.1359 0.1711 0.1711 0.1711 0.9138 A A A A A 1 N 1 S 0.033245 0.000000 0.000000 0.000000 0.000000 2 N 1 S 0.067404 0.000000 0.000000 0.000000 0.000000 3 N 1 X 0.000000 -0.051271 -0.059447 0.058480 -0.014953 4 N 1 Y 0.000000 0.049412 -0.076957 -0.034909 -0.227697 5 N 1 Z 0.000000 -0.067174 -0.011235 -0.070314 0.030878 6 N 1 S -0.113026 0.000000 0.000000 0.000000 0.000000 7 N 1 X 0.000000 -0.040094 -0.046488 0.045732 -0.057705 8 N 1 Y 0.000000 0.038640 -0.060181 -0.027299 -0.878693 9 N 1 Z 0.000000 -0.052530 -0.008786 -0.054985 0.119161 10 N 1 S -1.055993 0.000000 0.000000 0.000000 0.000000 11 N 1 X 0.000000 -0.256819 -0.297775 0.292932 0.107282 12 N 1 Y 0.000000 0.247507 -0.385484 -0.174863 1.633622 13 N 1 Z 0.000000 -0.336481 -0.056276 -0.352205 -0.221539 14 N 1 S 1.595251 0.000000 0.000000 0.000000 0.000000 15 N 1 X 0.000000 0.652754 0.756852 -0.744542 -0.047640 16 N 1 Y 0.000000 -0.629086 0.979781 0.444449 -0.725429 17 N 1 Z 0.000000 0.855230 0.143036 0.895197 0.098377 18 N 1 XX 0.039991 0.000000 0.000000 0.000000 0.000000 19 N 1 YY 0.039991 0.000000 0.000000 0.000000 0.000000 20 N 1 ZZ 0.039991 0.000000 0.000000 0.000000 0.000000 21 N 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000 22 N 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 23 N 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 11 12 13 14 15 0.9138 0.9138 0.9896 2.1509 2.1509 A A A A A 1 N 1 S 0.000000 0.000000 0.101882 0.000000 0.000000 2 N 1 S 0.000000 0.000000 0.129387 0.000000 0.000000 3 N 1 X -0.064700 -0.220484 0.000000 0.000000 0.000000 4 N 1 Y -0.025520 0.022931 0.000000 0.000000 0.000000 5 N 1 Z -0.219512 0.062321 0.000000 0.000000 0.000000 6 N 1 S 0.000000 0.000000 -1.473660 0.000000 0.000000 7 N 1 X -0.249682 -0.850858 0.000000 0.000000 0.000000 8 N 1 Y -0.098481 0.088491 0.000000 0.000000 0.000000 9 N 1 Z -0.847107 0.240499 0.000000 0.000000 0.000000 10 N 1 S 0.000000 0.000000 2.804497 0.000000 0.000000 11 N 1 X 0.464195 1.581873 0.000000 0.000000 0.000000 12 N 1 Y 0.183091 -0.164519 0.000000 0.000000 0.000000 13 N 1 Z 1.574900 -0.447125 0.000000 0.000000 0.000000 14 N 1 S 0.000000 0.000000 -1.131799 0.000000 0.000000 15 N 1 X -0.206131 -0.702449 0.000000 0.000000 0.000000 16 N 1 Y -0.081304 0.073057 0.000000 0.000000 0.000000 17 N 1 Z -0.699353 0.198551 0.000000 0.000000 0.000000 18 N 1 XX 0.000000 0.000000 -0.265328 0.926365 -0.178274 19 N 1 YY 0.000000 0.000000 -0.265328 -0.691141 -0.547791 20 N 1 ZZ 0.000000 0.000000 -0.265328 -0.235224 0.726065 21 N 1 XY 0.000000 0.000000 0.000000 -0.151170 -0.057595 22 N 1 XZ 0.000000 0.000000 0.000000 -0.053689 0.651072 23 N 1 YZ 0.000000 0.000000 0.000000 0.216392 -0.010143 16 17 18 19 20 2.1509 2.1509 2.1509 4.1389 4.1389 A A A A A 1 N 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 