----- GAMESS execution script 'rungms' ----- This job is running on host PaulDirac under operating system Linux at Thu Jun 20 13:29:11 EDT 2013 Available scratch disk space (Kbyte units) at beginning of the job is Filesystem 1K-blocks Used Available Use% Mounted on /dev/sdb1 709627400 192663636 480335164 29% /mnt/disk2 GAMESS temporary binary files will be written to /mnt/disk2/nikita/scr GAMESS supplementary output files will be written to /mnt/disk2/nikita/scr Copying input file exam31.inp to your run's scratch directory... cp tests/standard/exam31.inp /mnt/disk2/nikita/scr/exam31.F05 unset echo /mnt/disk2/nikita/gamess/ddikick.x /mnt/disk2/nikita/gamess/gamess.00.x exam31 -ddi 1 1 PaulDirac -scr /mnt/disk2/nikita/scr Distributed Data Interface kickoff program. Initiating 1 compute processes on 1 nodes to run the following command: /mnt/disk2/nikita/gamess/gamess.00.x exam31 ****************************************************** * GAMESS VERSION = 1 MAY 2013 (R1) * * FROM IOWA STATE UNIVERSITY * * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, * * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, * * K.A.NGUYEN, S.J.SU, T.L.WINDUS, * * TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY * * J.COMPUT.CHEM. 14, 1347-1363(1993) * **************** 64 BIT INTEL VERSION **************** SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT CONTRIBUTIONS TO THE CODE: IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA, ANDREY ASADCHEV, ROB BELL, PRADIPTA BANDYOPADHYAY, JONATHAN BENTZ, BRETT BODE, GALINA CHABAN, WEI CHEN, CHEOL HO CHOI, PAUL DAY, ALBERT DEFUSCO, TIM DUDLEY, DMITRI FEDOROV, GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN, DAN KEMP, GRANT MERRILL, NORIYUKI MINEZAWA, JONATHAN MULLIN, TAKESHI NAGATA, SEAN NEDD, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON, MIKE PAK, JIM SHOEMAKER, LYUDMILA SLIPCHENKO, SAROM SOK, JIE SONG, TETSUYA TAKETSUGU, SIMON WEBB, SOOHAENG YOO, FEDERICO ZAHARIEV ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS: IOWA STATE UNIVERSITY: JOE IVANIC, LAIMUTIS BYTAUTAS, KLAUS RUEDENBERG UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, TAKAHITO NAKAJIMA, TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA, KIYOSHI YAGI, MAHITO CHIBA, SEIKEN TOKURA, NAOAKI KAWAKAMI UNIVERSITY OF AARHUS: FRANK JENSEN UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH UNIVERSITY OF ALBERTA: TOBY ZENG, MARIUSZ KLOBUKOWSKI UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN MIE UNIVERSITY: HIROAKI UMEDA MICHIGAN STATE UNIVERSITY: KAROL KOWALSKI, MARTA WLOCH, JEFFREY GOUR, JESSE LUTZ, WEI LI, PIOTR PIECUCH UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX: OLIVIER QUINET, BENOIT CHAMPAGNE UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN INSTITUTE FOR MOLECULAR SCIENCE: KAZUYA ISHIMURA, MICHIO KATOUDA, AND SHIGERU NAGASE UNIVERSITY OF NOTRE DAME: DAN CHIPMAN KYUSHU UNIVERSITY: HARUYUKI NAKANO, FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI, HIROTOSHI MORI AND EISAKU MIYOSHI PENNSYLVANIA STATE UNIVERSITY: TZVETELIN IORDANOV, CHET SWALINA, JONATHAN SKONE, SHARON HAMMES-SCHIFFER WASEDA UNIVERSITY: MASATO KOBAYASHI, TOMOKO AKAMA, TSUGUKI TOUMA, TAKESHI YOSHIKAWA, YASUHIRO IKABATA, HIROMI NAKAI NANJING UNIVERSITY: SHUHUA LI UNIVERSITY OF NEBRASKA: PEIFENG SU, DEJUN SI, NANDUN THELLAMUREGE, YALI WANG, HUI LI UNIVERSITY OF ZURICH: ROBERTO PEVERATI, KIM BALDRIDGE N. COPERNICUS UNIVERSITY AND JACKSON STATE UNIVERSITY: MARIA BARYSZ EXECUTION OF GAMESS BEGUN Thu Jun 20 13:29:11 2013 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD>! EXAM31. INPUT CARD>! methanol in PCM water...RHF geometry optimization INPUT CARD>! FINAL E= -115.0425099546, 10 iters, RMS Grad= 0.0019075 INPUT CARD>! FINAL E= -115.0425563049, 7 iters, RMS Grad= 0.0006106 INPUT CARD>! FINAL E= -115.0425615966, 6 iters, RMS Grad= 0.0001950 INPUT CARD>! FINAL E= -115.0425621873, 5 iters, RMS Grad= 0.0000403 INPUT CARD>! FINAL E= -115.0425622070, 4 iters, RMS Grad= 0.0000309 INPUT CARD>! FINAL E= -115.0425622162, 3 iters, RMS Grad= 0.0000033 INPUT CARD>! INPUT CARD>! ------- RESULTS OF PCM CALCULATION ------- INPUT CARD>! FREE ENERGY IN SOLVENT = -115.0425622162 A.U. INPUT CARD>! INTERNAL ENERGY IN SOLVENT = -115.0346408486 A.U. INPUT CARD>! DELTA INTERNAL ENERGY = .0000000000 A.U. INPUT CARD>! ELECTROSTATIC INTERACTION = -.0079213676 A.U. INPUT CARD>! PIEROTTI CAVITATION ENERGY = .0000000000 A.U. INPUT CARD>! DISPERSION FREE ENERGY = .0000000000 A.U. INPUT CARD>! REPULSION FREE ENERGY = .0000000000 A.U. INPUT CARD>! TOTAL INTERACTION = -.0079213676 A.U. INPUT CARD>! TOTAL FREE ENERGY IN SOLVENT = -115.0425622162 A.U. INPUT CARD>! INPUT CARD> $contrl scftyp=rhf runtyp=optimize nzvar=12 $end INPUT CARD> $system timlim=2 mwords=2 $end INPUT CARD> $pcm solvnt=water $end INPUT CARD> $basis gbasis=n31 ngauss=6 ndfunc=1 $end INPUT CARD> $guess guess=huckel $end INPUT CARD> $zmat izmat(1)=1,1,2, 1,2,3, 1,3,4, 1,3,5, 1,3,6, INPUT CARD> 2,1,2,3, 2,2,3,4, 2,2,3,5, 2,2,3,6, INPUT CARD> 3,1,2,3,4, 3,1,2,3,5, 3,1,2,3,6 $end INPUT CARD> $statpt opttol=1d-5 $end INPUT CARD> $data INPUT CARD>Methanol in PCM water...starting at gas phase geom INPUT CARD>Cs INPUT CARD> INPUT CARD>H 1.0 -1.0616171503 0.8036449245 0.0000000000 INPUT CARD>O 8.0 -0.6870131482 -0.0653470836 0.0000000000 INPUT CARD>C 6.0 0.7093551399 0.0291827007 0.0000000000 INPUT CARD>H 1.0 1.0836641283 0.5408321444 0.8835398105 INPUT CARD>H 1.0 1.0975386849 -0.9797829903 0.0000000000 INPUT CARD> $end 2000000 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 --------- Methanol in PCM water...starting at gas phase geom THE POINT GROUP OF THE MOLECULE IS CS THE ORDER OF THE PRINCIPAL AXIS IS 0 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z H 1.0 -2.0061655179 1.5186686987 0.0000000000 O 8.0 -1.2982666001 -0.1234880821 0.0000000000 C 6.0 1.3404868424 0.0551473079 0.0000000000 H 1.0 2.0478282652 1.0220245583 -1.6696481411 H 1.0 2.0478282652 1.0220245583 1.6696481411 H 1.0 2.0740473754 -1.8515213791 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 H 2 O 3 C 4 H 5 H 1 H 0.0000000 0.9462956 * 1.9329083 * 2.3349400 * 2.3349400 * 2 O 0.9462956 * 0.0000000 1.3995643 * 2.0696362 * 2.0696362 * 3 C 1.9329083 * 1.3995643 * 0.0000000 1.0874442 * 1.0874442 * 4 H 2.3349400 * 2.0696362 * 1.0874442 * 0.0000000 1.7670796 * 5 H 2.3349400 * 2.0696362 * 1.0874442 * 1.7670796 * 0.0000000 6 H 2.8004587 * 2.0051978 * 1.0810635 * 1.7587227 * 1.7587227 * 6 H 1 H 2.8004587 * 2 