----- GAMESS execution script 'rungms' ----- This job is running on host gsk-HP-EliteBook-840-G1 under operating system Linux at Tuesday 04 August 2020 03:07:01 AM IST Available scratch disk space (Kbyte units) at beginning of the job is Filesystem 1K-blocks Used Available Use% Mounted on /dev/sda6 180339372 112255648 58853340 66% / GAMESS temporary binary files will be written to ./ GAMESS supplementary output files will be written to ./ Copying input file ./FE_small_opt.inp to your run's scratch directory... cp ./FE_small_opt.inp .//FE_small_opt.F05 unset echo Assuming a single but multicore node. /home/gsk/Programs/GAMESS/ddikick.x /home/gsk/Programs/GAMESS/gamess.00.x FE_small_opt -ddi 1 4 gsk-HP-EliteBook-840-G1:cpus=4 -scr ./ Distributed Data Interface kickoff program. Initiating 4 compute processes on 1 nodes to run the following command: /home/gsk/Programs/GAMESS/gamess.00.x FE_small_opt ******************************************************* * * * GAMESS VERSION = 30 JUN 2020 (R1) * * * * doi.org/10.1063/5.0005188 * * * **************** 64 BIT LINUX VERSION ***************** GAMESS HAS BEEN MADE POSSIBLE WITH IMPORTANT CONTRIBUTIONS FROM THE FOLLOWING INDIVIDUALS (IN ALPHABETICAL ORDER): IVANA ADAMOVIC, CHRISTINE AIKENS, TOMOKO AKAMA, YURI ALEXEEV, YURIKO AOKI, POOJA ARORA, TOSHIO ASADA, ANDREY ASADCHEV, KIM K. BALDRIDGE, PRADIPTA BANDYOPADHYAY, MARIA BARYSZ, ROB BELL, JONATHAN BENTZ, COLLEEN BERTONI, JERRY A. BOATZ, BRETT BODE, KURT BRORSEN, KURT R. BRORSEN, LAIMUTIS BYTAUTAS, CALEB CARLIN, LAURA CARRINGTON, GALINA CHABAN, BENOIT CHAMPAGNE, WEI CHEN, MAHITO CHIBA, DAN CHIPMAN, CHEOL HO CHOI, TANNER CULPITT, PAUL DAY, ALBERT DEFUSCO, NUWAN DESILVA, J. EMILIANO DEUSTUA, TIM DUDLEY, MICHEL DUPUIS, STEVEN T. ELBERT, DMITRI FEDOROV, ALEX FINDLATER, GRAHAM FLETCHER, MARK FREITAG, CHRISTIAN FRIEDL, DAVID GARMER, IGOR S. GERASIMOV, KURT GLAESEMANN, MARK S. GORDON, JEFFREY GOUR, FENG LONG GU, EMILIE B. GUIDEZ, ANASTASIA GUNINA, SHARON HAMMES-SCHIFFER, MASATAKE HARUTA, KIMIHIKO HIRAO, YASUHIRO IKABATA, TZVETELIN IORDANOV, STEPHAN IRLE, KAZUYA ISHIMURA, JOE IVANIC, FRANK JENSEN, JAN H. JENSEN, VISVALDAS KAIRYS, MUNEAKI KAMIYA, MICHIO KATOUDA, NAOAKI KAWAKAMI, DAN KEMP, BERNARD KIRTMAN, KAZUO KITAURA, MARIUSZ KLOBUKOWSKI, MASATO KOBAYASHI, PRAKASHAN KORAMBATH, JACEK KORCHOWIEC, SHIRO KOSEKI, KAROL KOWALSKI, JIMMY KROMANN, STANISLAW KUCHARSKI, HENRY KURTZ, SAROM SOK LEANG, HUI LI, SHUHUA LI, WEI LI, JESSE LUTZ, ALEKSANDR O. LYKHIN, MARCIN MAKOWSKI, JOANI MATO, NIKITA MATSUNAGA, BENEDETTA MENNUCCI, GRANT MERRILL, NORIYUKI MINEZAWA, VLADIMIR MIRONOV, EISAKU MIYOSHI, JOHN A. MONTGOMERY JR., HIROTOSHI MORI, JONATHAN MULLIN, MONIKA MUSIAL, SHIGERU NAGASE, TAKESHI NAGATA, HIROMI NAKAI, TAKAHITO NAKAJIMA, YUYA NAKAJIMA, HARUYUKI NAKANO, HIROYA NAKATA, SEAN NEDD, HEATHER NETZLOFF, KIET A. NGUYEN, YOSHIO NISHIMOTO, BOSILJKA NJEGIC, RYAN OLSON, MIKE PAK, ROBERTO PEVERATI, BUU PHAM, PIOTR PIECUCH, ANNA POMOGAEVA, DAVID POOLE, SPENCER PRUITT, OLIVIER QUINET, LUKE ROSKOP, KLAUS RUEDENBERG, ANDREW SAND, TOSAPORN SATTASATHUCHANA, NOZOMI SAWADA, MICHAEL W. SCHMIDT, PATRICK E. SCHNEIDER, JUNJI SEINO, PRACHI SHARMA, JUN SHEN, JIM SHOEMAKER, YINAN SHU, DEJUN SI, JONATHAN SKONE, LYUDMILA SLIPCHENKO, TONY SMITH, JIE SONG, MARK SPACKMAN, CASPER STEINMANN, WALT STEVENS, PEIFENG SU, SHUJUN SU, CHET SWALINA, TETSUYA TAKETSUGU, ZHEN TAO, NANDUN THELLAMUREGE SEIKEN TOKURA, JACOPO TOMASI, TSUGUKI TOUMA, TAKAO TSUNEDA, HIROAKI UMEDA, JORGE LUIS GALVEZ VALLEJO, YALI WANG, SIMON WEBB, AARON WEST, THERESA L. WINDUS, MARTA WLOCH, PENG XU, KIYOSHI YAGI, SUSUMU YANAGISAWA, YANG YANG, SOOHAENG YOO, TAKESHI YOSHIKAWA, FEDERICO ZAHARIEV, TOBY ZENG WHO ARE SUPPORTED BY THEIR INSTITUTION/UNIVERSITY/COMPANY/GROUP (IN ALPHABETICAL ORDER): EP ANALYTICS, FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX, INSTITUTE FOR MOLECULAR SCIENCE, IOWA STATE UNIVERSITY, JACKSON STATE UNIVERSITY, JOHANNES KEPLER UNIVERSITY LINZ, KYUSHU UNIVERSITY, MICHIGAN STATE UNIVERSITY, MIE UNIVERSITY, MOSCOW STATE UNIVERSITY, N. COPERNICUS UNIVERSITY, NAGOYA UNIVERSITY, NANJING UNIVERSITY, NAT. INST. OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY, NATIONAL INST. OF STANDARDS AND TECHNOLOGY, NESMEYANOV INSTITUTE OF ORGANOELEMENT COMPOUNDS OF RUSSIAN ACADEMY OF SCIENCES, OSAKA PREFECTURE UNIVERSITY, PENNSYLVANIA STATE UNIVERSITY, TOKYO INSTITUTE OF TECHNOLOGY, UNIVERSITY OF AARHUS, UNIVERSITY OF ALBERTA, UNIVERSITY OF CALIFORNIA AT SANTA BARBARA, UNIVERSITY OF COPENHAGEN, UNIVERSITY OF IOWA, UNIVERSITY OF MEMPHIS, UNIVERSITY OF MINNESOTA, UNIVERSITY OF NEBRASKA, UNIVERSITY OF NEW ENGLAND, UNIVERSITY OF NOTRE DAME, UNIVERSITY OF PISA, UNIVERSITY OF SILESIA, UNIVERSITY OF TOKYO, UNIVERSITY OF ZURICH, WASEDA UNIVERSITY, YALE UNIVERSITY GAMESS SOFTWARE MANAGEMENT TEAM FOR THIS RELEASE: MARK S. GORDON (TEAM LEAD), BRETT BODE (SENIOR ADVISOR), GIUSEPPE BARCA, COLLEEN BERTONI, KRISTOPHER KEIPERT (ADVISOR), SAROM S. LEANG (DEVELOPMENT LEAD), BUU PHAM, JORGE LUIS GALVEZ VALLEJO (WEBSITE ADMINISTRATOR), PENG XU PARALLEL VERSION RUNNING ON 4 PROCESSORS IN 1 NODES. EXECUTION OF GAMESS BEGUN Tue Aug 4 03:07:01 2020 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD> $SYSTEM MEMDDI=400 MWORDS=200 $END INPUT CARD> $CONTRL DFTTYP=B3LYP RUNTYP=OPTIMIZE ICHARG=1 MULT=1 $END INPUT CARD> $STATPT NSTEP=1000 $END INPUT CARD> $BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END INPUT CARD> $DATA INPUT CARD>Cluster/6-31G INPUT CARD>C1 INPUT CARD>H 1.0 43.192 7.806 -5.999 INPUT CARD>C 6.0 44.217 8.169 -6.074 INPUT CARD>H 1.0 44.175 9.252 -5.960 INPUT CARD>C 6.0 44.979 7.714 -4.836 INPUT CARD>H 1.0 45.258 6.669 -4.972 INPUT CARD>H 1.0 44.386 7.891 -3.939 INPUT CARD>C 6.0 46.205 8.592 -4.616 INPUT CARD>O 8.0 46.087 9.835 -4.615 INPUT CARD>O 8.0 47.288 8.033 -4.330 INPUT CARD>H 1.0 44.701 8.001 -7.036 INPUT CARD>Fe 26.0 44.993 8.870 -2.314 INPUT CARD> $END 200000000 WORDS OF MEMORY AVAILABLE BASIS OPTIONS ------------- GBASIS=N31 IGAUSS= 6 POLAR=POPN31 NDFUNC= 1 NFFUNC= 0 DIFFSP= F NPFUNC= 0 DIFFS= F BASNAM= RUN TITLE --------- Cluster/6-31G THE POINT GROUP OF THE MOLECULE IS C1 THE ORDER OF THE PRINCIPAL AXIS IS 0 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z H 1.0 81.6210448617 14.7512010602 -11.3364662003 C 6.0 83.5580139991 15.4371715937 -11.4781956494 H 1.0 83.4786455076 17.4837448384 -11.2627668868 C 6.0 84.9979852017 14.5773462693 -9.1387148766 H 1.0 85.5252187523 12.6025826121 -9.3957176110 H 1.0 83.8773776910 14.9118277691 -7.4436306656 C 6.0 87.3147892627 16.2365256865 -8.7229751593 O 8.0 87.0918015961 18.5854550892 -8.7210854333 O 8.0 89.3613625074 15.1801688594 -8.1825135268 H 1.0 84.4726413772 15.1196976278 -13.2961120496 FE 26.0 85.0244413656 16.7618695111 -4.3728259356 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 H 2 C 3 H 4 C 5 H 1 H 0.0000000 1.0899628 * 1.7489214 * 2.1341045 * 2.5721302 * 2 C 1.0899628 * 0.0000000 1.0897931 * 1.5232574 * 2.1326240 * 3 H 1.7489214 * 1.0897931 * 0.0000000 2.0676644 * 2.9700037 * 4 C 2.1341045 * 