2 N 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 3 N 1 X 0.000000 0.000000 0.000000 -0.570769 -1.148610 4 N 1 Y 0.000000 0.000000 0.000000 -0.054490 0.272226 5 N 1 Z 0.000000 0.000000 0.000000 -1.168489 0.548364 6 N 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 7 N 1 X 0.000000 0.000000 0.000000 0.674489 1.357333 8 N 1 Y 0.000000 0.000000 0.000000 0.064392 -0.321694 9 N 1 Z 0.000000 0.000000 0.000000 1.380826 -0.648012 10 N 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 11 N 1 X 0.000000 0.000000 0.000000 -0.369313 -0.743200 12 N 1 Y 0.000000 0.000000 0.000000 -0.035258 0.176142 13 N 1 Z 0.000000 0.000000 0.000000 -0.756063 0.354815 14 N 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 15 N 1 X 0.000000 0.000000 0.000000 0.127067 0.255709 16 N 1 Y 0.000000 0.000000 0.000000 0.012131 -0.060604 17 N 1 Z 0.000000 0.000000 0.000000 0.260134 -0.122079 18 N 1 XX 0.180850 -0.251238 0.119323 0.000000 0.000000 19 N 1 YY 0.430360 0.052293 -0.185215 0.000000 0.000000 20 N 1 ZZ -0.611210 0.198945 0.065892 0.000000 0.000000 21 N 1 XY 0.103273 0.023790 0.981121 0.000000 0.000000 22 N 1 XZ 0.741275 -0.147493 -0.044502 0.000000 0.000000 23 N 1 YZ 0.213347 0.952571 -0.012808 0.000000 0.000000 21 22 23 4.1389 4.4718 40.4361 A A A 1 N 1 S 0.000000 -0.176550 -2.216641 2 N 1 S 0.000000 -0.649326 2.601890 3 N 1 X -0.221432 0.000000 0.000000 4 N 1 Y -1.271628 0.000000 0.000000 5 N 1 Z 0.167463 0.000000 0.000000 6 N 1 S 0.000000 2.231901 -1.025169 7 N 1 X 0.261671 0.000000 0.000000 8 N 1 Y 1.502707 0.000000 0.000000 9 N 1 Z -0.197894 0.000000 0.000000 10 N 1 S 0.000000 1.611615 -0.428673 11 N 1 X -0.143276 0.000000 0.000000 12 N 1 Y -0.822799 0.000000 0.000000 13 N 1 Z 0.108356 0.000000 0.000000 14 N 1 S 0.000000 -0.489161 0.134995 15 N 1 X 0.049296 0.000000 0.000000 16 N 1 Y 0.283096 0.000000 0.000000 17 N 1 Z -0.037281 0.000000 0.000000 18 N 1 XX 0.000000 -1.480102 0.524030 19 N 1 YY 0.000000 -1.480102 0.524030 20 N 1 ZZ 0.000000 -1.480102 0.524030 21 N 1 XY 0.000000 0.000000 0.000000 22 N 1 XZ 0.000000 0.000000 0.000000 23 N 1 YZ 0.000000 0.000000 0.000000 ----- BETA SET ----- ------------ EIGENVECTORS ------------ 1 2 3 4 5 -15.5829 -0.7271 0.0882 0.0882 0.0882 A A A A A 1 N 1 S 0.559201 -0.118202 0.000000 0.000000 0.000000 2 N 1 S 0.469493 -0.197576 0.000000 0.000000 0.000000 3 N 1 X 0.000000 0.000000 -0.047761 -0.025273 0.113116 4 N 1 Y 0.000000 0.000000 -0.053033 0.113551 0.002978 5 N 1 Z 0.000000 0.000000 0.103061 0.046718 0.053953 6 N 1 S -0.002623 0.543485 0.000000 0.000000 0.000000 7 N 1 X 0.000000 0.000000 -0.084871 -0.044910 0.201006 8 N 1 Y 0.000000 0.000000 -0.094238 0.201778 0.005292 9 N 1 Z 0.000000 0.000000 0.183138 0.083018 0.095874 10 N 1 S -0.000521 0.547764 0.000000 0.000000 0.000000 11 N 1 X 