O 2.0051978 * 3 C 1.0810635 * 4 H 1.7587227 * 5 H 1.7587227 * 6 H 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 O 3 S 5 5484.6716600 0.001831074430 3 S 6 825.2349460 0.013950172200 3 S 7 188.0469580 0.068445078098 3 S 8 52.9645000 0.232714335992 3 S 9 16.8975704 0.470192897984 3 S 10 5.7996353 0.358520852987 4 L 11 15.5396162 -0.110777549525 0.070874268231 4 L 12 3.5999336 -0.148026262701 0.339752839147 4 L 13 1.0137618 1.130767015354 0.727158577316 5 L 14 0.2700058 1.000000000000 1.000000000000 6 D 15 0.8000000 1.000000000000 C 7 S 16 3047.5248800 0.001834737132 7 S 17 457.3695180 0.014037322813 7 S 18 103.9486850 0.068842622264 7 S 19 29.2101553 0.232184443216 7 S 20 9.2866630 0.467941348435 7 S 21 3.1639270 0.362311985337 8 L 22 7.8682723 -0.119332419775 0.068999066591 8 L 23 1.8812885 -0.160854151696 0.316423960957 8 L 24 0.5442493 1.143456437840 0.744308290898 9 L 25 0.1687145 1.000000000000 1.000000000000 10 D 26 0.8000000 1.000000000000 H 13 S 27 18.7311370 0.033494604338 13 S 28 2.8253944 0.234726953484 13 S 29 0.6401217 0.813757326146 14 S 30 0.1612778 1.000000000000 H 15 S 31 18.7311370 0.033494604338 15 S 32 2.8253944 0.234726953484 15 S 33 0.6401217 0.813757326146 16 S 34 0.1612778 1.000000000000 TOTAL NUMBER OF BASIS SET SHELLS = 16 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 38 NUMBER OF ELECTRONS = 18 CHARGE OF MOLECULE = 0 SPIN MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 9 NUMBER OF OCCUPIED ORBITALS (BETA ) = 9 TOTAL NUMBER OF ATOMS = 6 THE NUCLEAR REPULSION ENERGY IS 40.7873239319 $CONTRL OPTIONS --------------- SCFTYP=RHF RUNTYP=OPTIMIZE EXETYP=RUN MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE DFTTYP=NONE TDDFT =NONE MULT = 1 ICHARG= 0 NZVAR = 12 COORD =UNIQUE PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F ISPHER= -1 NOSYM = 0 MAXIT = 30 UNITS =ANGS PLTORB= F MOLPLT= F AIMPAC= F FRIEND= NPRINT= 7 IREST = 0 GEOM =INPUT NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06 $SYSTEM OPTIONS --------------- REPLICATED MEMORY= 2000000 WORDS (ON EVERY NODE). DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE, MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 0 WORDS/PROCESSOR. TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 2000000 WORDS. TIMLIM= 2.00 MINUTES, OR 0.0 DAYS. PARALL= F BALTYP= DLB KDIAG= 0 COREFL= F MXSEQ2= 300 MXSEQ3= 150 ** LOOKING UP INTERNALLY STORED DATA FOR SOLVENT=WATER ** OPTICAL AND PHYSICAL CONSTANTS: EPS= 78.390; EPSINF= 1.776; RSOLV= 1.385 A; VMOL= 18.070 ML/MOL; TCE= .25700E-03 1/K; STEN= 71.810 DYN/CM; DSTEN= 0.6500; CMF= 1.2770 ----------------------------------- INPUT FOR PCM SOLVATION CALCULATION ----------------------------------- IEF = -10 ICOMP = 0 IFIELD= 0 ICAV = 0 IDISP = 0 IREP = 0 IDP = 0 SOLVNT=WATER EPS = 78.3900 EPSINF= 1.7760 VMOL = 18.0700 TCE = 0.00025700 STEN = 71.8100 DSTEN = 0.6500 CMF = 1.2770 RSOLV = 1.3850 NESFP = 0 OMEGA = 40.0000 RET =100.0000 FRO = 0.7000 TABS =298.0000 IPRINT= 0 -------------------------------- INPUT FOR ITERATIVE C-PCM METHOD -------------------------------- IPCMIT = 1 MXDIIS = 50 MXITR1 = 50 MXITR2 = 50 THRES = 0.100E-09 IMUL = 3 RCUT(1) = 15.0000 RCUT(2) = 30.0000 IDIRCT = 1 IMGABI = 0 RABI = 4.0000 IMGASC = 0 RASC = 20.0000 THRSLS = 0.500E-03 DENSLS = 0.0100 IEFPOL = 1 REFPOL = 0.0000 INPUT FOR ISOTROPIC DIELECTRICS ------------------------------- EPS= 78.39 INPUT FOR CAVITY DEFINITION --------------------------- ATOM COORDINATES RADIUS 1 -1.0616 0.8036 0.0000 1.2000 2 -0.6870 -0.0653 0.0000 1.5000 3 0.7094 0.0292 0.0000 1.7000 4 1.0837 0.5408 -0.8835 1.2000 5 1.0837 0.5408 0.8835 1.2000 6 1.0975 -0.9798 0.0000 1.2000 ---------------------------- INPUT FOR TESSERA DEFINITION ---------------------------- NTSALL = 60 MTHALL = 4 MTHAUT = 0 AUTFRE = 2.0000 NTSFRZ = 60 KEEPSM = 0 AREAKP = 10.0000 BONDRY = 1.0000 AREATL = 0.0100 SPHERE INITS METHOD 1 60 FIXPVA 2 60 FIXPVA 3 60 FIXPVA 4 60 FIXPVA 5 60 FIXPVA 6 60 FIXPVA ------------------------------ FIXPVA TESSELLATION FOR PCM PEIFENG SU AND HUI LI UNIVERSITY OF NEBRASKA-LINCOLN ------------------------------ ----------------------------- INPUT FOR PCM GRADIENT METHOD ----------------------------- IPCDER = 3 IFAST = 0 FIXPVA GRADIENTS BY PEIFENG SU AND HUI LI PCM DIMENSIONS: MXSP= 2000, MXTS= 360, MEMORY= 33923 ---------------- 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 ORBITAL PRINTING OPTION: NPREO= 1 38 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 --- ENCODED Z MATRIX --- COORD TYPE I J K L M N 1 1 1 2 2 1 2 3 3 1 3 4 4 1 3 5 5 1 3 6 6 2 1 2 3 7 2 2 3 4 8 2 2 3 5 9 2 2 3 6 10 3 1 2 3 4 11 3 1 2 3 5 12 3 1 2 3 6 THE DETERMINANT OF THE G MATRIX IS 10**( -4) -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 1 2 1.7882393 0.9462956 2 STRETCH 2 3 2.6447931 1.3995643 3 STRETCH 3 4 2.0549716 1.0874442 4 STRETCH 3 5 2.0549716 1.0874442 5 STRETCH 3 6 2.0429137 1.0810635 6 BEND 1 2 3 1.9102107 109.4470112 7 BEND 2 3 4 1.9554120 112.0368519 8 BEND 2 3 5 1.9554120 112.0368519 9 BEND 2 3 6 1.8704799 107.1706012 10 TORSION 1 2 3 4 -1.0686029 -61.2264374 11 TORSION 1 2 3 5 1.0686029 61.2264374 12 TORSION 1 2 3 6 3.1415927 180.0000000 ------------------------------------------ THE POINT GROUP IS C1 , NAXIS= 1, ORDER= 1 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A = 38 ..... DONE SETTING UP THE RUN ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 50.00% ----------------------------- STATIONARY POINT LOCATION RUN ----------------------------- OBTAINING INITIAL HESSIAN, HESS=GUESS DIAGONAL GUESS HESSIAN IN INTERNAL COORDS IS 1 0.3698 2 0.3820 3 0.3481 4 0.3481 5 0.3524 6 0.2171 7 0.2213 8 0.2213 9 0.2216 10 0.2500 11 0.2500 12 0.2500 PARAMETERS CONTROLLING GEOMETRY SEARCH ARE METHOD =QA UPHESS =BFGS NNEG = 0 NFRZ = 0 NSTEP = 50 IFOLOW = 1 HESS =GUESS RESTAR = F IHREP = 0 HSSEND = F NPRT = 0 NPUN = 0 OPTTOL = 1.000E-05 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 -1.0616171503 0.8036449245 0.0000000000 O 8.0 -0.6870131482 -0.0653470836 0.0000000000 C 6.0 0.7093551399 0.0291827007 0.0000000000 H 1.0 1.0836641283 0.5408321444 -0.8835398105 H 1.0 1.0836641283 0.5408321444 0.8835398105 H 1.0 1.0975386849 -0.9797829903 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 1 2 1.7882393 0.9462956 2 STRETCH 2 3 2.6447931 1.3995643 3 STRETCH 3 4 2.0549716 1.0874442 4 STRETCH 3 5 2.0549716 1.0874442 5 STRETCH 3 6 2.0429137 1.0810635 6 BEND 1 2 3 1.9102107 109.4470112 7 BEND 2 3 4 1.9554120 112.0368519 8 BEND 2 3 5 1.9554120 112.0368519 9 BEND 2 3 6 1.8704799 107.1706012 10 TORSION 1 2 3 4 -1.0686029 -61.2264374 11 TORSION 1 2 3 5 1.0686029 61.2264374 12 TORSION 1 2 3 6 3.1415927 180.0000000 ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 33.33% ------------- 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 15624 WORDS. SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 9 ORBITALS ARE OCCUPIED ( 2 CORE ORBITALS). 