1.5232574 * 2.0676644 * 0.0000000 1.0901202 * 5 H 2.5721302 * 2.1326240 * 2.9700037 * 1.0901202 * 0.0000000 6 H 2.3825325 * 2.1596458 * 2.4456662 * 1.0897647 * 1.8222944 * 7 C 3.4071475 2.5013670 * 2.5224663 * 1.5239291 * 2.1728953 * 8 O 3.7964881 2.8984715 * 2.4092858 * 2.4031533 * 3.2921491 9 O 4.4288041 3.5342712 3.7193588 2.3852207 * 2.5285490 * 10 H 1.8413243 * 1.0899193 * 1.7318929 * 2.2359904 * 2.5188428 * 11 FE 4.2373249 3.9027141 3.7561102 2.7743497 * 3.4611544 6 H 7 C 8 O 9 O 10 H 1 H 2.3825325 * 3.4071475 3.7964881 4.4288041 1.8413243 * 2 C 2.1596458 * 2.5013670 * 2.8984715 * 3.5342712 1.0899193 * 3 H 2.4456662 * 2.5224663 * 2.4092858 * 3.7193588 1.7318929 * 4 C 1.0897647 * 1.5239291 * 2.4031533 * 2.3852207 * 2.2359904 * 5 H 1.8222944 * 2.1728953 * 3.2921491 2.5285490 * 2.5188428 * 6 H 0.0000000 2.0636112 * 2.6701148 * 2.9316632 * 3.1149212 7 C 2.0636112 * 0.0000000 1.2485888 * 1.2518650 * 2.9099308 * 8 O 2.6701148 * 1.2485888 * 0.0000000 2.1842230 * 3.3385316 9 O 2.9316632 * 1.2518650 * 2.1842230 * 0.0000000 3.7437987 10 H 3.1149212 2.9099308 * 3.3385316 3.7437987 0.0000000 11 FE 1.9918622 * 2.6163776 * 2.7244563 * 3.1673096 4.8101673 11 FE 1 H 4.2373249 2 C 3.9027141 3 H 3.7561102 4 C 2.7743497 * 5 H 3.4611544 6 H 1.9918622 * 7 C 2.6163776 * 8 O 2.7244563 * 9 O 3.1673096 10 H 4.8101673 11 FE 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 C 3 S 5 3047.5248800 0.001834737132 3 S 6 457.3695180 0.014037322813 3 S 7 103.9486850 0.068842622264 3 S 8 29.2101553 0.232184443216 3 S 9 9.2866630 0.467941348435 3 S 10 3.1639270 0.362311985337 4 L 11 7.8682723 -0.119332419775 0.068999066591 4 L 12 1.8812885 -0.160854151696 0.316423960957 4 L 13 0.5442493 1.143456437840 0.744308290898 5 L 14 0.1687145 1.000000000000 1.000000000000 6 D 15 0.8000000 1.000000000000 H 7 S 16 18.7311370 0.033494604338 7 S 17 2.8253944 0.234726953484 7 S 18 0.6401217 0.813757326146 8 S 19 0.1612778 1.000000000000 C 9 S 20 3047.5248800 0.001834737132 9 S 21 457.3695180 0.014037322813 9 S 22 103.9486850 0.068842622264 9 S 23 29.2101553 0.232184443216 9 S 24 9.2866630 0.467941348435 9 S 25 3.1639270 0.362311985337 10 L 26 7.8682723 -0.119332419775 0.068999066591 10 L 27 1.8812885 -0.160854151696 0.316423960957 10 L 28 0.5442493 1.143456437840 0.744308290898 11 L 29 0.1687145 1.000000000000 1.000000000000 12 D 30 0.8000000 1.000000000000 H 13 S 31 18.7311370 0.033494604338 13 S 32 2.8253944 0.234726953484 13 S 33 0.6401217 0.813757326146 14 S 34 0.1612778 1.000000000000 H 15 S 35 18.7311370 0.033494604338 15 S 36 2.8253944 0.234726953484 15 S 37 0.6401217 0.813757326146 16 S 38 0.1612778 1.000000000000 C 17 S 39 3047.5248800 0.001834737132 17 S 40 457.3695180 0.014037322813 17 S 41 103.9486850 0.068842622264 17 S 42 29.2101553 0.232184443216 17 S 43 9.2866630 0.467941348435 17 S 44 3.1639270 0.362311985337 18 L 45 7.8682723 -0.119332419775 0.068999066591 18 L 46 1.8812885 -0.160854151696 0.316423960957 18 L 47 0.5442493 1.143456437840 0.744308290898 19 L 48 0.1687145 1.000000000000 1.000000000000 20 D 49 0.8000000 1.000000000000 O 21 S 50 5484.6716600 0.001831074430 21 S 51 825.2349460 0.013950172200 21 S 52 188.0469580 0.068445078098 21 S 53 52.9645000 0.232714335992 21 S 54 16.8975704 0.470192897984 21 S 55 5.7996353 0.358520852987 22 L 56 15.5396162 -0.110777549525 0.070874268231 22 L 57 3.5999336 -0.148026262701 0.339752839147 22 L 58 1.0137618 1.130767015354 0.727158577316 23 L 59 0.2700058 1.000000000000 1.000000000000 24 D 60 0.8000000 1.000000000000 O 25 S 61 5484.6716600 0.001831074430 25 S 62 825.2349460 0.013950172200 25 S 63 188.0469580 0.068445078098 25 S 64 52.9645000 0.232714335992 25 S 65 16.8975704 0.470192897984 25 S 66 5.7996353 0.358520852987 26 L 67 15.5396162 -0.110777549525 0.070874268231 26 L 68 3.5999336 -0.148026262701 0.339752839147 26 L 69 1.0137618 1.130767015354 0.727158577316 27 L 70 0.2700058 1.000000000000 1.000000000000 28 D 71 0.8000000 1.000000000000 H 29 S 72 18.7311370 0.033494604338 29 S 73 2.8253944 0.234726953484 29 S 74 0.6401217 0.813757326146 30 S 75 0.1612778 1.000000000000 FE 31 S 76 61132.6200000 0.001766110976 31 S 77 9179.3420000 0.013530379817 31 S 78 2090.8570000 0.066731279100 31 S 79 589.2479000 0.231482296878 31 S 80 188.7543000 0.479705793529 31 S 81 64.4462900 0.350197595276 32 L 82 1259.9800000 0.002438014027 0.004028018665 32 L 83 299.8761000 0.032240480355 0.031446467388 32 L 84 96.8491700 0.126572401393 0.136831688634 32 L 85 36.3102000 -0.031399020346 0.348723571033 32 L 86 14.7299600 -0.620759306834 0.461793061641 32 L 87 6.0660750 -0.450291404957 0.204305783029 33 L 88 50.4348500 -0.003873255984 -0.007017127880 33 L 89 16.8392900 0.071965979707 -0.028776599510 33 L 90 7.1920860 0.255659098960 0.061813828947 33 L 91 3.0534200 -0.288283698827 0.395494593264 33 L 92 1.2736430 -0.734282197012 0.498905891503 33 L 93 0.5040910 -0.204935299166 0.179125096949 34 L 94 1.9503160 0.056948690305 -0.459379616350 34 L 95 0.7367210 0.288291501545 0.285213910151 34 L 96 0.1141770 -1.138159006098 0.907648532304 35 L 97 0.0411480 1.000000000000 1.000000000000 36 D 98 23.1499400 0.088769354792 36 D 99 6.1223680 0.389631921035 36 D 100 1.8466010 0.701481637871 37 D 101 0.5043610 1.000000000000 38 F 102 0.8000000 1.000000000000 TOTAL NUMBER OF BASIS SET SHELLS = 38 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 124 NUMBER OF ELECTRONS = 64 CHARGE OF MOLECULE = 1 SPIN MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 32 NUMBER OF OCCUPIED ORBITALS (BETA ) = 32 TOTAL NUMBER OF ATOMS = 11 THE NUCLEAR REPULSION ENERGY IS 348.1881125899 SELECTED MURRAY-HANDY-LAMING RADIAL GRID LEGACY BECKE'S FUZZY CELL METHOD SELECTED ORIGINAL BECKE'S PARTITION FUNCTION LEBEDEV GRID-BASED DFT OPTIONS ------------------------------ DFTTYP=B3LYP NRAD = 96 NLEB = 302 NRAD0 = 24 NLEB0 = 110 SWOFF = 5.00E-03 (PURE SCF -> DFT) SWITCH= 3.00E-04 (COARSE -> TIGHT GRID) THRESH= 0.00E+00 GTHRE= 1.00E+00 GRIMME'S EMPIRICAL DISPERSION CORRECTION= F $CONTRL OPTIONS --------------- SCFTYP=RHF RUNTYP=OPTIMIZE EXETYP=RUN MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE DFTTYP=B3LYP TDDFT =NONE MULT = 1 ICHARG= 1 NZVAR = 0 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= 200000000 WORDS (ON EVERY NODE). DISTRIBUTED MEMDDI= 400 MILLION WORDS IN AGGREGATE, MEMDDI DISTRIBUTED OVER 4 PROCESSORS IS 100000000 WORDS/PROCESSOR. TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 300000000 WORDS. TIMLIM= 525600.00 MINUTES, OR 365.0 DAYS. PARALL= T BALTYP= DLB KDIAG= 0 COREFL= F MXSEQ2= 300 MXSEQ3= 150 mem10= 0 mem22= 0 Using Gaussians for PCM contribution to MEP, params: 0.10000E+01 0.10000E-07 ---------------- 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= 1 124 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= T ------------------------------------------ THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A = 124 ..... DONE SETTING UP THE RUN ..... CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 0.00% ----------------------------- STATIONARY POINT LOCATION RUN ----------------------------- OBTAINING INITIAL HESSIAN, HESS=GUESS CARTESIAN COORDINATE OPTIMIZATION USING BADGER'S RULE FORCE CONSTANT GUESS PARAMETERS CONTROLLING GEOMETRY SEARCH ARE METHOD =QA UPHESS =BFGS NNEG = 0 NFRZ = 0 NSTEP = 1000 IFOLOW = 1 HESS =GUESS RESTAR = F IHREP = 0 HSSEND = F NPRT = 0 NPUN = 0 OPTTOL = 1.000E-04 RMIN = 1.500E-03 RMAX = 1.000E-01 RLIM = 7.000E-02 DXMAX = 3.000E-01 PURIFY = F MOVIE = F TRUPD = T TRMAX = 5.000E-01 TRMIN = 5.000E-02 ITBMAT = 5 STPT = F STSTEP = 1.000E-02 PROJCT= T BEGINNING GEOMETRY SEARCH POINT NSERCH= 0 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ H 1.0 43.1920000000 7.8060000000 -5.9990000000 C 6.0 44.2170000000 8.1690000000 -6.0740000000 H 1.0 44.1750000000 9.2520000000 -5.9600000000 C 6.0 44.9790000000 7.7140000000 -4.8360000000 H 1.0 45.2580000000 6.6690000000 -4.9720000000 H 1.0 44.3860000000 7.8910000000 -3.9390000000 C 6.0 46.2050000000 8.5920000000 -4.6160000000 O 8.0 46.0870000000 9.8350000000 -4.6150000000 O 8.0 47.2880000000 8.0330000000 -4.3300000000 H 1.0 44.7010000000 8.0010000000 -7.0360000000 FE 26.0 44.9930000000 8.8700000000 -2.3140000000 ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... CPU 0: 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% ------------- 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 128935 WORDS. SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 32 ORBITALS ARE OCCUPIED ( 14 CORE ORBITALS). 15=A 16=A 17=A 18=A 19=A 20=A 21=A 22=A 23=A 24=A 25=A 26=A 27=A 28=A 29=A 30=A 31=A 32=A 33=A 34=A 35=A 36=A 37=A 38=A 39=A 40=A 41=A 42=A ...... END OF INITIAL ORBITAL SELECTION ...... CPU 0: STEP CPU TIME= 0.05 TOTAL CPU TIME= 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 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 99841 WORDS OF MEMORY. SCHWARZ INEQUALITY OVERHEAD: 7665 INTEGRALS, T= 0.00 II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 494 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 1973 II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 2297 II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 2774 II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC = 4647 II,JST,KST,LST = 11 1 1 1 NREC = 2 INTLOC = 6 II,JST,KST,LST = 12 1 1 1 NREC = 2 INTLOC = 6 II,JST,KST,LST = 13 1 1 1 NREC = 4 INTLOC = 4563 II,JST,KST,LST = 14 1 1 1 NREC = 4 INTLOC =13425 II,JST,KST,LST = 15 1 1 1 NREC = 5 INTLOC = 245 II,JST,KST,LST = 16 1 1 1 NREC = 5 INTLOC = 6816 II,JST,KST,LST = 17 1 1 1 NREC = 5 INTLOC =12804 II,JST,KST,LST = 18 1 1 1 NREC = 6 INTLOC = 3728 II,JST,KST,LST = 19 1 1 1 NREC = 8 INTLOC = 5985 II,JST,KST,LST = 20 1 1 1 NREC = 11 INTLOC = 6789 II,JST,KST,LST = 21 1 1 1 NREC = 20 INTLOC = 6595 II,JST,KST,LST = 22 1 1 1 NREC = 21 INTLOC = 1639 II,JST,KST,LST = 23 1 1 1 NREC = 29 INTLOC = 9504 II,JST,KST,LST = 24 1 1 1 NREC = 36 INTLOC = 4034 II,JST,KST,LST = 25 1 1 1 NREC = 47 INTLOC =11744 II,JST,KST,LST = 26 1 1 1 NREC = 49 INTLOC = 3554 II,JST,KST,LST = 27 1 1 1 NREC = 59 INTLOC = 2039 II,JST,KST,LST = 28 1 1 1 NREC = 72 INTLOC =14069 II,JST,KST,LST = 29 1 1 1 NREC = 92 INTLOC = 5263 II,JST,KST,LST = 30 1 1 1 NREC = 95 INTLOC =10474 II,JST,KST,LST = 31 1 1 1 NREC = 99 INTLOC =12019 II,JST,KST,LST = 32 1 1 1 NREC = 101 INTLOC = 4641 II,JST,KST,LST = 33 1 1 1 NREC = 111 INTLOC = 4833 II,JST,KST,LST = 34 1 1 1 NREC = 127 INTLOC =14269 II,JST,KST,LST = 35 1 1 1 NREC = 155 INTLOC = 9974 II,JST,KST,LST = 36 1 1 1 NREC = 182 INTLOC =13353 II,JST,KST,LST = 37 1 1 1 NREC = 214 INTLOC = 4047 II,JST,KST,LST = 38 1 1 1 NREC = 273 INTLOC = 7576 SCHWARZ INEQUALITY TEST SKIPPED 61222 INTEGRAL BLOCKS. TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 22300661 1488 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU 0: STEP CPU TIME= 0.77 TOTAL CPU TIME= 0.8 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.9 SECONDS, CPU UTILIZATION IS 95.40% -------------------------- R-B3LYP SCF CALCULATION -------------------------- NUCLEAR ENERGY = 348.1881125899 MAXIT = 30 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=T DEM=F SOSCF=F DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) MEMORY REQUIRED FOR RHF ITERS= 525104 WORDS. DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 EXCHANGE FUNCTIONAL =B88&HFX CORRELATION FUNCTIONAL=LYP88&VWN5 DFT THRESHOLD =.125E-07 GRID CHANGE THRESHOLD =.300E-03 FOR AN EULER-MACLAURIN QUADRATURE USING 96 RADIAL POINTS: SMALLEST GAUSSIAN PRIMITIVE EXPONENT= 0.0411480000 OF TYPE -P- ON ATOM NUMBER 11 HAS RADIAL NORMALIZATION= 1.000000 LARGEST GAUSSIAN PRIMITIVE EXPONENT= 61132.6200000000 OF TYPE -S- ON ATOM NUMBER 11 HAS RADIAL NORMALIZATION= 0.999994 DFT IS SWITCHED OFF, PERFORMING PURE SCF UNTIL SWOFF THRESHOLD IS REACHED. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR 1 0 0 -1526.6541773054 -1526.6541773054 0.822562939 1.933231690 2 1 0 -1521.6961572705 4.9580200349 4.689971559 1.472874311 3 2 0 -1498.3900235390 23.3061337315 7.037105562 1.275418822 4 3 0 -1327.7969861938 170.5930373452 8.391500823 1.733086592 5 4 0 -1355.7103077923 -27.9133215985 17.239070727 1.181553840 6 0 0 -1174.8599283245 180.8503794678 14.322092111 3.690012827 7 1 0 -1492.8901466702 -318.0302183457 7.423142568 0.884594025 8 2 0 -1395.4305584346 97.4595882357 6.696261584 1.805161048 9 3 0 -1315.5469717519 79.8835866826 17.300274209 1.808238665 10 4 0 -1177.4979039229 138.0490678291 17.298644600 3.751984779 11 5 0 -1355.6317919833 -178.1338880604 17.302439206 1.628759600 12 0 0 -1176.8152502404 178.8165417429 14.905230910 3.744294016 13 1 0 -1438.2974882929 -261.4822380525 11.818923572 0.976164552 14 2 0 -1237.8943034770 200.4031848160 14.216098498 3.279784369 15 3 0 -1363.3123949703 -125.4180914933 17.268942890 1.057107556 16 0 0 -1235.0645791272 128.2478158430 14.999091087 3.635853176 17 1 0 -1438.4373068330 -203.3727277057 11.951136596 1.003289881 18 2 0 -1240.4723150839 197.9649917491 14.220757104 3.283062893 19 3 0 -1363.4735845612 -123.0012694773 17.270535327 1.057362464 20 0 0 -1235.1106592536 128.3629253076 14.636781402 3.637150887 21 1 0 -1462.1607196539 -227.0500604003 11.747430770 1.088423011 22 2 0 -1245.5711591696 216.5895604843 11.593519186 2.955557481 23 3 0 -1363.4823613409 -117.9112021712 17.271921323 1.039288854 24 0 0 -1235.1736277336 128.3087336073 14.624355374 3.637915336 25 1 0 -1463.6966108345 -228.5229831009 11.576027830 1.064604592 26 2 0 -1245.8109159692 217.8856948653 11.429440516 2.932889040 27 3 0 -1363.4845298851 -117.6736139159 17.271993649 1.038568378 28 0 0 -1235.1763675169 128.3081623682 14.623935640 3.637951696 29 1 0 -1463.8442526451 -228.6678851282 11.580135707 1.070813268 30 2 0 -1245.8321582659 218.0120943792 11.413284261 2.930551453 SCF IS UNCONVERGED, TOO MANY ITERATIONS TIME TO FORM FOCK OPERATORS= 3.5 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.7 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS 0.0000000000 AFTER 30 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -240.3680 -28.0043 -27.5013 -17.2637 -16.8746 A A A A A 1 H 1 S 0.000010 0.000079 -0.000075 0.000094 