0.000000 0.000000 -0.050653 -0.026803 0.119966 12 N 1 Y 0.000000 0.000000 -0.056244 0.120427 0.003158 13 N 1 Z 0.000000 0.000000 0.109302 0.049548 0.057221 14 N 1 S 0.000150 0.034278 0.000000 0.000000 0.000000 15 N 1 X 0.000000 0.000000 -0.296321 -0.156799 0.701800 16 N 1 Y 0.000000 0.000000 -0.329027 0.704496 0.018477 17 N 1 Z 0.000000 0.000000 0.639414 0.289852 0.334740 18 N 1 XX 0.001302 0.000091 0.000000 0.000000 0.000000 19 N 1 YY 0.001302 0.000091 0.000000 0.000000 0.000000 20 N 1 ZZ 0.001302 0.000091 0.000000 0.000000 0.000000 21 N 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000 22 N 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 23 N 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 6 7 8 9 10 0.1587 0.2734 0.2734 0.2734 1.0760 A A A A A 1 N 1 S 0.035623 0.000000 0.000000 0.000000 0.000000 2 N 1 S 0.072074 0.000000 0.000000 0.000000 0.000000 3 N 1 X 0.000000 -0.162814 0.131071 0.021908 -0.013209 4 N 1 Y 0.000000 -0.041151 -0.016785 -0.205409 -0.237428 5 N 1 Z 0.000000 -0.126357 -0.163422 0.038668 0.109112 6 N 1 S -0.076621 0.000000 0.000000 0.000000 0.000000 7 N 1 X 0.000000 -0.163967 0.131999 0.022063 -0.051428 8 N 1 Y 0.000000 -0.041443 -0.016904 -0.206864 -0.924396 9 N 1 Z 0.000000 -0.127252 -0.164579 0.038942 0.424815 10 N 1 S -1.211999 0.000000 0.000000 0.000000 0.000000 11 N 1 X 0.000000 -0.728474 0.586446 0.098021 0.076145 12 N 1 Y 0.000000 -0.184123 -0.075100 -0.919054 1.368685 13 N 1 Z 0.000000 -0.565355 -0.731193 0.173012 -0.628993 14 N 1 S 1.643264 0.000000 0.000000 0.000000 0.000000 15 N 1 X 0.000000 0.811055 -0.652927 -0.109133 -0.031828 16 N 1 Y 0.000000 0.204995 0.083613 1.023240 -0.572096 17 N 1 Z 0.000000 0.629444 0.814082 -0.192624 0.262912 18 N 1 XX 0.046836 0.000000 0.000000 0.000000 0.000000 19 N 1 YY 0.046836 0.000000 0.000000 0.000000 0.000000 20 N 1 ZZ 0.046836 0.000000 0.000000 0.000000 0.000000 21 N 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000 22 N 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 23 N 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 11 12 13 14 15 1.0760 1.0760 1.0852 2.3757 2.3757 A A A A A 1 N 1 S 0.000000 0.000000 0.106569 0.000000 0.000000 2 N 1 S 0.000000 0.000000 0.131227 0.000000 0.000000 3 N 1 X -0.261258 0.004678 0.000000 0.000000 0.000000 4 N 1 Y 0.010044 -0.109449 0.000000 0.000000 0.000000 5 N 1 Z -0.009771 -0.237594 0.000000 0.000000 0.000000 6 N 1 S 0.000000 0.000000 -1.472696 0.000000 0.000000 7 N 1 X -1.017174 0.018215 0.000000 0.000000 0.000000 8 N 1 Y 0.039106 -0.426126 0.000000 0.000000 0.000000 9 N 1 Z -0.038043 -0.925043 0.000000 0.000000 0.000000 10 N 1 S 0.000000 0.000000 2.750932 0.000000 0.000000 11 N 1 X 1.506055 -0.026969 0.000000 0.000000 0.000000 12 N 1 Y -0.057901 0.630934 0.000000 0.000000 0.000000 13 N 