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 16=A 17=A 18=A 19=A ...... END OF INITIAL ORBITAL SELECTION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 33.33% ---------------------- 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 90532 WORDS OF MEMORY. SCHWARZ INEQUALITY OVERHEAD: 741 INTEGRALS, T= 0.01 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 = 232 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 960 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 3802 II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 5512 II,JST,KST,LST = 9 1 1 1 NREC = 2 INTLOC = 45 II,JST,KST,LST = 10 1 1 1 NREC = 3 INTLOC = 894 II,JST,KST,LST = 11 1 1 1 NREC = 5 INTLOC = 9617 II,JST,KST,LST = 12 1 1 1 NREC = 6 INTLOC =12587 II,JST,KST,LST = 13 1 1 1 NREC = 8 INTLOC = 2252 II,JST,KST,LST = 14 1 1 1 NREC = 9 INTLOC = 8499 II,JST,KST,LST = 15 1 1 1 NREC = 11 INTLOC = 1649 II,JST,KST,LST = 16 1 1 1 NREC = 12 INTLOC = 4277 SCHWARZ INEQUALITY TEST SKIPPED 12 INTEGRAL BLOCKS. TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 188418 13 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.08 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 90.00% ------------------------------------- ---- POLARISABLE CONTINUUM MODEL ---- ---- UNIVERSITY OF PISA ---- ------------------------------------- ---------------------------- INPUT FOR TESSERA DEFINITION ---------------------------- NTSALL = 60 MTHALL = 4 MTHAUT = 0 AUTFRE = 2.0000 NTSFRZ = 60 KEEPSM = 0 AREAKP = 10.0000 BONDRY = 1.0000 AREATL = 0.0100 SPHERE INITS METHOD 1 60 FIXPVA 2 60 FIXPVA 3 60 FIXPVA 4 60 FIXPVA 5 60 FIXPVA 6 60 FIXPVA ------------------------------ FIXPVA TESSELLATION FOR PCM PEIFENG SU AND HUI LI UNIVERSITY OF NEBRASKA-LINCOLN ------------------------------ INPUT FOR CAVITY DEFINITION --------------------------- ATOM COORDINATES RADIUS 1 -1.0616 0.8036 0.0000 1.2000 2 -0.6870 -0.0653 0.0000 1.5000 3 0.7094 0.0292 0.0000 1.7000 4 1.0837 0.5408 -0.8835 1.2000 5 1.0837 0.5408 0.8835 1.2000 6 1.0975 -0.9798 0.0000 1.2000 MEMORY USED TO GENERATE CAVITY= 202522 TOTAL NUMBER OF SPHERES= 6 SPHERE CENTER (X,Y,Z) (A) RADIUS (A) AREA(A*A) 1 -1.061617150 0.803644925 0.000000000 1.440000000 8.390093966 2 -0.687013148 -0.065347084 0.000000000 1.800000000 14.345852714 3 0.709355140 0.029182701 0.000000000 2.040000000 11.574530479 4 1.083664128 0.540832144 -0.883539811 1.440000000 7.176548850 5 1.083664128 0.540832144 0.883539811 1.440000000 7.264458866 6 1.097538685 -0.979782990 0.000000000 1.440000000 7.711807544 TOTAL NUMBER OF TESSERAE= 132 SURFACE AREA= 56.46329242(A**2) CAVITY VOLUME= 42.88185880 (A**3) STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 75.00% THE SOLUTE IS ENCLOSED IN ONE CAVITY DONE CHECKING SEPARATION. STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 75.00% ..... DONE GENERATING CAVITY ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 75.00% NUCLEI-NUCLEAR CHARGE POLARIZATION ADJUSTMENT TO VNN= 0.0000000000 -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 40.7873239319 MAXIT = 30 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T DENSITY MATRIX CONV= 1.00E-05 SOSCF WILL OPTIMIZE 261 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF ITERS= 109782 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD 1 0 0 -114.6891083672 -114.6891083672 0.236654914 0.000000000 ---------------START SECOND ORDER SCF--------------- 2 1 0 -115.0217838172 -0.3326754500 0.085446512 0.043828433 3 2 0 -115.0403427957 -0.0185589785 0.033466320 0.013881409 4 3 0 -115.0424550954 -0.0021122997 0.003377442 0.002074978 5 4 0 -115.0425034940 -0.0000483986 0.001559803 0.000688886 6 5 0 -115.0425093799 -0.0000058859 0.000443616 0.000245259 7 6 0 -115.0425099209 -0.0000005410 0.000092842 0.000050948 8 7 0 -115.0425099523 -0.0000000313 0.000029781 0.000010831 9 8 0 -115.0425099545 -0.0000000022 0.000008911 0.000002228 10 9 0 -115.0425099546 -0.0000000001 0.000002752 0.000000761 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.7 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -115.0425099546 AFTER 10 ITERATIONS PCM ASC= -0.0056150262 GCAVP = 0.0000000000 GDISP = 0.0000000000 GREP = 0.0000000000 ------------ EIGENVECTORS ------------ 1 2 3 4 5 -20.5594 -11.2632 -1.3640 -0.9248 -0.6951 A A A A A 1 H 1 S 0.000368 0.000038 0.122911 -0.110099 0.210916 2 H 1 S -0.000250 0.000294 -0.005778 -0.022856 0.084463 3 O 2 S 0.994620 -0.000156 -0.203381 0.058299 0.041067 4 O 2 S 0.021220 0.000162 0.458219 -0.130199 -0.092083 5 O 2 X 0.000630 0.000101 0.047356 0.196261 -0.214792 6 O 2 Y 0.001082 0.000048 0.071528 -0.078336 0.378702 7 O 2 Z -0.000001 0.000000 -0.000056 0.000010 0.000058 8 O 2 S 0.004141 0.001136 0.427862 -0.185117 -0.164084 9 O 2 X -0.000272 -0.000248 0.023261 0.102932 -0.129277 10 O 2 Y -0.000476 -0.000162 0.037065 -0.041928 0.237954 11 O 2 Z 0.000000 0.000000 -0.000120 0.000060 0.000026 12 O 2 XX -0.004240 -0.000827 0.016734 0.016839 -0.015408 13 O 2 YY -0.004106 0.000007 0.021338 -0.016614 0.036354 14 O 2 ZZ -0.003919 0.000068 -0.000634 -0.000328 -0.004693 15 O 2 XY 0.000036 -0.000024 -0.005432 0.012684 -0.005108 16 O 2 XZ 0.000000 0.000000 -0.000003 -0.000012 0.000017 17 O 2 YZ 0.000000 0.000000 -0.000009 0.000010 -0.000046 18 C 3 S -0.000017 0.995733 -0.070057 -0.176760 -0.026779 19 C 3 S 0.000290 0.027624 0.127664 0.342558 0.047771 20 C 3 X -0.000360 -0.000852 -0.097597 0.062979 0.187771 21 C 3 Y -0.000045 -0.000039 -0.002808 -0.014831 0.204005 22 C 3 Z 0.000000 -0.000001 -0.000012 -0.000045 0.000003 23 C 3 S 0.000007 -0.011995 0.049172 0.323436 0.102474 24 C 3 X 0.000179 -0.000531 -0.001831 0.035200 0.053899 25 C 3 Y 0.000267 0.000049 0.004316 0.002453 0.089851 26 C 3 Z 0.000000 0.000000 -0.000014 -0.000141 0.000075 27 C 3 XX 0.000015 -0.001600 0.025282 -0.003231 -0.020732 28 C 3 YY -0.000078 -0.001833 -0.005685 0.013148 0.002321 29 C 3 ZZ -0.000044 -0.001862 -0.006081 0.010840 0.021876 30 C 3 XY -0.000006 0.000019 0.000522 0.001755 -0.005947 31 C 3 XZ 0.000000 0.000000 0.000001 0.000005 -0.000005 32 C 3 YZ 0.000000 0.000000 0.000000 0.000000 -0.000008 33 H 4 S -0.000044 0.000068 0.023490 0.132543 0.110757 34 H 4 S -0.000116 0.002455 0.001939 0.034557 0.060841 35 H 5 S -0.000044 0.000069 0.023484 0.132505 0.110739 36 H 5 S -0.000116 0.002455 0.001938 0.034637 0.060680 37 H 6 S 0.000014 0.000073 0.024553 0.142288 -0.038409 38 H 6 S 0.000020 0.002507 0.005884 0.041316 -0.024937 6 7 8 9 10 -0.6206 -0.5976 -0.4997 -0.4461 0.2376 A A A A A 1 H 1 S 0.000033 -0.036541 0.131952 0.000007 0.059963 2 H 1 S -0.000083 -0.036018 0.082666 -0.000138 1.178951 3 O 2 S -0.000014 0.026374 0.044935 -0.000043 0.078352 4 O 2 S 0.000112 -0.061510 -0.095272 0.000240 -0.068462 5 O 2 X 0.000196 0.394765 0.160449 -0.000132 0.027409 6 O 2 Y 0.000092 0.158909 0.363978 -0.000153 -0.163540 7 O 2 Z 0.358519 -0.000067 0.000127 0.530993 0.000220 8 O 2 S -0.000015 -0.099998 -0.217598 -0.000091 -1.082982 9 O 2 X 0.000158 0.279243 0.134029 -0.000150 0.044004 10 O 2 Y 0.000050 0.114091 0.290358 -0.000100 -0.424093 11 O 2 Z 0.246125 -0.000008 0.000155 0.452525 -0.000063 12 O 2 XX 0.000062 0.013811 0.005906 0.000070 0.031834 13 O 2 YY 0.000038 -0.001071 0.027842 0.000052 0.025223 14 O 2 ZZ -0.000018 -0.006913 -0.007506 -0.000010 0.045515 15 O 2 XY 0.000011 0.027060 0.001849 -0.000004 -0.000831 16 O 2 XZ 0.013490 -0.000033 -0.000008 0.005261 0.000009 17 O 2 YZ 0.014977 -0.000021 -0.000035 0.019535 0.000013 18 C 3 S -0.000027 0.000985 -0.006781 0.000012 0.059853 19 C 3 S 0.000119 0.000990 0.017887 -0.000026 -0.039134 20 C 3 X -0.000141 -0.290386 -0.086514 -0.000006 -0.164296 21 C 3 Y 0.000032 0.233960 -0.333522 0.000050 -0.038403 22 C 3 Z 0.371906 -0.000176 -0.000137 -0.257104 0.000224 23 C 3 S 0.000007 -0.060509 -0.011499 0.000083 -1.164198 24 C 3 X 0.000134 -0.096974 -0.018321 -0.000030 -0.668247 25 C 3 Y 0.000141 0.133816 -0.159178 -0.000002 -0.081872 26 C 3 Z 0.172428 -0.000023 -0.000145 -0.121300 -0.000083 27 C 3 XX 0.000022 0.029409 0.009333 -0.000002 -0.000852 28 C 3 YY 0.000005 -0.029158 0.015668 -0.000004 0.015105 29 C 3 ZZ -0.000012 -0.002800 -0.025092 0.000015 0.009691 30 C 3 XY 0.000002 0.009998 -0.030088 0.000008 0.002698 31 C 3 XZ 0.004748 0.000006 -0.000010 -0.036385 -0.000009 32 C 3 YZ 0.022418 -0.000022 0.000001 -0.022178 0.000005 33 H 4 S -0.176673 0.003860 -0.126813 0.173792 -0.000132 34 H 4 S -0.128497 0.000469 -0.121077 0.177711 0.707177 35 H 5 S 0.176661 0.003689 -0.126932 -0.173731 0.000045 36 H 5 S 0.128253 0.000246 -0.121105 -0.177633 0.706877 37 H 6 S -0.000011 -0.202020 0.210270 -0.000057 0.001864 38 H 6 S 0.000010 -0.136880 0.187722 -0.000078 0.532975 11 12 13 14 15 0.2889 0.3291 0.3376 0.3925 0.7664 A A A A A 1 H 1 S 0.053719 -0.018073 0.000117 0.028334 -0.116386 2 H 1 S 0.856198 -0.073773 -0.000293 1.007494 -0.130585 3 O 2 S 0.064129 0.011015 0.000015 -0.048735 -0.004796 4 O 2 S -0.027750 -0.009527 0.000008 0.035764 0.075326 5 O 2 X -0.036500 -0.069137 -0.000022 0.296952 -0.160210 6 O 2 Y -0.128527 -0.051351 0.000223 -0.119894 -0.061048 7 O 2 Z 0.000063 0.000209 0.079708 0.000006 -0.001838 8 O 2 S -0.989482 -0.182694 -0.000296 0.854325 0.096468 9 O 2 X -0.168742 -0.151944 -0.000233 0.993657 0.038579 10 O 2 Y -0.310203 -0.216111 0.000673 -0.311199 -0.162094 11 O 2 Z -0.000068 0.000694 0.260860 0.000132 -0.001903 12 O 2 XX 0.042577 -0.000869 0.000004 0.010885 0.077476 13 O 2 YY 0.027197 0.003800 0.000018 -0.029677 0.009953 14 O 2 ZZ 0.040866 0.001768 0.000014 -0.027206 0.010553 15 O 2 XY -0.005378 0.011250 -0.000035 0.009624 0.004721 16 O 2 XZ 0.000001 -0.000018 -0.008371 -0.000031 -0.000101 17 O 2 YZ 0.000006 0.000039 0.012867 0.000012 -0.000203 18 C 3 S -0.134710 -0.017483 0.000012 0.060481 -0.007045 19 C 3 S 0.115197 0.008713 -0.000106 -0.032888 0.104768 20 C 3 X 0.046558 -0.041625 -0.000022 0.184099 -0.171828 21 C 3 Y -0.037438 0.338027 -0.000846 0.028772 -0.703328 22 C 3 Z -0.000076 -0.000978 -0.363322 -0.000419 -0.006972 23 C 3 S 2.411787 0.260273 0.000076 -1.015920 -0.169188 24 C 3 X 0.143126 -0.293952 -0.000312 1.596331 0.129401 25 C 3 Y -0.124479 1.481102 -0.004307 0.416322 1.596339 26 C 3 Z 0.000171 -0.004034 -1.518055 -0.000626 0.016023 27 C 3 XX -0.011045 -0.005282 -0.000002 0.010096 -0.034944 28 C 3 YY -0.000212 0.014534 -0.000050 -0.010124 0.099629 29 C 3 ZZ -0.005494 -0.009419 0.000051 -0.021954 -0.073900 30 C 3 XY 0.002984 -0.004778 0.000015 0.005836 -0.047242 31 C 3 XZ -0.000003 -0.000003 -0.000416 -0.000017 -0.000244 32 C 3 YZ 0.000002 0.000016 0.012866 -0.000003 -0.000967 33 H 4 S 0.001921 -0.023078 -0.033564 -0.061873 -0.242463 34 H 4 S -0.981539 -0.977250 -1.679010 -0.282540 -0.116808 35 H 5 S 0.001871 -0.022957 0.033779 -0.062006 -0.250406 36 H 5 S -0.981679 -0.968280 1.684621 -0.280613 -0.123108 37 H 6 S 0.002330 0.059857 -0.000245 -0.039632 0.494328 38 H 6 S -1.234297 1.873333 -0.005148 0.291543 0.325089 16 17 18 19 20 0.7744 0.8004 1.0555 1.1348 1.1420 A A A A A 1 H 1 S 0.001045 -0.084255 0.841800 0.000109 0.038747 2 H 1 S 0.001740 0.206652 -0.370287 0.000258 -0.405438 3 O 2 S 0.000125 0.022598 0.028603 0.000011 -0.014811 4 O 2 S -0.001218 -0.254523 0.058471 0.000661 -0.694681 5 O 2 X 0.000981 -0.236945 -0.188492 -0.000388 0.274712 6 O 2 Y 0.000478 -0.025432 -0.242616 -0.000681 0.527353 7 O 2 Z -0.189069 0.000339 -0.000515 0.196824 0.001239 8 O 2 S 0.000274 0.710561 -0.170228 -0.001002 1.226350 9 O 2 X -0.000563 -0.039790 0.489167 0.000785 -0.505996 10 O 2 Y 0.001693 0.102732 -0.269378 0.000719 -0.582155 11 O 2 Z -0.207116 0.000526 0.000651 -0.276645 -0.001619 12 O 2 XX -0.000408 0.117052 0.081360 0.000272 -0.278902 13 O 2 YY -0.000303 -0.119888 0.137179 0.000255 -0.235319 14 O 2 ZZ -0.000304 -0.109896 -0.044120 0.000209 -0.228815 15 O 2 XY -0.000066 0.003218 -0.149925 -0.000016 -0.016292 16 O 2 XZ -0.009216 0.000039 -0.000030 -0.112887 -0.000038 17 O 2 YZ -0.020214 0.000041 0.000039 -0.016621 -0.000005 18 C 3 S 0.000017 -0.039358 0.002403 0.000048 -0.045168 19 C 3 S 0.000303 0.433098 0.117466 0.000777 -0.402123 20 C 3 X -0.000734 -0.985042 -0.099913 0.000198 -0.007688 21 C 3 Y 0.006910 0.152541 -0.514940 0.000528 -0.500688 22 C 3 Z -0.723343 0.001606 0.000302 -0.883319 -0.001030 23 C 3 S -0.000470 -0.405557 -0.466900 -0.002508 1.349703 24 C 3 X 0.000991 1.191989 0.069443 -0.000315 0.154418 25 C 3 Y -0.015986 -0.390440 0.968708 -0.001056 1.025013 26 C 3 Z 1.699793 -0.003857 -0.000760 1.372565 0.002353 27 C 3 XX 0.000208 -0.055341 -0.113052 -0.000091 0.078929 28 C 3 YY -0.000856 0.017721 0.003707 0.000103 -0.094254 29 C 3 ZZ 0.000900 0.054566 0.080310 0.000107 -0.038606 30 C 3 XY 0.000449 -0.007073 0.148329 -0.000021 0.056192 31 C 3 XZ -0.028179 0.000093 0.000025 0.147574 0.000105 32 C 3 YZ -0.105110 0.000265 0.000054 0.150274 0.000051 33 H 4 S 0.429389 -0.047075 0.337213 -0.660517 -0.130559 34 H 4 S 0.338824 0.020878 -0.460783 1.358651 -0.605055 35 H 5 S -0.424538 -0.045032 0.337274 0.660719 -0.129601 36 H 5 S -0.335731 0.022267 -0.460251 -1.356892 -0.608313 37 H 6 S -0.004956 -0.175156 -0.331466 0.000382 -0.540587 38 H 6 S -0.003046 -0.157962 1.025379 -0.000167 0.610613 21 22 23 24 25 1.1922 1.2221 1.2442 1.2685 1.4061 A A A A A 1 H 1 S 0.617035 0.084141 0.000453 -0.523057 -0.088161 2 H 1 S -0.636991 -0.113291 -0.000339 0.420706 -1.151674 3 O 2 S 0.000464 -0.003358 0.000033 -0.005231 -0.017575 4 O 2 S -0.592858 -0.082062 -0.000570 0.208384 -0.505835 5 O 2 X -0.201448 0.256717 0.000615 -0.532629 0.461098 6 O 2 Y -0.235458 0.050509 0.000839 -0.073536 -0.790208 7 O 2 Z 0.000564 0.000545 -0.928610 -0.000383 -0.000286 8 O 2 S 1.018470 -0.031293 -0.000035 -0.604458 1.072194 9 O 2 X 0.369253 -0.376036 -0.001272 0.472691 -0.994436 10 O 2 Y 0.014108 -0.107396 -0.001303 0.356443 1.326693 11 O 2 Z -0.000773 -0.000684 1.196951 0.000460 0.000419 12 O 2 XX -0.245963 -0.072880 -0.000258 0.020586 -0.154661 13 O 2 YY -0.033607 -0.005646 -0.000045 0.005813 -0.206524 14 O 2 ZZ -0.205527 -0.033212 -0.000281 0.200225 -0.083068 15 O 2 XY -0.005890 0.005743 0.000053 0.043854 0.002571 16 O 2 XZ 0.000031 0.000008 -0.082078 -0.000058 0.000014 17 O 2 YZ 0.000009 -0.000005 0.028734 -0.000040 -0.000111 18 C 3 S -0.081489 0.045375 -0.000069 -0.078928 -0.005538 19 C 3 S -0.625510 -1.338268 -0.001420 -1.179120 -0.175621 20 C 3 X 0.002756 -0.483910 -0.000226 -0.036935 0.048289 21 C 3 Y 0.439356 0.070798 0.000248 -0.242791 -0.239446 22 C 3 Z -0.000033 -0.000174 -0.014811 -0.000102 0.000017 23 C 3 S 1.586188 2.944821 0.004445 2.929258 0.691112 24 C 3 X 0.414273 0.470514 -0.000016 0.451195 -0.372265 25 C 3 Y -0.460937 -0.038838 0.000157 0.025034 0.011683 26 C 3 Z 0.000571 0.000554 -0.538454 0.000097 -0.000274 27 C 3 XX -0.112639 -0.095026 0.000133 -0.186202 0.118875 28 C 3 YY 0.074821 -0.006600 0.000029 -0.183843 -0.160304 29 C 3 ZZ -0.161846 -0.069138 -0.000307 0.070909 0.077972 30 C 3 XY -0.046195 -0.006163 -0.000020 -0.031059 -0.053810 31 C 3 XZ -0.000029 0.000028 0.028846 0.000023 -0.000018 32 C 3 YZ -0.000114 -0.000009 0.117123 0.000009 0.000024 33 H 4 S -0.548194 0.473136 -0.185241 -0.040269 -0.009694 34 H 4 S 0.096677 -0.933649 -0.019280 -0.877389 -0.088251 35 H 5 S -0.548623 0.473292 0.184215 -0.040212 -0.009609 36 H 5 S 0.096584 -0.934308 0.018136 -0.877590 -0.088034 37 H 6 S 0.148448 0.634938 0.000144 -0.529053 -0.239747 38 H 6 S -1.090606 -1.148785 -0.001306 -0.318396 0.262818 26 27 28 29 30 1.7218 1.7739 1.8667 2.0247 2.3883 A A A A A 1 H 1 S 0.097189 0.000037 -0.361287 -0.000003 -0.475585 2 H 1 S -0.042324 0.000010 -0.146300 -0.000112 -0.083854 3 O 2 S 0.093545 0.000002 -0.052635 0.000006 -0.018607 4 O 2 S 1.245116 0.000007 -0.648458 0.000053 -0.502733 5 O 2 X 0.327318 0.000020 -0.106256 0.000041 -0.274822 6 O 2 Y -0.004325 0.000017 -0.036614 -0.000064 -0.147834 7 O 2 Z 0.000229 0.021727 -0.000118 0.053966 -0.000007 8 O 2 S -3.842070 -0.000056 1.965957 -0.000189 1.063429 9 O 2 X -1.532191 -0.000081 0.496840 -0.000173 0.266871 10 O 2 Y -0.060550 -0.000081 0.478348 0.000195 0.714974 11 O 2 Z -0.000381 0.121287 0.000251 -0.150185 -0.000059 12 O 2 XX 0.586592 0.000031 -0.200331 0.000060 0.053988 13 O 2 YY 0.301189 0.000033 -0.543636 -0.000129 0.197955 14 O 2 ZZ 0.189195 -0.000069 0.207558 0.000130 -0.551616 15 O 2 XY -0.264295 0.000063 -0.450743 -0.000101 0.287199 16 O 2 XZ 0.000085 -0.511556 -0.000094 -0.237691 -0.000138 17 O 2 YZ -0.000083 -0.158815 -0.000152 0.935634 0.000022 18 C 3 S -0.073717 0.000004 0.025425 -0.000004 0.011710 19 C 3 S -0.909194 0.000020 0.242065 -0.000074 -0.080420 20 C 3 X -0.147404 0.000016 0.106134 0.000005 0.185244 21 C 3 Y 0.101912 -0.000021 0.110859 0.000009 -0.106749 22 C 3 Z -0.000067 0.207199 0.000046 0.041043 0.000009 23 C 3 S 4.014397 -0.000024 -1.389070 0.000281 -0.509916 24 C 3 X -1.006404 -0.000046 0.400446 -0.000115 -0.041254 25 C 3 Y -0.197990 0.000007 0.029748 0.000017 -0.662536 26 C 3 Z 0.000268 -0.158218 -0.000184 0.344383 0.000170 27 C 3 XX 0.173288 0.000045 -0.131798 0.000017 0.374447 28 C 3 YY 0.034111 -0.000052 0.283939 -0.000040 0.391109 29 C 3 ZZ -0.255114 0.000022 -0.144396 0.000028 -0.833225 30 C 3 XY 0.254615 -0.000064 0.518386 0.000026 0.195299 31 C 3 XZ 0.000034 0.613258 0.000039 0.130021 -0.000040 32 C 3 YZ -0.000083 -0.402379 -0.000008 0.176307 0.000176 33 H 4 S -0.386184 0.133770 0.036049 0.189578 0.408464 34 H 4 S -0.354682 -0.172378 0.144719 0.121937 0.106588 35 H 5 S -0.386212 -0.133757 0.036033 -0.189678 0.408250 36 H 5 S -0.354866 0.172416 0.144912 -0.121975 0.106533 37 H 6 S -0.272927 -0.000001 0.238909 0.000009 -0.303919 38 H 6 S -0.568412 0.000015 0.133767 0.000010 -0.103166 31 32 33 34 35 2.4571 2.4776 2.7049 2.7547 2.8194 A A A A A 1 H 1 S -0.304452 0.000151 -0.128288 0.000152 -1.181266 2 H 1 S 0.011001 0.000013 -0.108200 0.000040 0.025626 3 O 2 S -0.029062 0.000011 -0.008665 0.000016 -0.069006 4 O 2 S 0.285252 0.000080 -0.103249 0.000036 -0.619532 5 O 2 X 0.376836 -0.000048 0.010201 -0.000020 -0.012521 6 O 2 Y -0.055842 0.000042 -0.042767 0.000008 0.009175 7 O 2 Z 0.000056 0.129389 -0.000014 -0.032619 -0.000050 8 O 2 S -0.024835 -0.000334 0.321037 -0.000283 2.157325 9 O 2 X -0.384250 -0.000006 -0.030244 0.000000 0.421855 10 O 2 Y 0.410544 -0.000254 0.316873 -0.000134 0.637950 11 O 2 Z -0.000118 -0.366457 0.000045 0.234828 0.000088 12 O 2 XX -0.307946 0.000126 -0.049673 -0.000035 0.098608 13 O 2 YY 0.362708 -0.000081 0.265011 -0.000081 0.494310 14 O 2 ZZ 0.022621 0.000012 -0.267886 0.000199 -0.945762 15 O 2 XY 0.195506 -0.000094 0.529846 0.000013 -0.721154 16 O 2 XZ -0.000161 -0.553114 0.000140 0.724119 0.000122 17 O 2 YZ -0.000045 -0.319086 0.000042 -0.038816 0.000036 18 C 3 S -0.002271 -0.000003 -0.000347 0.000002 0.036479 19 C 3 S 0.158939 -0.000085 -0.011262 -0.000027 0.029838 20 C 3 X -0.142484 0.000016 0.039561 -0.000025 0.269220 21 C 3 Y -0.104696 0.000077 0.074759 -0.000014 0.085932 22 C 3 Z 0.000061 0.172158 0.000015 0.048233 0.000013 23 C 3 S 0.144530 0.000198 -0.043542 0.000072 -1.211041 24 C 3 X 0.299219 -0.000128 0.043067 -0.000077 0.476938 25 C 3 Y -0.443407 0.000229 0.016594 -0.000020 0.052066 26 C 3 Z 0.000194 0.676225 -0.000052 -0.082387 -0.000085 27 C 3 XX -0.728180 0.000119 -0.126730 0.000124 -0.297558 28 C 3 YY 0.847246 -0.000332 -0.400736 0.000068 -0.056477 29 C 3 ZZ 0.006390 0.000205 0.514652 -0.000149 0.404247 30 C 3 XY 0.044757 -0.000035 0.907932 -0.000118 -0.155112 31 C 3 XZ 0.000022 -0.102419 0.000146 0.905054 0.000127 32 C 3 YZ 0.000253 0.883097 0.000038 0.468065 0.000033 33 H 4 S -0.063022 0.547212 -0.301746 0.420028 -0.026595 34 H 4 S 0.047449 0.067999 0.118156 -0.206926 0.116750 35 H 5 S -0.063376 -0.547412 -0.301856 -0.419907 -0.026674 36 H 5 S 0.047427 -0.068045 0.118260 0.206899 0.116874 37 H 6 S -0.593441 0.000227 0.549226 -0.000094 0.167907 38 H 6 S -0.058984 0.000011 -0.207122 0.000026 0.086740 36 37 38 3.1631 4.1287 4.6451 A A A 1 H 1 S 0.469806 0.102273 -0.004368 2 H 1 S 0.120872 -0.554818 0.066656 3 O 2 S -0.062830 -0.501696 0.067192 4 O 2 S -0.528861 0.043389 -0.030329 5 O 2 X 0.025120 -0.140237 0.134489 6 O 2 Y 0.042492 -0.092626 0.021191 7 O 2 Z -0.000015 -0.000035 0.000001 8 O 2 S 1.952465 4.638942 -0.762879 9 O 2 X 1.522552 0.614056 0.091632 10 O 2 Y -0.262269 0.280726 -0.032283 11 O 2 Z 0.000016 0.000045 -0.000002 12 O 2 XX 1.132634 -1.526663 0.590988 13 O 2 YY -0.913093 -1.696920 0.164313 14 O 2 ZZ -0.473679 -1.735579 0.167862 15 O 2 XY 0.323727 -0.007574 0.033041 16 O 2 XZ 0.000040 0.000016 0.000003 17 O 2 YZ -0.000010 0.000004 -0.000001 18 C 3 S 0.056875 -0.061464 -0.477972 19 C 3 S -0.453351 0.518638 2.909521 20 C 3 X 0.853639 -0.000181 0.141683 21 C 3 Y 0.048492 -0.030811 0.019476 22 C 3 Z 0.000000 -0.000006 -0.000007 23 C 3 S -1.538458 -1.170081 2.286147 24 C 3 X 0.760970 0.577169 0.141188 25 C 3 Y 0.118421 0.141628 -0.024892 26 C 3 Z -0.000014 -0.000010 0.000019 27 C 3 XX -0.855546 -0.111127 -2.066491 28 C 3 YY 0.483815 -0.274682 -1.826164 29 C 3 ZZ 0.417098 -0.254718 -1.830601 30 C 3 XY -0.132219 0.031392 -0.025389 31 C 3 XZ 0.000015 0.000017 0.000008 32 C 3 YZ -0.000001 0.000004 0.000006 33 H 4 S -0.004215 0.108517 0.122242 34 H 4 S 0.083027 0.012545 -0.512880 35 H 5 S -0.004212 0.108511 0.122231 36 H 5 S 0.083032 0.012554 -0.512894 37 H 6 S -0.055810 0.144403 0.115122 38 H 6 S 0.149754 0.083582 -0.533161 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.66 TOTAL CPU TIME = 0.8 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.8 SECONDS, CPU UTILIZATION IS 92.59% ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- --------------------------------------- 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 -0.000008 0.000014 0.108888 0.073238 0.260741 2 2.000023 -0.000026 1.647462 0.382363 1.040766 3 -0.000010 1.998519 0.225754 1.080888 0.482475 4 -0.000003 0.000493 0.005200 0.145770 0.102564 5 -0.000003 0.000493 0.005197 0.145787 0.102445 6 0.000001 0.000507 0.007499 0.171955 0.011009 6 7 8 9 2.000000 2.000000 2.000000 2.000000 1 0.000000 0.011257 0.081213 0.000000 2 0.691561 0.936663 0.801392 1.271991 3 0.805727 0.727490 0.557597 0.300022 4 0.251454 -0.000006 0.124869 0.214057 5 0.251258 0.000005 0.125088 0.213929 6 0.000000 0.324592 0.309840 0.000000 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 H 1 S 0.46243 0.43336 2 H 1 S 0.07291 0.19087 3 O 2 S 1.99527 1.97719 4 O 2 S 0.89165 0.70043 5 O 2 X 0.83169 0.77914 6 O 2 Y 0.93453 0.88836 7 O 2 Z 1.14772 1.12848 8 O 2 S 0.91444 0.45536 9 O 2 X 0.53653 0.57467 10 O 2 Y 0.63777 0.66896 11 O 2 Z 0.81231 0.81469 12 O 2 XX 0.02488 0.18814 13 O 2 YY 0.03147 0.19088 14 O 2 ZZ 0.00293 0.16431 15 O 2 XY 0.00748 0.01524 16 O 2 XZ 0.00237 0.00680 17 O 2 YZ 0.00114 0.00116 18 C 3 S 1.99648 1.98030 19 C 3 S 0.63698 0.34871 20 C 3 X 0.54394 0.50154 21 C 3 Y 0.73258 0.65547 22 C 3 Z 0.72199 0.64338 23 C 3 S 0.58182 0.32859 24 C 3 X 0.12269 0.26898 25 C 3 Y 0.37771 0.48471 26 C 3 Z 0.35512 0.48316 27 C 3 XX 0.02420 0.16571 28 C 3 YY 0.02184 0.15664 29 C 3 ZZ 0.02044 0.15573 30 C 3 XY 0.01402 0.02767 31 C 3 XZ 0.01802 0.03673 32 C 3 YZ 0.01062 0.01583 33 H 4 S 0.53682 0.50289 34 H 4 S 0.30758 0.35786 35 H 5 S 0.53678 0.50283 36 H 5 S 0.30742 0.35777 37 H 6 S 0.53584 0.50200 38 H 6 S 0.28956 0.34548 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 0.2964173 2 0.2655451 8.4128597 3 -0.0244966 0.2066944 4.8024670 4 -0.0035334 -0.0378139 0.3962856 0.5625785 5 -0.0035278 -0.0377699 0.3963287 -0.0401147 0.5621998 6 0.0049379 -0.0373216 0.4011826 -0.0330018 -0.0329174 6 6 0.5225234 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 H 0.535342 0.464658 0.624234 0.375766 2 O 8.772194 -0.772194 8.553809 -0.553809 3 C 6.178462 -0.178462 6.253129 -0.253129 4 H 0.844400 0.155600 0.860752 0.139248 5 H 0.844199 0.155801 0.860600 0.139400 6 H 0.825403 0.174597 0.847476 0.152524 ------------------------------- 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 0.946 0.752 2 3 1.400 0.868 3 4 1.087 0.954 3 5 1.087 0.954 3 6 1.081 0.959 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 H 0.753 0.753 0.000 2 O 1.605 1.605 0.000 3 C 3.732 3.732 0.000 4 H 0.928 0.928 0.000 5 H 0.928 0.928 0.000 6 H 0.929 0.929 0.000 **** A SOLVENT MODEL IS IN USE IN THIS RUN **** ELECTRICAL PROPERTIES (MOMENTS, DENSITY, FIELD/GRADIENT, AND/OR POTENTIAL) ARE COMPUTED USING THE SOLVATED SYSTEM'S DENSITY MATRIX, BUT ONLY WITH AO INTEGRAL CONTRIBUTIONS FROM THE QUANTUM SOLUTE. THE ONE EXCEPTION IS THE DIPOLE, WHICH IS ALSO PRINTED FOR THE TOTAL SYSTEM. ---------------------------- SOLUTE ELECTROSTATIC MOMENTS ---------------------------- POINT 1 X Y Z (BOHR) CHARGE -0.015103 0.012839 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 1.098925 1.860712 0.003765 2.160995 ---------------------------- SYSTEM ELECTROSTATIC MOMENTS ---------------------------- POINT 1 X Y Z (BOHR) CHARGE -0.015103 0.012839 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 1.098925 1.860712 0.003765 2.160995 INCLUDING PCM SURFACE CHARGES, TOTAL CHARGE= -0.005615, AND TOTAL DIPOLE IS DX DY DZ /D/ (DEBYE) -0.032815 0.082996 -0.025614 0.092851 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.8 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.8 SECONDS, CPU UTILIZATION IS 92.68% .... DONE WITH PCM CONTRIBUTION TO GRADIENT .... STEP CPU TIME = 0.09 TOTAL CPU TIME = 0.8 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.9 SECONDS, CPU UTILIZATION IS 93.41% BEGINNING ONE ELECTRON GRADIENT... ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.9 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.9 SECONDS, CPU UTILIZATION IS 93.48% ---------------------- GRADIENT OF THE ENERGY ---------------------- THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 80435 WORDS. USING 1055955 WORDS FOR 2E- DERIVATIVE INTEGRAL CONTRIBUTIONS. THE COARSE/FINE SCHWARZ SCREENINGS SKIPPED 12/ 147 BLOCKS. THE NUMBER OF GRADIENT INTEGRAL BLOCKS COMPUTED WAS 9023 ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.17 TOTAL CPU TIME = 1.