0.000301 2 H 1 S -0.000046 0.000230 -0.000290 0.000952 -0.000170 3 C 2 S -0.000003 -0.000005 0.000029 -0.000092 0.998527 4 C 2 S -0.000003 -0.000051 0.000171 -0.000437 0.011197 5 C 2 X -0.000005 -0.000034 0.000044 -0.000256 0.005805 6 C 2 Y 0.000002 -0.000004 0.000002 -0.000079 -0.000167 7 C 2 Z 0.000003 0.000004 -0.000052 0.000009 0.001836 8 C 2 S 0.000064 -0.000615 -0.000200 0.000982 -0.013552 9 C 2 X -0.000001 0.000463 -0.000813 0.001704 -0.004489 10 C 2 Y -0.000005 -0.000079 -0.000296 0.000628 -0.000785 11 C 2 Z -0.000045 -0.000722 0.000673 0.000275 -0.000239 12 C 2 XX -0.000009 0.000042 -0.000040 -0.000021 0.003181 13 C 2 YY -0.000005 0.000038 0.000028 -0.000123 0.002779 14 C 2 ZZ -0.000010 -0.000054 0.000057 0.000010 0.003374 15 C 2 XY -0.000000 -0.000003 -0.000001 0.000049 -0.000110 16 C 2 XZ -0.000003 0.000040 -0.000033 0.000129 0.000478 17 C 2 YZ -0.000001 -0.000004 -0.000061 0.000056 -0.000271 18 H 3 S 0.000007 0.000027 -0.000086 -0.000199 -0.000073 19 H 3 S -0.000056 0.000290 0.000340 -0.000113 0.002688 20 C 4 S -0.000002 -0.000067 -0.000068 0.000011 0.000008 21 C 4 S -0.000029 -0.000249 -0.000262 -0.000263 0.000877 22 C 4 X 0.000001 -0.000047 -0.000138 -0.000152 0.000223 23 C 4 Y 0.000003 -0.000072 -0.000131 -0.000093 -0.000259 24 C 4 Z 0.000009 -0.000088 -0.000008 0.000103 0.000710 25 C 4 S 0.000088 0.001719 0.001819 0.000762 0.000155 26 C 4 X 0.000050 -0.001096 0.002358 0.001305 -0.000390 27 C 4 Y 0.000063 0.002139 -0.001143 0.000545 -0.001272 28 C 4 Z 0.000007 0.000293 0.000143 -0.000557 -0.001401 29 C 4 XX -0.000001 -0.000338 0.000181 -0.000024 -0.000358 30 C 4 YY 0.000008 0.000119 -0.000315 -0.000004 -0.000192 31 C 4 ZZ 0.000017 -0.000153 -0.000219 -0.000140 -0.001172 32 C 4 XY 0.000006 0.000087 -0.000133 0.000131 0.000156 33 C 4 XZ 0.000006 -0.000022 0.000078 0.000120 -0.000783 34 C 4 YZ 0.000008 -0.000001 -0.000004 0.000207 0.000556 35 H 5 S 0.000012 0.000064 -0.000240 -0.000080 -0.000223 36 H 5 S -0.000053 0.000808 -0.000679 0.000235 -0.000132 37 H 6 S 0.000003 -0.000109 0.000027 -0.000134 0.000001 38 H 6 S 0.000084 -0.000695 0.000587 0.001072 0.000869 39 C 7 S 0.000000 -0.000021 -0.000051 0.998559 -0.000143 40 C 7 S -0.000013 0.000453 0.000504 0.009392 -0.000721 41 C 7 X -0.000019 -0.000723 -0.000008 0.008852 0.000172 42 C 7 Y -0.000003 0.000212 -0.000874 0.001425 0.000032 43 C 7 Z 0.000004 -0.000201 -0.000014 -0.009392 0.000130 44 C 7 S -0.000214 0.004435 0.004943 0.004610 0.003471 45 C 7 X 0.000052 0.005993 -0.001403 0.002639 -0.003101 46 C 7 Y -0.000030 -0.004023 0.008279 0.001612 0.000727 47 C 7 Z 0.000027 0.001253 -0.000545 0.007601 -0.001369 48 C 7 XX -0.000002 -0.001374 -0.000112 0.005019 -0.000192 49 C 7 YY -0.000010 -0.000456 -0.002178 0.005374 -0.000213 50 C 7 ZZ 0.000025 -0.000188 -0.000252 0.001125 -0.000260 51 C 7 XY 0.000008 0.000966 0.000343 -0.001677 0.000014 52 C 7 XZ -0.000014 -0.000269 -0.000002 0.001003 0.000176 53 C 7 YZ -0.000002 0.000196 0.000169 -0.000699 -0.000035 54 O 8 S -0.000003 -0.000177 0.998453 0.000085 0.000035 55 O 8 S -0.000028 -0.000721 0.013294 0.000627 0.000199 56 O 8 X 0.000007 0.000031 0.001743 -0.000032 -0.000009 57 O 8 Y 0.000004 0.000126 -0.005424 0.000696 0.000005 58 O 8 Z -0.000003 -0.000006 -0.003880 0.000200 0.000022 59 O 8 S 0.000130 0.003688 -0.016097 -0.006145 -0.001767 60 O 8 X -0.000039 -0.001071 -0.000908 -0.001281 0.000480 61 O 8 Y -0.000080 -0.001213 0.005184 0.003662 0.000478 62 O 8 Z 0.000039 -0.000188 0.001742 -0.000677 0.000221 63 O 8 XX -0.000014 -0.000457 0.001842 0.000535 0.000086 64 O 8 YY 0.000000 -0.000140 0.002676 -0.000779 0.000112 65 O 8 ZZ 0.000005 -0.000616 0.001832 0.000781 0.000038 66 O 8 XY 0.000007 0.000318 -0.000112 0.000675 -0.000106 67 O 8 XZ -0.000012 0.000049 0.000008 -0.000008 0.000068 68 O 8 YZ -0.000005 0.000074 0.000064 -0.000801 -0.000045 69 O 9 S -0.000001 0.998426 -0.000134 0.000240 -0.000050 70 O 9 S -0.000007 0.012912 -0.000750 0.001384 -0.000213 71 O 9 X 0.000009 -0.003707 0.000131 0.000882 -0.000018 72 O 9 Y -0.000003 0.002052 0.000005 -0.000415 -0.000041 73 O 9 Z -0.000006 -0.003657 0.000028 0.000564 -0.000081 74 O 9 S 0.000017 -0.014603 0.003860 -0.010687 0.001677 75 O 9 X -0.000060 0.003863 -0.001635 0.005192 -0.000160 76 O 9 Y 0.000028 -0.001901 -0.000735 -0.003459 0.000368 77 O 9 Z 0.000007 0.002139 -0.000349 0.000428 0.000244 78 O 9 XX 0.000012 0.002219 0.000022 -0.000482 -0.000154 79 O 9 YY -0.000011 0.001844 -0.000629 0.000587 -0.000079 80 O 9 ZZ -0.000002 0.001735 -0.000637 0.001058 -0.000145 81 O 9 XY -0.000014 -0.000312 0.000130 0.001418 -0.000040 82 O 9 XZ -0.000005 0.000222 0.000179 -0.001328 -0.000046 83 O 9 YZ 0.000000 -0.000107 0.000033 0.000775 -0.000011 84 H 10 S -0.000007 -0.000007 0.000157 -0.000293 -0.000364 85 H 10 S -0.000036 -0.000462 0.000406 -0.000078 0.003601 86 FE11 S 0.996305 -0.000001 -0.000002 -0.000003 0.000000 87 FE11 S -0.011700 -0.000003 0.000015 0.000053 0.000009 88 FE11 X 0.000041 -0.000002 -0.000001 -0.000010 -0.000001 89 FE11 Y -0.000021 0.000002 -0.000001 0.000003 -0.000000 90 FE11 Z -0.000160 -0.000001 0.000006 0.000017 0.000004 91 FE11 S 0.031492 -0.000047 0.000060 0.000221 0.000036 92 FE11 X -0.000023 -0.000107 -0.000065 -0.000269 0.000026 93 FE11 Y 0.000021 0.000025 0.000013 0.000145 0.000009 94 FE11 Z 0.000121 0.000072 0.000191 0.000442 0.000046 95 FE11 S 0.001341 0.000257 0.000504 0.001392 0.000084 96 FE11 X -0.000018 -0.000325 -0.000191 -0.000846 0.000069 97 FE11 Y 0.000035 0.000087 0.000029 0.000440 0.000024 98 FE11 Z 0.000165 0.000207 0.000581 0.001382 0.000165 99 FE11 S 0.000511 -0.000013 -0.000064 -0.000157 -0.000087 100 FE11 X 0.000017 0.000010 0.000029 0.000076 0.000078 101 FE11 Y -0.000016 0.000003 -0.000124 -0.000124 0.000010 102 FE11 Z -0.000094 -0.000024 -0.000060 -0.000158 0.000046 103 FE11 XX 0.012641 -0.000009 -0.000016 0.000033 -0.000002 104 FE11 YY 0.012642 -0.000036 -0.000028 -0.000034 0.000004 105 FE11 ZZ 0.012648 -0.000025 0.000034 0.000076 0.000039 106 FE11 XY 0.000001 -0.000015 0.000015 -0.000015 0.000007 107 FE11 XZ 0.000000 -0.000036 -0.000021 -0.000096 0.000001 108 FE11 YZ 0.000002 0.000017 -0.000002 0.000046 0.000000 109 FE11 XX 0.001762 0.000021 0.000084 0.000030 0.000041 110 FE11 YY 0.001759 0.000121 0.000136 0.000319 0.000022 111 FE11 ZZ 0.001744 0.000109 -0.000141 -0.000214 -0.000124 112 FE11 XY -0.000005 0.000062 -0.000061 0.000063 -0.000030 113 FE11 XZ -0.000003 0.000126 0.000099 0.000434 -0.000003 114 FE11 YZ -0.000007 -0.000069 0.000019 -0.000192 -0.000001 115 FE11 XXX 0.000015 0.000092 0.000032 0.000129 -0.000016 116 FE11 YYY -0.000014 -0.000031 -0.000016 -0.000122 -0.000005 117 FE11 ZZZ -0.000080 -0.000128 -0.000038 -0.000136 0.000035 118 FE11 XXY -0.000006 0.000000 -0.000022 -0.000033 -0.000002 119 FE11 XXZ -0.000038 -0.000004 -0.000039 0.000015 -0.000019 120 FE11 YYX 0.000007 0.000045 0.000036 0.000093 -0.000006 121 FE11 YYZ -0.000036 -0.000047 -0.000064 -0.000109 -0.000018 122 FE11 ZZX 0.000007 0.000013 -0.000016 -0.000052 -0.000031 123 FE11 ZZY -0.000005 0.000020 -0.000003 0.000022 -0.000006 124 