1 Z 0.056328 1.369643 0.000000 0.000000 0.000000 14 N 1 S 0.000000 0.000000 -1.066290 0.000000 0.000000 15 N 1 X -0.629515 0.011273 0.000000 0.000000 0.000000 16 N 1 Y 0.024202 -0.263724 0.000000 0.000000 0.000000 17 N 1 Z -0.023544 -0.572496 0.000000 0.000000 0.000000 18 N 1 XX 0.000000 0.000000 -0.289210 0.023652 0.939567 19 N 1 YY 0.000000 0.000000 -0.289210 0.015848 -0.454108 20 N 1 ZZ 0.000000 0.000000 -0.289210 -0.039500 -0.485459 21 N 1 XY 0.000000 0.000000 0.000000 -0.186993 0.175041 22 N 1 XZ 0.000000 0.000000 0.000000 0.031070 -0.293037 23 N 1 YZ 0.000000 0.000000 0.000000 0.981064 0.019403 16 17 18 19 20 2.3757 2.3757 2.3757 4.2873 4.2873 A A A A A 1 N 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 2 N 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 3 N 1 X 0.000000 0.000000 0.000000 -0.924280 -0.378901 4 N 1 Y 0.000000 0.000000 0.000000 0.487526 -1.217968 5 N 1 Z 0.000000 0.000000 0.000000 0.793295 0.307049 6 N 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 7 N 1 X 0.000000 0.000000 0.000000 1.062211 0.435445 8 N 1 Y 0.000000 0.000000 0.000000 -0.560279 1.399727 9 N 1 Z 0.000000 0.000000 0.000000 -0.911679 -0.352870 10 N 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 11 N 1 X 0.000000 0.000000 0.000000 -0.571522 -0.234291 12 N 1 Y 0.000000 0.000000 0.000000 0.301458 -0.753122 13 N 1 Z 0.000000 0.000000 0.000000 0.490528 0.189861 14 N 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 15 N 1 X 0.000000 0.000000 0.000000 0.196237 0.080446 16 N 1 Y 0.000000 0.000000 0.000000 -0.103508 0.258591 17 N 1 Z 0.000000 0.000000 0.000000 -0.168427 -0.065191 18 N 1 XX -0.113561 -0.045518 0.318883 0.000000 0.000000 19 N 1 YY 0.420821 -0.761797 -0.190026 0.000000 0.000000 20 N 1 ZZ -0.307259 0.807315 -0.128857 0.000000 0.000000 21 N 1 XY 0.867392 0.404649 -0.135219 0.000000 0.000000 22 N 1 XZ 0.189798 0.046845 0.935386 0.000000 0.000000 23 N 1 YZ 0.148362 0.106249 -0.061934 0.000000 0.000000 21 22 23 4.2873 4.5875 40.4808 A A A 1 N 1 S 0.000000 -0.177206 -2.216304 2 N 1 S 0.000000 -0.652194 2.602127 3 N 1 X -0.850548 0.000000 0.000000 4 N 1 Y 0.012791 0.000000 0.000000 5 N 1 Z -0.998847 0.000000 0.000000 6 N 1 S 0.000000 2.261139 -1.025327 7 N 1 X 0.977476 0.000000 0.000000 8 N 1 Y -0.014700 0.000000 0.000000 9 N 1 Z 1.147906 0.000000 0.000000 10 N 1 S 0.000000 1.570646 -0.427934 11 N 1 X -0.525930 0.000000 0.000000 12 N 1 Y 0.007909 0.000000 0.000000 13 N 1 Z -0.617630 0.000000 0.000000 14 N 1 S 0.000000 -0.476333 0.134750 15 N 1 X 0.180583 0.000000 0.000000 16 N 1 Y -0.002716 0.000000 0.000000 17 N 1 Z 0.212069 0.000000 0.000000 18 N 1 XX 0.000000 -1.475556 0.523672 19 N 1 YY 0.000000 -1.475556 0.523672 20 N 1 ZZ 0.000000 -1.475556 0.523672 21 N 1 XY 0.000000 0.000000 0.000000 22 N 1 XZ 0.000000 