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.1 SECONDS, CPU UTILIZATION IS 94.50% NSERCH= 0 ENERGY= -115.0425100 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 H 1.0 0.0005426 -0.0025043 -0.0000332 2 O 8.0 0.0041199 0.0024309 -0.0003360 3 C 6.0 -0.0057337 -0.0006269 0.0003837 4 H 1.0 0.0007754 0.0001987 -0.0007569 5 H 1.0 0.0007738 0.0002433 0.0007598 6 H 1.0 -0.0004779 0.0002584 -0.0000174 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ---------------------------------------------------------------- 1 STRETCH 1 2 0.9462956 -0.0025145 2 STRETCH 2 3 1.3995643 -0.0046468 3 STRETCH 3 4 1.0874442 0.0009907 4 STRETCH 3 5 1.0874442 0.0009828 5 STRETCH 3 6 1.0810635 -0.0004127 6 BEND 1 2 3 109.4470112 0.0008817 7 BEND 2 3 4 112.0368519 0.0008694 8 BEND 2 3 5 112.0368519 0.0009819 9 BEND 2 3 6 107.1706012 -0.0007217 10 TORSION 1 2 3 4 -61.2264374 -0.0004644 11 TORSION 1 2 3 5 61.2264374 0.0003648 12 TORSION 1 2 3 6 180.0000000 0.0001014 NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, SO THE FOLLOWING GRADIENTS ARE CARTESIAN. MAXIMUM GRADIENT = 0.0057337 RMS GRADIENT = 0.0019075 NSERCH: 0 E= -115.0425099546 GRAD. MAX= 0.0057337 R.M.S.= 0.0019075 FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.016721 RADIUS OF STEP TAKEN= 0.01672 CURRENT TRUST RADIUS= 0.30000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00001955 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 1 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ H 1.0 -1.0620511859 0.8084411446 0.0000391879 O 8.0 -0.6899254323 -0.0655269169 0.0000205295 C 6.0 0.7129031782 0.0288644953 -0.0000732485 H 1.0 1.0827329967 0.5417829472 -0.8829108278 H 1.0 1.0823594974 0.5415142917 0.8830915316 H 1.0 1.1041826476 -0.9795692596 0.0003264475 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 1 2 1.7950385 0.9498935 2 STRETCH 2 3 2.6569560 1.4060007 3 STRETCH 3 4 2.0521255 1.0859381 4 STRETCH 3 5 2.0521483 1.0859502 5 STRETCH 3 6 2.0440847 1.0816831 6 BEND 1 2 3 1.9061496 109.2143290 7 BEND 2 3 4 1.9514829 111.8117328 8 BEND 2 3 5 1.9509741 111.7825844 9 BEND 2 3 6 1.8737362 107.3571751 10 TORSION 1 2 3 4 -1.0667452 -61.1200005 11 TORSION 1 2 3 5 1.0671436 61.1428239 12 TORSION 1 2 3 6 3.1411871 179.9767640 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 H 2 O 3 C 4 H 5 H 1 H 0.0000000 0.9498935 * 1.9386085 * 2.3346962 * 2.3344225 * 2 O 0.9498935 * 0.0000000 1.4060007 * 2.0714031 * 2.0710643 * 3 C 1.9386085 * 1.4060007 * 0.0000000 1.0859381 * 1.0859502 * 4 H 2.3346962 * 2.0714031 * 1.0859381 * 0.0000000 1.7660024 * 5 H 2.3344225 * 2.0710643 * 1.0859502 * 1.7660024 * 0.0000000 6 H 2.8088343 * 2.0135286 * 1.0816831 * 1.7592841 * 1.7588194 * 6 H 1 H 2.8088343 * 2 O 2.0135286 * 3 C 1.0816831 * 4 H 1.7592841 * 5 H 1.7588194 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.1 SECONDS, CPU UTILIZATION IS 94.50% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 260809 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.06 TOTAL CPU TIME = 1.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.2 SECONDS, CPU UTILIZATION IS 93.97% ---------------------------- INPUT FOR TESSERA DEFINITION ---------------------------- NTSALL = 60 MTHALL = 4 MTHAUT = 0 AUTFRE = 2.0000 NTSFRZ = 60 KEEPSM = 0 AREAKP = 10.0000 BONDRY = 1.0000 AREATL = 0.0100 SPHERE INITS METHOD 1 60 FIXPVA 2 60 FIXPVA 3 60 FIXPVA 4 60 FIXPVA 5 60 FIXPVA 6 60 FIXPVA ------------------------------ FIXPVA TESSELLATION FOR PCM PEIFENG SU AND HUI LI UNIVERSITY OF NEBRASKA-LINCOLN ------------------------------ INPUT FOR CAVITY DEFINITION --------------------------- ATOM COORDINATES RADIUS 1 -1.0621 0.8084 0.0000 1.2000 2 -0.6899 -0.0655 0.0000 1.5000 3 0.7129 0.0289 -0.0001 1.7000 4 1.0827 0.5418 -0.8829 1.2000 5 1.0824 0.5415 0.8831 1.2000 6 1.1042 -0.9796 0.0003 1.2000 MEMORY USED TO GENERATE CAVITY= 202522 TOTAL NUMBER OF SPHERES= 6 SPHERE CENTER (X,Y,Z) (A) RADIUS (A) AREA(A*A) 1 -1.062051186 0.808441145 0.000039188 1.440000000 8.419928398 2 -0.689925432 -0.065526917 0.000020530 1.800000000 14.420193429 3 0.712903178 0.028864495 -0.000073249 2.040000000 11.560314149 4 1.082732997 0.541782947 -0.882910828 1.440000000 7.166530410 5 1.082359497 0.541514292 0.883091532 1.440000000 7.237180988 6 1.104182648 -0.979569260 0.000326447 1.440000000 7.699090516 TOTAL NUMBER OF TESSERAE= 132 SURFACE AREA= 56.50323789(A**2) CAVITY VOLUME= 42.92435361 (A**3) STEP CPU TIME = 0.01 TOTAL CPU TIME = 1.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.2 SECONDS, CPU UTILIZATION IS 93.22% THE SOLUTE IS ENCLOSED IN ONE CAVITY DONE CHECKING SEPARATION. STEP CPU TIME = 0.00 TOTAL CPU TIME = 1.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.2 SECONDS, CPU UTILIZATION IS 93.22% ..... DONE SETTING UP PCM CALCULATION ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.2 SECONDS, CPU UTILIZATION IS 93.22% NUCLEI-NUCLEAR CHARGE POLARIZATION ADJUSTMENT TO VNN= 0.0000000000 -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -115.0425279020 -115.0425279020 0.002447233 0.001215195 2 1 0 -115.0425533617 -0.0000254597 0.000988346 0.000515042 3 2 0 -115.0425559827 -0.0000026209 0.000286994 0.000210272 4 3 0 -115.0425562893 -0.0000003066 0.000080896 0.000022866 5 4 0 -115.0425563031 -0.0000000138 0.000038408 0.000009348 6 5 0 -115.0425563048 -0.0000000017 0.000003580 0.000001929 7 6 0 -115.0425563049 -0.0000000001 0.000001241 0.000000624 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.5 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -115.0425563049 AFTER 7 ITERATIONS PCM ASC= -0.0055849469 GCAVP = 0.0000000000 GDISP = 0.0000000000 GREP = 0.0000000000 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.47 TOTAL CPU TIME = 1.6 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.7 SECONDS, CPU UTILIZATION IS 94.01% .... DONE WITH PCM CONTRIBUTION TO GRADIENT .... STEP CPU TIME = 0.09 TOTAL CPU TIME = 1.7 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.8 SECONDS, CPU UTILIZATION IS 94.32% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 1.7 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.8 SECONDS, CPU UTILIZATION IS 94.35% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.16 TOTAL CPU TIME = 1.8 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.9 