FE11 XYZ 0.000002 -0.000024 0.000017 -0.000038 0.000009 6 7 8 9 10 -16.3540 -11.9118 -7.2644 -7.2465 -7.2435 A A A A A 1 H 1 S -0.000115 0.000168 0.000154 0.000071 -0.000040 2 H 1 S 0.000313 -0.000695 0.000393 -0.000292 -0.000144 3 C 2 S -0.000113 -0.000040 -0.000024 -0.000010 0.000027 4 C 2 S 0.000790 -0.000113 -0.000068 -0.000017 0.000146 5 C 2 X -0.000717 -0.000092 -0.000203 0.000016 0.000055 6 C 2 Y 0.000456 0.000025 -0.000012 -0.000054 0.000017 7 C 2 Z -0.001035 0.000074 -0.000168 -0.000119 -0.000044 8 C 2 S 0.006205 0.000986 -0.001106 -0.000234 -0.000603 9 C 2 X 0.002820 0.000045 0.000726 -0.000209 -0.000613 10 C 2 Y -0.001353 -0.000021 0.000214 0.000703 0.000111 11 C 2 Z 0.000843 -0.000835 -0.001114 0.000030 0.000222 12 C 2 XX -0.000825 -0.000119 -0.000039 -0.000029 0.000013 13 C 2 YY -0.000434 -0.000069 -0.000014 -0.000025 0.000022 14 C 2 ZZ -0.001817 -0.000113 -0.000188 -0.000055 0.000035 15 C 2 XY 0.000331 0.000002 0.000004 0.000020 0.000028 16 C 2 XZ -0.001440 -0.000049 0.000007 0.000021 -0.000035 17 C 2 YZ 0.000770 -0.000016 0.000051 0.000067 0.000022 18 H 3 S -0.000133 0.000147 -0.000004 -0.000034 0.000009 19 H 3 S 0.000585 -0.000984 0.000009 -0.000516 0.000050 20 C 4 S 0.998592 -0.000040 -0.000133 -0.000035 -0.000029 21 C 4 S 0.011473 -0.000407 -0.000888 -0.000129 -0.000221 22 C 4 X 0.005455 0.000010 0.000533 0.000102 0.000036 23 C 4 Y 0.002905 0.000053 0.000328 0.000116 0.000137 24 C 4 Z -0.012338 0.000122 0.000280 0.000111 0.000132 25 C 4 S -0.018016 0.001454 0.006763 0.001134 0.001581 26 C 4 X -0.005609 0.000731 -0.001319 -0.001114 0.000657 27 C 4 Y -0.000205 0.001050 0.002911 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0.005787 0.015238 107 FE11 XZ 0.001090 -0.000824 0.022366 -0.047387 0.022801 108 FE11 YZ -0.000348 -0.003425 -0.002516 -0.022718 -0.048154 109 FE11 XX -0.016787 0.035247 -0.153616 -0.078830 0.017292 110 FE11 YY 0.020267 -0.015236 -0.140219 0.001022 0.022598 111 FE11 ZZ -0.004572 0.010007 0.208683 0.060064 -0.049005 112 FE11 XY 0.025142 0.029043 -0.005015 -0.017770 -0.049629 113 FE11 XZ -0.006549 0.009104 -0.076850 0.183087 -0.079436 114 FE11 YZ 0.004079 0.011712 0.024412 0.101143 0.193782 115 FE11 XXX -0.649422 -0.215067 0.332005 -0.423256 0.224396 116 FE11 YYY 0.245945 -0.774797 -0.077844 -0.234590 -0.537763 117 FE11 ZZZ -0.020374 -0.012004 0.808836 0.382410 -0.336542 118 FE11 XXY -0.287107 0.878912 -0.021479 -0.123468 -0.173189 119 FE11 XXZ -0.267572 -0.102140 -0.544726 -0.557849 0.242500 120 FE11 YYX 0.965702 0.313364 0.115320 -0.273200 0.057503 121 FE11 YYZ 0.296478 0.092312 -0.565526 0.066092 0.214034 122 FE11 ZZX -0.085752 -0.032273 -0.545471 0.780182 -0.324223 123 FE11 ZZY -0.052320 0.140625 0.134175 0.420838 0.836448 124 FE11 XYZ -0.127956 0.365150 -0.080747 -0.122115 -0.388005 116 117 118 119 120 14.4684 14.4756 14.4933 16.6026 16.6182 A A A A A 1 H 1 S 0.001314 0.002667 -0.000578 -0.000072 0.001273 2 H 1 S -0.016198 0.005728 0.002322 -0.009318 0.002089 3 C 2 S -0.000002 -0.000931 -0.000036 0.002642 -0.000387 4 C 2 S 0.000048 0.000085 0.000787 0.008086 -0.003293 5 C 2 X 0.002039 -0.003433 -0.000518 0.002789 -0.001695 6 C 2 Y -0.000438 -0.000379 0.000333 0.001943 0.001163 7 C 2 Z 0.000436 -0.004617 -0.001553 0.002246 0.003512 8 C 2 S 0.010241 -0.019230 -0.003725 -0.043470 0.021394 9 C 2 X -0.011558 0.012437 -0.000412 -0.024716 0.018488 10 C 2 Y 0.006555 0.004178 0.001055 -0.019310 -0.025387 11 C 2 Z 0.005406 -0.018419 0.003711 -0.014636 -0.007576 12 C 2 XX -0.000419 -0.002151 -0.000502 0.005455 0.000300 13 C 2 YY -0.000216 -0.001582 -0.000589 0.004719 0.000047 14 C 2 ZZ 0.000773 -0.006256 -0.000729 0.004525 0.000962 15 C 2 XY 0.000276 -0.000180 0.000592 -0.002026 -0.001988 16 C 2 XZ 0.000034 0.000591 -0.000332 -0.003377 0.000937 17 C 2 YZ 0.000465 0.001020 0.001136 -0.003249 -0.003105 18 H 3 S 0.000179 -0.000959 -0.001151 0.005279 -0.000142 19 H 3 S -0.009535 -0.001183 0.005096 0.007033 0.017288 20 C 4 S 0.000385 -0.002896 -0.001152 -0.002951 -0.002055 21 C 4 S 0.005640 -0.020396 -0.011371 -0.003758 0.000833 22 C 4 X -0.004018 0.009979 0.003102 -0.003135 -0.001964 23 C 4 Y -0.001099 0.002684 0.005465 -0.009696 -0.005482 24 C 4 Z -0.000477 0.003051 0.002207 -0.006782 -0.009952 25 C 4 S -0.045343 0.138479 0.069103 0.011491 -0.005443 26 C 4 X -0.000828 -0.035055 0.008072 0.012567 0.023375 27 C 4 Y -0.033400 0.063075 -0.010323 0.012811 0.043731 28 C 4 Z -0.020994 0.032776 0.020250 0.003620 0.038303 29 C 4 XX -0.001427 -0.005608 -0.000174 -0.003954 -0.008089 30 C 4 YY -0.002026 0.001600 0.000500 -0.013183 -0.004852 31 C 4 ZZ -0.001917 0.003941 0.004157 -0.006708 -0.008858 32 C 4 XY -0.003420 0.001672 0.000212 0.000855 0.005610 33 C 4 XZ -0.001164 0.002513 0.002101 0.001076 0.000716 34 C 4 YZ -0.002093 0.003482 0.001622 0.000455 0.003109 35 H 5 S -0.000685 -0.000159 -0.003632 0.002315 0.006385 36 H 5 S -0.015319 0.014658 -0.021624 0.005199 0.012574 37 H 6 S 0.011444 0.004400 0.005044 -0.000033 -0.006725 38 H 6 S 0.017887 -0.078763 -0.035226 0.028727 0.047645 39 C 7 S -0.003902 0.006079 0.002323 -0.005171 0.002912 40 C 7 S -0.005692 0.008760 0.001453 -0.012623 0.010237 41 C 7 X 0.009914 -0.008558 -0.009289 0.006381 0.000239 42 C 7 Y 0.000637 -0.005295 -0.001439 0.001847 0.008938 43 C 7 Z -0.007117 0.010547 0.005354 -0.001469 0.004303 44 C 7 S 0.165606 -0.191684 -0.118876 0.017846 -0.064402 45 C 7 X -0.025068 0.084261 -0.007870 -0.096870 0.023185 46 C 7 Y 0.033130 -0.085197 0.006246 0.062210 -0.040699 47 C 7 Z 0.038961 -0.034124 -0.030927 -0.009633 -0.010016 48 C 7 XX -0.006847 0.015460 0.004771 -0.018502 0.004933 49 C 7 YY -0.004428 0.008446 0.001101 -0.008412 0.001939 50 C 7 ZZ -0.017423 0.022319 0.012457 -0.008705 0.006801 51 C 7 XY 0.000851 -0.000564 0.001004 0.004194 -0.004488 52 C 7 XZ 0.004319 -0.004839 -0.004462 -0.004007 0.000444 53 C 7 YZ 0.000047 -0.000620 -0.000308 -0.000691 0.003959 54 O 8 S 0.003430 -0.006410 -0.001396 -0.000110 0.003380 55 O 8 S 0.019772 -0.031778 -0.005452 0.003314 0.006928 56 O 8 X 0.000384 0.001258 -0.000567 0.001280 -0.003948 57 O 8 Y -0.000592 0.002652 0.000015 -0.000380 -0.003572 58 O 8 Z 0.001584 -0.000756 0.000043 -0.005720 0.008744 59 O 8 S -0.114634 0.191690 0.043199 -0.042387 -0.005515 60 O 8 X 0.001546 -0.013252 0.006146 0.011377 0.010555 61 O 8 Y 0.035147 -0.058226 -0.017731 0.014560 0.002171 62 O 8 Z -0.019114 0.014021 0.002106 0.020147 -0.020329 63 O 8 XX 0.011854 -0.019252 -0.005522 -0.003989 0.016800 64 O 8 YY 0.007916 -0.014262 0.000345 -0.001191 0.009216 65 O 8 ZZ 0.004342 -0.017179 -0.005798 -0.000037 0.013234 66 O 8 XY -0.000578 0.003831 0.000410 -0.004462 -0.001780 67 O 8 XZ 0.000446 -0.001790 0.002224 -0.003879 0.002463 68 O 8 YZ 0.003280 -0.003353 -0.002726 -0.003020 0.003536 69 O 9 S 0.003523 0.000099 -0.004125 -0.004155 -0.000090 70 O 9 S 0.014686 0.000721 -0.017277 -0.018035 -0.000207 71 O 9 X -0.003520 0.000895 0.003524 -0.001495 0.000032 72 O 9 Y 0.002118 -0.001180 -0.001529 0.000797 -0.003109 73 O 9 Z 0.004122 -0.003126 -0.002952 0.001019 -0.001191 74 O 9 S -0.074522 -0.011878 0.094948 