0.000000 0.000000 23 N 1 YZ 0.000000 0.000000 0.000000 ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.10 TOTAL CPU TIME = 0.5 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.0 SECONDS, CPU UTILIZATION IS 27.00% ---------------------------------------------------------------- PROPERTY VALUES FOR THE UHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -73.9372623875 TWO ELECTRON ENERGY = 19.5382818675 NUCLEAR REPULSION ENERGY = 0.0000000000 ------------------ TOTAL ENERGY = -54.3989805201 ELECTRON-ELECTRON POTENTIAL ENERGY = 19.5382818675 NUCLEUS-ELECTRON POTENTIAL ENERGY = -128.3285293230 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 0.0000000000 ------------------ TOTAL POTENTIAL ENERGY = -108.7902474555 TOTAL KINETIC ENERGY = 54.3912669354 VIRIAL RATIO (V/T) = 2.0001418166 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL ALPHA ORBITALS 1 2 3 4 5 1.000000 1.000000 1.000000 1.000000 1.000000 1 1.000000 1.000000 1.000000 1.000000 1.000000 MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL BETA ORBITALS 1 2 1.000000 1.000000 1 1.000000 1.000000 ATOMIC SPIN POPULATION (ALPHA MINUS BETA) ATOM MULL.POP. LOW.POP. 1 N 3.000000 3.000000 ********* ALL ELECTRONS ******** ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 N 1 S 1.09573 1.04317 2 N 1 S 0.89869 0.92307 3 N 1 X 0.21193 0.22171 4 N 1 Y 0.21193 0.22171 5 N 1 Z 0.21193 0.22171 6 N 1 S 1.03648 0.63917 7 N 1 X 0.46553 0.45186 8 N 1 Y 0.46553 0.45186 9 N 1 Z 0.46553 0.45186 10 N 1 S 0.94463 0.55467 11 N 1 X 0.31254 0.28716 12 N 1 Y 0.31254 0.28716 13 N 1 Z 0.31254 0.28716 14 N 1 S 0.01394 0.16352 15 N 1 X 0.01000 0.03928 16 N 1 Y 0.01000 0.03928 17 N 1 Z 0.01000 0.03928 18 N 1 XX 0.00351 0.22547 19 N 1 YY 0.00351 0.22547 20 N 1 ZZ 0.00351 0.22547 21 N 1 XY 0.00000 0.00000 22 N 1 XZ 0.00000 0.00000 23 N 1 YZ 0.00000 0.00000 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 1 7.0000000 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 N 7.000000 0.000000 7.000000 0.000000 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 N 3.016 0.000 3.016 ----------------------------------------- ATOMIC SPIN DENSITY AT THE NUCLEUS (A.U.) ----------------------------------------- SPIN DENS ALPHA DENS BETA DENS 1 N 7.0 0.1166129 97.86981 97.75320 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 0.000000 0.000000 0.000000 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.03 TOTAL CPU TIME = 0.6 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.0 SECONDS, CPU UTILIZATION IS 28.50% 440000 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Wed Jun 21 16:04:52 2006 DDI: 920 bytes (0.0 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 0.500000 + 0.084000 = 0.584000 ---------------------------------------- ddikick.x: exited gracefully.