0.118733 -0.004948 75 O 9 X 0.029774 -0.001778 -0.034743 -0.028837 0.005615 76 O 9 Y -0.019289 0.009186 0.017378 0.014006 0.013417 77 O 9 Z -0.015880 0.020192 0.008095 -0.012935 0.007708 78 O 9 XX 0.007435 0.000236 -0.007611 -0.007411 -0.003752 79 O 9 YY 0.011808 0.000430 -0.014576 -0.011863 0.002267 80 O 9 ZZ 0.011930 -0.001471 -0.013363 -0.011449 -0.001036 81 O 9 XY 0.004787 -0.000941 -0.003981 -0.004566 -0.002335 82 O 9 XZ 0.003841 -0.004185 -0.002599 0.002574 -0.002238 83 O 9 YZ -0.001929 0.002154 0.000885 -0.001721 0.000499 84 H 10 S 0.000277 -0.000400 0.000468 0.001125 -0.002656 85 H 10 S 0.005344 -0.008875 0.002832 0.006169 -0.014814 86 FE11 S -0.014087 0.037903 0.016331 -0.000657 0.000343 87 FE11 S -0.057203 0.156013 0.066984 -0.000706 0.001477 88 FE11 X -0.406715 -0.105612 0.186744 -0.030384 -0.031956 89 FE11 Y -0.201367 0.041400 -0.411797 0.025002 -0.070637 90 FE11 Z 0.067353 -0.428203 -0.069971 -0.072436 -0.000152 91 FE11 S 0.030735 -0.072850 -0.032729 0.022543 -0.005103 92 FE11 X 1.197855 0.314307 -0.549934 0.090862 0.105266 93 FE11 Y 0.598312 -0.126939 1.215381 -0.073350 0.224353 94 FE11 Z -0.192331 1.256959 0.201173 0.239376 0.003761 95 FE11 S 0.088281 -0.194094 -0.090978 0.043068 0.005054 96 FE11 X 0.150113 0.047531 -0.068205 0.002329 0.029528 97 FE11 Y 0.088893 -0.028893 0.157917 0.001997 0.042044 98 FE11 Z -0.008676 0.147963 0.012718 0.068840 0.009182 99 FE11 S 0.035624 -0.064196 -0.028191 -0.000032 -0.008504 100 FE11 X -0.048777 -0.020847 0.021664 0.000207 -0.005050 101 FE11 Y -0.030640 0.007818 -0.054019 0.000049 -0.004337 102 FE11 Z -0.002308 -0.051290 -0.006341 -0.012340 0.004066 103 FE11 XX -0.008204 0.242892 0.062302 -0.677668 -0.115280 104 FE11 YY -0.096837 0.220450 0.054335 -0.248551 0.099119 105 FE11 ZZ -0.038763 -0.069905 0.051968 0.941552 0.013620 106 FE11 XY -0.000501 -0.009008 0.053972 -0.194624 -0.576984 107 FE11 XZ -0.170145 -0.005216 0.080043 0.214742 0.463806 108 FE11 YZ -0.082008 -0.002959 -0.172275 -0.331662 0.758159 109 FE11 XX 0.045698 -0.130998 -0.055561 0.210421 0.036075 110 FE11 YY 0.055428 -0.135279 -0.059218 0.087731 -0.030280 111 FE11 ZZ 0.040495 -0.099449 -0.049019 -0.269561 -0.006127 112 FE11 XY 0.000918 0.001410 -0.002652 0.052029 0.163084 113 FE11 XZ 0.018204 -0.005642 -0.010150 -0.058310 -0.141588 114 FE11 YZ 0.001139 0.005509 0.014414 0.090725 -0.227609 115 FE11 XXX -0.522722 -0.137812 0.237446 -0.033798 -0.053283 116 FE11 YYY -0.268919 0.058934 -0.531532 0.029810 -0.107379 117 FE11 ZZZ 0.088553 -0.573018 -0.088996 -0.076206 -0.003213 118 FE11 XXY -0.114764 0.025105 -0.239151 0.012622 -0.045535 119 FE11 XXZ 0.043391 -0.246661 -0.043871 -0.067323 -0.006989 120 FE11 YYX -0.230602 -0.065910 0.109582 -0.016285 -0.025917 121 FE11 YYZ 0.032408 -0.241422 -0.039137 -0.059596 0.006287 122 FE11 ZZX -0.251657 -0.055738 0.116425 -0.015932 -0.004421 123 FE11 ZZY -0.119405 0.024436 -0.249767 0.009084 -0.018786 124 FE11 XYZ -0.002087 0.003938 0.004499 0.001896 -0.009782 121 122 123 124 16.6340 16.6510 16.6588 35.1446 A A A A 1 H 1 S 0.001583 -0.001968 -0.000253 -0.001629 2 H 1 S 0.003030 -0.005361 -0.012259 0.008746 3 C 2 S 0.001181 0.000462 0.000857 0.000204 4 C 2 S 0.007341 0.002027 -0.000463 0.000902 5 C 2 X -0.001909 0.000226 0.002393 0.000146 6 C 2 Y 0.000332 0.001864 0.000731 -0.000450 7 C 2 Z -0.002113 0.001619 0.005723 -0.002498 8 C 2 S -0.052580 0.010089 0.020943 -0.013388 9 C 2 X -0.013328 -0.012494 -0.008876 0.001226 10 C 2 Y 0.003039 -0.021263 -0.015592 0.001013 11 C 2 Z -0.018674 0.005656 0.007884 0.008644 12 C 2 XX 0.000049 -0.000398 0.001825 0.000609 13 C 2 YY 0.002158 0.001030 0.002260 0.000534 14 C 2 ZZ -0.001923 0.000829 0.005862 -0.000484 15 C 2 XY 0.001552 0.001349 -0.000479 0.000109 16 C 2 XZ -0.002755 -0.001837 -0.000628 0.000825 17 C 2 YZ 0.000679 -0.002122 -0.002916 0.000461 18 H 3 S 0.001484 0.001405 0.001003 -0.002735 19 H 3 S 0.004667 0.011121 0.005263 0.012393 20 C 4 S 0.000670 0.000470 0.000904 -0.000034 21 C 4 S -0.007924 -0.006657 0.015606 -0.001137 22 C 4 X 0.006386 0.003434 -0.010515 0.001880 23 C 4 Y 0.000036 0.004939 -0.007859 0.001448 24 C 4 Z 0.008348 0.000844 -0.008336 0.002000 25 C 4 S 0.059556 0.043832 -0.133665 0.025892 26 C 4 X 0.008424 0.085827 0.058538 -0.007047 27 C 4 Y 0.034353 0.018548 -0.020847 0.000038 28 C 4 Z -0.032433 0.019156 -0.029938 0.010736 29 C 4 XX 0.007194 0.008357 -0.002590 0.002030 30 C 4 YY 0.004983 0.005116 -0.004338 0.000203 31 C 4 ZZ 0.007146 0.002496 -0.007983 0.000654 32 C 4 XY 0.000545 0.004673 0.001562 -0.001796 33 C 4 XZ 0.005789 0.007392 0.000380 -0.001747 34 C 4 YZ -0.002115 0.004294 -0.000991 -0.000706 35 H 5 S -0.001509 -0.003534 0.003880 -0.004114 36 H 5 S 0.014634 -0.001206 -0.003166 0.011567 37 H 6 S -0.006257 -0.010861 0.003531 -0.009428 38 H 6 S 0.015586 0.075518 0.163092 -0.025733 39 C 7 S 0.006084 0.010267 -0.008340 0.002640 40 C 7 S 0.019451 0.033317 -0.024469 0.014733 41 C 7 X -0.010864 -0.015620 0.013646 -0.001693 42 C 7 Y -0.001781 -0.002980 0.006045 0.001981 43 C 7 Z 0.008826 0.017260 -0.012572 0.002825 44 C 7 S -0.201934 -0.412755 0.281685 -0.031899 45 C 7 X 0.009927 -0.034473 -0.032182 0.007894 46 C 7 Y 0.019261 0.048438 0.088618 0.011281 47 C 7 Z -0.053231 -0.125132 0.088009 -0.025603 48 C 7 XX 0.008516 0.011403 -0.016451 0.005189 49 C 7 YY 0.009396 0.013524 -0.009856 0.006363 50 C 7 ZZ 0.014113 0.027917 -0.020928 -0.001255 51 C 7 XY 0.000833 0.000134 -0.000927 -0.001817 52 C 7 XZ -0.002879 -0.005867 0.001667 0.003337 53 C 7 YZ -0.000814 -0.002294 0.001227 0.000090 54 O 8 S -0.000240 -0.003387 0.005921 0.000820 55 O 8 S -0.003829 -0.016818 0.027886 0.004906 56 O 8 X -0.001273 -0.002154 0.001499 -0.002006 57 O 8 Y 0.000224 0.000486 -0.002415 -0.001815 58 O 8 Z 0.002120 -0.001020 -0.001405 0.002330 59 O 8 S 0.038880 0.114626 -0.195048 -0.010294 60 O 8 X 0.004861 0.017308 -0.009023 0.003991 61 O 8 Y -0.017938 -0.041224 0.065851 0.012526 62 O 8 Z 0.002615 0.024113 -0.007037 -0.002272 63 O 8 XX 0.000584 -0.009349 0.017035 0.005426 64 O 8 YY 0.000811 -0.006990 0.010673 -0.000548 65 O 8 ZZ -0.000165 -0.009622 0.018660 0.001556 66 O 8 XY 0.000946 -0.001383 -0.001066 -0.000222 67 O 8 XZ 0.001982 0.002420 -0.003458 0.003388 68 O 8 YZ -0.002566 -0.007892 0.004599 0.000594 69 O 9 S -0.005033 -0.010784 0.003409 -0.001682 70 O 9 S -0.022201 -0.048743 0.016151 -0.007356 71 O 9 X 0.003805 0.004684 -0.002619 0.000789 72 O 9 Y -0.000678 -0.002800 0.002806 -0.000251 73 O 9 Z -0.001035 -0.001767 0.001632 -0.000386 74 O 9 S 0.126355 0.293490 -0.090756 0.036602 75 O 9 X -0.043066 -0.085574 0.029967 -0.004854 76 O 9 Y 0.014306 0.043452 -0.030174 -0.000533 77 O 9 Z 0.004657 0.008205 -0.014771 0.007176 78 O 9 XX -0.009285 -0.023358 0.007495 -0.006362 79 O 9 YY -0.015742 -0.031847 0.007928 -0.004796 80 O 9 ZZ -0.018039 -0.034469 0.013506 -0.005266 81 O 9 XY -0.001677 -0.006196 0.003135 0.001815 82 O 9 XZ -0.002095 -0.004869 0.004349 -0.001956 83 O 9 YZ 0.001257 0.002476 -0.002569 0.001400 84 H 10 S 0.002485 0.001351 -0.000652 0.001675 85 H 10 S -0.000642 -0.001173 0.000127 0.006741 86 FE11 S 0.000209 0.000390 -0.001435 0.167150 87 FE11 S -0.000817 -0.000599 -0.001590 1.447594 88 FE11 X -0.037528 -0.058743 0.006858 0.000694 89 FE11 Y 0.029025 0.002980 -0.026972 -0.000299 90 FE11 Z 0.020019 0.019926 -0.045914 -0.002260 91 FE11 S -0.013332 -0.020281 0.031169 18.765758 92 FE11 X 0.124499 0.200184 -0.026163 0.000902 93 FE11 Y -0.091779 -0.008644 0.096863 -0.002427 94 FE11 Z -0.076371 -0.075016 0.179483 -0.007983 95 FE11 S -0.040525 -0.045919 0.106108 -0.072654 96 FE11 X 0.036901 0.072271 -0.015997 0.007635 97 FE11 Y -0.016131 0.000421 0.047121 -0.008885 98 FE11 Z -0.047557 -0.044132 0.120253 -0.038309 99 FE11 S -0.003056 -0.017396 -0.008631 -0.068601 100 FE11 X -0.006996 -0.013633 0.006775 -0.005954 101 FE11 Y 0.003635 0.004929 -0.005096 0.004196 102 FE11 Z 0.009019 0.016998 -0.010247 0.022953 103 FE11 XX 0.680683 -0.445267 0.122120 8.404931 104 FE11 YY -0.624279 0.582492 -0.593798 8.406180 105 FE11 ZZ -0.066377 -0.152612 0.480956 8.398668 106 FE11 XY 0.025024 0.656190 0.604650 -0.000393 107 FE11 XZ 0.709609 0.592971 -0.163740 0.002542 108 FE11 YZ -0.283571 0.034431 0.608864 -0.001500 109 FE11 XX -0.203221 0.122407 -0.005917 0.582800 110 FE11 YY 0.160549 -0.187622 0.205542 0.580845 111 FE11 ZZ 0.020082 0.044516 -0.140302 0.591525 112 FE11 XY -0.010240 -0.194667 -0.175865 0.000758 113 FE11 XZ -0.216404 -0.198432 0.057543 -0.003893 114 FE11 YZ 0.085328 -0.009382 -0.190896 0.002973 115 FE11 XXX -0.065848 -0.099837 0.014067 -0.001841 116 FE11 YYY 0.042829 0.009397 -0.055150 0.002791 117 FE11 ZZZ 0.034497 0.029788 -0.073145 0.008743 118 FE11 XXY 0.019609 -0.002180 -0.023366 0.000981 119 FE11 XXZ 0.019974 0.002445 -0.036800 0.004128 120 FE11 YYX -0.027404 -0.047248 0.013227 -0.001247 121 FE11 YYZ 0.014772 0.031108 -0.051063 0.005196 122 FE11 ZZX -0.001555 -0.011604 -0.007793 0.000912 123 FE11 ZZY 0.007495 -0.002112 -0.001397 0.000265 124 FE11 XYZ 0.005741 0.014984 0.004611 -0.000391 ...... END OF RHF CALCULATION ...... CPU 0: STEP CPU TIME= 4.25 TOTAL CPU TIME= 5.1 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 5.1 SECONDS, CPU UTILIZATION IS 98.64% --------------------------------------------------------------------- PROPERTIES FOR THE B3LYP DFT FUNCTIONAL (RHF TYPE) DENSITY MATRIX --------------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -2574.3401737618 TWO ELECTRON ENERGY = 2226.1520611718 NUCLEAR REPULSION ENERGY = 348.1881125899 ------------------ TOTAL ENERGY = 0.0000000000 ELECTRON-ELECTRON POTENTIAL ENERGY = 2226.1520611718 NUCLEUS-ELECTRON POTENTIAL ENERGY = -4045.4803063907 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 348.1881125899 ------------------ TOTAL POTENTIAL ENERGY = -1471.1401326289 TOTAL KINETIC ENERGY = 1471.1401326289 VIRIAL RATIO (V/T) = 1.0000000000 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- ATOMIC MULLIKEN POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 -0.000000 0.000000 -0.000000 0.000001 -0.000012 2 -0.000000 -0.000000 -0.000003 0.000072 1.998521 3 -0.000000 0.000000 0.000003 -0.000001 0.000512 4 0.000000 -0.000008 0.000018 0.000361 0.000140 5 -0.000000 0.000005 -0.000000 0.000006 -0.000004 6 0.000000 -0.000001 0.000003 0.000037 0.000025 7 -0.000000 0.001553 0.001773 2.005176 0.000158 8 0.000000 0.000022 1.998208 -0.002064 -0.000002 9 0.000000 1.998434 0.000022 -0.003476 0.000000 10 -0.000000 -0.000000 0.000000 -0.000000 0.000667 11 2.000000 -0.000005 -0.000023 -0.000112 -0.000005 6 7 8 9 10 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.000009 0.000000 -0.000000 -0.000000 -0.000000 2 0.001027 0.000000 0.000000 0.000000 -0.000000 3 0.000021 0.000000 -0.000000 0.000000 0.000000 4 1.997537 -0.000010 -0.000018 0.000000 -0.000000 5 0.000838 0.000000 -0.000000 0.000000 0.000000 6 -0.000462 -0.000038 0.000017 0.000011 0.000001 7 0.001044 0.000022 0.000056 0.000003 0.000003 8 0.000036 -0.000004 -0.000005 -0.000000 -0.000000 9 -0.000011 -0.000000 0.000000 0.000000 0.000000 10 -0.000002 -0.000000 -0.000000 -0.000000 -0.000000 11 -0.000038 2.000030 1.999950 1.999985 1.999996 11 12 13 14 15 2.000000 2.000000 2.000000 2.000000 2.000000 1 -0.000007 0.000024 0.000017 0.000036 0.000807 2 -0.000229 0.001124 -0.000246 0.004704 0.168555 3 -0.000115 -0.000270 -0.000022 -0.000459 -0.006357 4 -0.003514 -0.007760 0.005360 0.021544 0.326722 5 -0.001237 0.000079 0.000026 -0.000773 -0.011183 6 0.000470 -0.000146 -0.000095 0.000986 0.007714 7 0.212668 0.352340 0.198216 0.202309 1.103628 8 0.013966 1.625455 0.020579 0.005840 0.097558 9 1.777559 0.029298 1.776657 1.765785 0.316636 10 0.000067 -0.000132 -0.000079 -0.000146 -0.004391 11 0.000371 -0.000013 -0.000414 0.000173 0.000312 16 17 18 19 20 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.001923 0.001010 -0.001059 0.000040 -0.001936 2 0.622282 0.180873 0.288715 0.001020 0.261767 3 -0.012333 -0.000514 0.000496 0.000248 0.000331 4 0.384925 0.067438 0.075393 0.001452 0.287806 5 -0.012825 0.001508 -0.000519 0.000076 -0.002073 6 0.004565 -0.000359 -0.000086 -0.000224 -0.000409 7 0.246627 0.166560 0.451772 0.313198 0.780341 8 0.088759 0.400302 1.085955 1.512448 0.540381 9 0.682411 1.186877 0.099271 0.170996 0.127741 10 -0.007604 -0.004128 -0.000016 -0.000016 0.003958 11 0.001272 0.000432 0.000077 0.000763 0.002091 21 22 23 24 25 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.001383 -0.000242 -0.000900 0.000155 0.011704 2 1.197159 0.132090 1.671347 0.073770 0.927536 3 -0.004651 0.001405 0.041669 0.002155 -0.000283 4 0.398694 0.041419 0.122875 -0.000268 0.644931 5 0.001691 0.001825 -0.003645 0.000080 -0.008627 6 -0.000143 0.000038 -0.001420 -0.000197 -0.000181 7 0.271409 1.193022 0.017083 0.078140 0.338518 8 0.057011 0.464230 0.093356 1.834465 0.067304 9 0.030091 0.153767 0.004550 0.009778 0.015906 10 0.047328 0.011412 0.054331 0.001137 0.002998 11 0.000028 0.001035 0.000755 0.000787 0.000195 26 27 28 29 30 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.066503 0.000036 0.000538 0.007305 0.018330 2 1.565367 0.095708 0.252021 0.337234 0.520153 3 0.047773 0.005319 0.003530 -0.000243 -0.048647 4 0.242965 0.807762 1.098240 1.281665 0.550263 5 0.004165 0.021210 0.056398 0.001594 0.005104 6 -0.005540 -0.004213 0.003252 -0.005514 -0.033093 7 0.062202 0.866656 0.468719 0.329708 1.232110 8 0.020981 0.128662 0.076859 0.021030 -0.130725 9 0.002721 0.074045 0.034254 0.021629 -0.073041 10 -0.008063 0.000627 0.005203 0.006123 -0.039415 11 0.000926 0.004189 0.000987 -0.000531 -0.001039 31 32 2.000000 2.000000 1 0.003159 0.011946 2 0.200488 0.444986 3 -0.008855 -0.064213 4 0.885522 -0.041780 5 0.054741 0.011537 6 0.000034 0.010618 7 0.791310 1.150426 8 0.000693 0.056441 9 0.020153 0.442375 10 0.044953 -0.021494 11 0.007804 -0.000841 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 H 1 S 0.06553 0.08898 2 H 1 S 0.05525 0.06816 3 C 2 S 2.00207 1.98851 4 C 2 S 2.08448 1.00055 5 C 2 X 1.99963 1.79669 6 C 2 Y 1.96870 1.73716 7 C 2 Z 1.95405 1.70576 8 C 2 S 0.54259 0.28012 9 C 2 X 0.40482 0.45770 10 C 2 Y 0.01928 0.16194 11 C 2 Z -0.06318 0.12156 12 C 2 XX -0.02321 0.27681 13 C 2 YY -0.07294 0.24608 14 C 2 ZZ -0.02243 0.28219 15 C 2 XY 0.05992 0.07493 16 C 2 XZ 0.06410 0.10482 17 C 2 YZ 0.02816 0.04096 18 H 3 S 0.09676 0.12957 19 H 3 S -0.14026 0.08252 20 C 4 S 2.00272 1.98504 21 C 4 S 2.01774 0.94057 22 C 4 X 1.77847 1.60527 23 C 4 Y 1.73263 1.52069 24 C 4 Z 1.57371 1.43540 25 C 4 S -0.16510 0.20652 26 C 4 X 0.01311 0.24485 27 C 4 Y -0.24151 0.14293 28 C 4 Z 0.17756 0.24885 29 C 4 XX 0.01586 0.30942 30 C 4 YY -0.00339 0.30541 31 C 4 ZZ -0.03875 0.23925 32 C 4 XY 0.03752 0.06283 33 C 4 XZ 0.15798 0.20287 34 C 4 YZ 0.13112 0.14241 35 H 5 S 0.14672 0.15923 36 H 5 S -0.02672 0.07167 37 H 6 S 0.00074 0.00779 38 H 6 S -0.02509 0.02906 39 C 7 S 2.00241 1.98378 40 C 7 S 2.25205 1.13535 41 C 7 X 1.94329 1.64395 42 C 7 Y 1.94382 1.62481 43 C 7 Z 1.92048 1.75356 44 C 7 S 1.07142 0.48129 45 C 7 X 0.34462 0.39565 46 C 7 Y 0.04536 0.27402 47 C 7 Z 0.63397 0.66286 48 C 7 XX -0.00077 0.31377 49 C 7 YY 0.11427 0.42023 50 C 7 ZZ -0.13622 0.25312 51 C 7 XY 0.19576 0.28092 52 C 7 XZ 0.31184 0.34583 53 C 7 YZ 0.19446 0.21935 54 O 8 S 2.00161 1.98808 55 O 8 S 1.75349 1.40215 56 O 8 X 1.92061 1.78820 57 O 8 Y 1.99155 1.82904 58 O 8 Z 1.92235 1.79732 59 O 8 S 0.68490 0.30766 60 O 8 X -0.01825 0.15187 61 O 8 Y -0.10518 0.18233 62 O 8 Z 0.04886 0.21224 63 O 8 XX -0.09874 0.11772 64 O 8 YY -0.07106 0.23662 65 O 8 ZZ -0.09282 0.13146 66 O 8 XY 0.03424 0.06650 67 O 8 XZ 0.04094 0.04197 68 O 8 YZ 0.06523 0.08536 69 O 9 S 2.00156 1.98819 70 O 9 S 1.78814 1.46873 71 O 9 X 2.02471 1.85805 72 O 9 Y 1.98585 1.84334 73 O 9 Z 2.00081 1.89061 74 O 9 S 0.68588 0.35735 75 O 9 X -0.04558 0.17112 76 O 9 Y -0.01550 0.14634 77 O 9 Z 0.22987 0.42021 78 O 9 XX -0.04801 0.20778 79 O 9 YY -0.08574 0.12782 80 O 9 ZZ 0.00517 0.22335 81 O 9 XY 0.05722 0.17200 82 O 9 XZ 0.04782 0.07921 83 O 9 YZ 0.03224 0.04632 84 H 10 S 0.18450 0.20665 85 H 10 S -0.09118 0.09472 86 FE11 S 1.99973 1.99470 87 FE11 S 1.97171 1.79381 88 FE11 X 1.96604 1.90107 89 FE11 Y 1.96621 1.90122 90 FE11 Z 1.96494 1.89992 91 FE11 S 0.08443 0.04747 92 FE11 X 0.03575 0.09217 93 FE11 Y 0.03565 0.09195 94 FE11 Z 0.03680 0.09280 95 FE11 S 0.00749 0.00331 96 FE11 X 0.00329 0.00850 97 FE11 Y 0.00036 0.00666 98 FE11 Z 0.01466 0.01137 99 FE11 S -0.00199 0.01260 100 FE11 X -0.00212 0.00716 101 FE11 Y 0.00056 0.00220 102 FE11 Z -0.00689 0.03407 103 FE11 XX -0.01770 0.05356 104 FE11 YY -0.01786 0.05344 105 FE11 ZZ -0.01674 0.05432 106 FE11 XY 0.00000 0.00000 107 FE11 XZ 0.00004 0.00006 108 FE11 YZ 0.00004 0.00005 109 FE11 XX -0.00065 0.00041 110 FE11 YY -0.00067 0.00051 111 FE11 ZZ -0.00066 0.00104 112 FE11 XY -0.00001 0.00002 113 FE11 XZ 0.00005 0.00069 114 FE11 YZ 0.00001 0.00016 115 FE11 XXX -0.00065 0.00016 116 FE11 YYY -0.00066 0.00014 117 FE11 ZZZ -0.00069 0.00027 118 FE11 XXY -0.00022 0.00003 119 FE11 XXZ -0.00023 0.00008 120 FE11 YYX -0.00022 0.00004 121 FE11 YYZ -0.00021 0.00007 122 FE11 ZZX -0.00023 0.00010 123 FE11 ZZY -0.00022 0.00006 124 FE11 XYZ -0.00000 0.00001 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 0.1987868 2 0.0974157 11.9808132 3 -0.0568425 -0.2357183 0.1692034 4 -0.1214822 -1.6653551 0.2018907 12.3127163 5 -0.0124411 -0.0497576 0.0053880 0.1056635 0.1214493 6 0.0148353 0.0564649 -0.0113751 -0.2168793 -0.0182532 7 0.0425394 0.9406990 -0.1656273 -1.6791052 -0.0556431 8 -0.0012598 -0.0540181 0.0172400 0.1207615 0.0042189 9 -0.0005421 -0.0578079 0.0032066 0.0918588 0.0121584 10 -0.0423704 -0.0781917 0.0316939 0.0454107 0.0081422 11 0.0021331 0.0114990 -0.0025645 -0.0058072 -0.0009282 6 7 8 9 10 6 0.0684716 7 0.1058181 17.5182283 8 -0.0144386 -2.1018373 12.0899012 9 -0.0050677 -1.7065224 0.0186565 12.3135274 10 -0.0031090 -0.0543149 0.0015599 0.0027208 0.1830039 11 -0.0008174 -0.0074837 -0.0030465 -0.0077605 -0.0012298 11 11 10.0351430 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 H 0.120772 0.879228 0.157144 0.842856 2 C 10.946043 -4.946043 10.275778 -4.275778 3 H -0.043505 1.043505 0.212092 0.787908 4 C 9.189672 -3.189672 9.592298 -3.592298 5 H 0.119997 0.880003 0.230903 0.769097 6 H -0.024350 1.024350 0.036848 0.963152 7 C 12.836751 -6.836751 11.788476 -5.788476 8 O 10.077738 -2.077738 10.338513 -2.338513 9 O 10.664428 -2.664428 11.000391 -3.000391 10 H 0.093316 0.906684 0.301366 0.698634 11 FE 10.019137 15.980863 10.066191 15.933809 ------------------------------- 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 1 2 1.090 0.208 2 4 1.523 0.213 2 7 2.501 1.321 2 8 2.898 -0.052 2 9 3.534 0.237 2 10 1.090 0.142 3 4 2.068 0.056 3 7 2.522 -0.161 4 5 1.090 0.228 4 6 1.090 -0.093 4 7 1.524 0.219 4 10 2.236 0.082 7 8 1.249 -0.359 7 9 1.252 0.564 7 10 2.910 -0.083 8 9 2.184 0.053 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 H 0.224 0.224 -0.000 2 C 2.103 2.103 -0.000 3 H -0.109 -0.109 0.000 4 C 0.719 0.719 -0.000 5 H 0.220 0.220 0.000 6 H -0.049 -0.049 -0.000 7 C 1.522 1.522 -0.000 8 O -0.290 -0.290 -0.000 9 O 0.787 0.787 -0.000 10 H 0.142 0.142 0.000 11 FE 0.038 0.038 -0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 85.844905 16.346590 -7.135264 1.00 (A.U.) DX DY DZ /D/ (DEBYE) -89.085125 26.870010 209.356244 229.103020 ...... END OF PROPERTY EVALUATION ...... CPU 0: STEP CPU TIME= 0.04 TOTAL CPU TIME= 5.1 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 5.2 SECONDS, CPU UTILIZATION IS 98.65% ***** FAILURE TO LOCATE STATIONARY POINT, SCF HAS NOT CONVERGED UPDATED HESSIAN, GEOMETRY, AND VECTORS WILL BE PUNCHED FOR RESTART EXECUTION OF GAMESS TERMINATED -ABNORMALLY- AT Tue Aug 4 03:07:06 2020 580000 WORDS OF DYNAMIC MEMORY USED CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 5.1 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 5.2 SECONDS, CPU UTILIZATION IS 98.65% DDI Process 0: error code 911 ddikick.x: application process 0 quit unexpectedly. ddikick.x: Fatal error detected. The error is most likely to be in the application, so check for input errors, disk space, memory needs, application bugs, etc. ddikick.x will now clean up all processes, and exit... DDI Process 1: terminated upon request. DDI Process 2: terminated upon request. DDI Process 3: terminated upon request. ddikick.x: Sending kill signal to DDI processes. ddikick.x: Execution terminated due to error(s). unset echo ----- accounting info ----- Files used on the master node gsk-HP-EliteBook-840-G1 were: -rw-rw-r-- 1 gsk gsk 529 Aug 4 03:06 .//FE_small_opt.com -rw-rw-r-- 1 gsk gsk 252542 Aug 4 03:07 .//FE_small_opt.dat -rw-rw-r-- 1 gsk gsk 665 Aug 4 03:07 .//FE_small_opt.F05 -rw-rw-r-- 1 gsk gsk 68406080 Aug 4 03:07 .//FE_small_opt.F08 -rw-rw-r-- 1 gsk gsk 69306160 Aug 4 03:07 .//FE_small_opt.F08.001 -rw-rw-r-- 1 gsk gsk 69846208 Aug 4 03:07 .//FE_small_opt.F08.002 -rw-rw-r-- 1 gsk gsk 60305360 Aug 4 03:07 .//FE_small_opt.F08.003 -rw-rw-r-- 1 gsk gsk 2355840 Aug 4 03:07 .//FE_small_opt.F10 -rw-rw-r-- 1 gsk gsk 665 Aug 4 03:06 .//FE_small_opt.inp -rw-rw-r-- 1 gsk gsk 275840 Aug 4 03:07 .//FE_small_opt.log ls: No match. ls: No match. ls: No match. Tuesday 04 August 2020 03:07:08 AM IST 0.0u 0.0s 0:07.34 1.7% 0+0k 0+16io 0pf+0w