SECONDS, CPU UTILIZATION IS 94.33% NSERCH= 1 ENERGY= -115.0425563 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 H 1.0 -0.0010880 0.0012957 -0.0000285 2 O 8.0 0.0012186 -0.0009580 -0.0003169 3 C 6.0 -0.0010222 -0.0000834 0.0002842 4 H 1.0 0.0003015 -0.0000700 -0.0001259 5 H 1.0 0.0002705 -0.0000731 0.0001519 6 H 1.0 0.0003196 -0.0001111 0.0000352 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ---------------------------------------------------------------- 1 STRETCH 1 2 0.9498935 0.0016164 2 STRETCH 2 3 1.4060007 -0.0001517 3 STRETCH 3 4 1.0859381 0.0001890 4 STRETCH 3 5 1.0859502 0.0001659 5 STRETCH 3 6 1.0816831 0.0002172 6 BEND 1 2 3 109.2143290 0.0008917 7 BEND 2 3 4 111.8117328 0.0004434 8 BEND 2 3 5 111.7825844 0.0004996 9 BEND 2 3 6 107.3571751 0.0005347 10 TORSION 1 2 3 4 -61.1200005 -0.0002767 11 TORSION 1 2 3 5 61.1428239 0.0002702 12 TORSION 1 2 3 6 179.9767640 -0.0000002 NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, SO THE FOLLOWING GRADIENTS ARE CARTESIAN. MAXIMUM GRADIENT = 0.0012926 RMS GRADIENT = 0.0006106 NSERCH: 1 E= -115.0425563049 GRAD. MAX= 0.0012926 R.M.S.= 0.0006106 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000463502 PREDICTED ENERGY CHANGE WAS -0.0000474172 RATIO= 0.977 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.007831 RADIUS OF STEP TAKEN= 0.00783 CURRENT TRUST RADIUS= 0.05000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00001954 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 2 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ H 1.0 -1.0577576156 0.8084745342 0.0000503025 O 8.0 -0.6903785391 -0.0656292227 0.0000325742 C 6.0 0.7136366766 0.0288346499 -0.0001014274 H 1.0 1.0805707715 0.5430303139 -0.8827743594 H 1.0 1.0799295895 0.5427651517 0.8830515995 H 1.0 1.1029387021 -0.9801218446 0.0003631604 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 1 2 1.7917799 0.9481692 2 STRETCH 2 3 2.6592025 1.4071895 3 STRETCH 3 4 2.0511575 1.0854259 4 STRETCH 3 5 2.0512489 1.0854742 5 STRETCH 3 6 2.0436576 1.0814571 6 BEND 1 2 3 1.9014928 108.9475109 7 BEND 2 3 4 1.9489135 111.6645208 8 BEND 2 3 5 1.9480775 111.6166186 9 BEND 2 3 6 1.8718619 107.2497846 10 TORSION 1 2 3 4 -1.0653738 -61.0414234 11 TORSION 1 2 3 5 1.0658587 61.0692026 12 TORSION 1 2 3 6 3.1411262 179.9732731 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 H 2 O 3 C 4 H 5 H 1 H 0.0000000 0.9481692 * 1.9353749 * 2.3285807 * 2.3280892 * 2 O 0.9481692 * 0.0000000 1.4071895 * 2.0702840 * 2.0697481 * 3 C 1.9353749 * 1.4071895 * 0.0000000 1.0854259 * 1.0854742 * 4 H 2.3285807 * 2.0702840 * 1.0854259 * 0.0000000 1.7658261 * 5 H 2.3280892 * 2.0697481 * 1.0854742 * 1.7658261 * 0.0000000 6 H 2.8049395 * 2.0130285 * 1.0814571 * 1.7608023 * 1.7603560 * 6 H 1 H 2.8049395 * 2 O 2.0130285 * 3 C 1.0814571 * 4 H 1.7608023 * 5 H 1.7603560 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1.8 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.9 SECONDS, CPU UTILIZATION IS 94.33% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 261111 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.07 TOTAL CPU TIME = 1.9 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.0 SECONDS, CPU UTILIZATION IS 94.53% ---------------------------- INPUT FOR TESSERA DEFINITION ---------------------------- NTSALL = 60 MTHALL = 4 MTHAUT = 0 AUTFRE = 2.0000 NTSFRZ = 60 KEEPSM = 0 AREAKP = 10.0000 BONDRY = 1.0000 AREATL = 0.0100 SPHERE INITS METHOD 1 60 FIXPVA 2 60 FIXPVA 3 60 FIXPVA 4 60 FIXPVA 5 60 FIXPVA 6 60 FIXPVA ------------------------------ FIXPVA TESSELLATION FOR PCM PEIFENG SU AND HUI LI UNIVERSITY OF NEBRASKA-LINCOLN ------------------------------ INPUT FOR CAVITY DEFINITION --------------------------- ATOM COORDINATES RADIUS 1 -1.0578 0.8085 0.0001 1.2000 2 -0.6904 -0.0656 0.0000 1.5000 3 0.7136 0.0288 -0.0001 1.7000 4 1.0806 0.5430 -0.8828 1.2000 5 1.0799 0.5428 0.8831 1.2000 6 1.1029 -0.9801 0.0004 1.2000 MEMORY USED TO GENERATE CAVITY= 202522 TOTAL NUMBER OF SPHERES= 6 SPHERE CENTER (X,Y,Z) (A) RADIUS (A) AREA(A*A) 1 -1.057757616 0.808474534 0.000050303 1.440000000 8.376991942 2 -0.690378539 -0.065629223 0.000032574 1.800000000 14.472944199 3 0.713636677 0.028834650 -0.000101427 2.040000000 11.558664701 4 1.080570772 0.543030314 -0.882774359 1.440000000 7.164571177 5 1.079929589 0.542765152 0.883051600 1.440000000 7.224681705 6 1.102938702 -0.980121845 0.000363160 1.440000000 7.709257562 TOTAL NUMBER OF TESSERAE= 132 SURFACE AREA= 56.50711129(A**2) CAVITY VOLUME= 42.92635813 (A**3) STEP CPU TIME = 0.00 TOTAL CPU TIME = 1.9 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.0 SECONDS, CPU UTILIZATION IS 93.60% THE SOLUTE IS ENCLOSED IN ONE CAVITY DONE CHECKING SEPARATION. STEP CPU TIME = 0.00 TOTAL CPU TIME = 1.9 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.0 SECONDS, CPU UTILIZATION IS 93.60% ..... DONE SETTING UP PCM CALCULATION ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1.9 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.0 SECONDS, CPU UTILIZATION IS 93.60% NUCLEI-NUCLEAR CHARGE POLARIZATION ADJUSTMENT TO VNN= 0.0000000000 -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -115.0425568113 -115.0425568113 0.000823868 0.000460538 2 1 0 -115.0425612456 -0.0000044343 0.000236456 0.000206867 3 2 0 -115.0425615773 -0.0000003317 0.000064964 0.000039134 4 3 0 -115.0425615946 -0.0000000173 0.000021437 0.000016184 5 4 0 -115.0425615965 -0.0000000019 0.000005334 0.000003493 6 5 0 -115.0425615966 -0.0000000001 0.000001318 0.000000766 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.4 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -115.0425615966 AFTER 6 ITERATIONS PCM ASC= -0.0055412208 GCAVP = 0.0000000000 GDISP = 0.0000000000 GREP = 0.0000000000 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.40 TOTAL CPU TIME = 2.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.4 SECONDS, CPU UTILIZATION IS 94.26% .... DONE WITH PCM CONTRIBUTION TO GRADIENT .... STEP CPU TIME = 0.09 TOTAL CPU TIME = 2.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.5 SECONDS, CPU UTILIZATION IS 94.09% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 2.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.6 SECONDS, CPU UTILIZATION IS 94.12% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.16 TOTAL CPU TIME = 2.6 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.7 SECONDS, CPU UTILIZATION IS 94.12% NSERCH= 2 ENERGY= -115.0425616 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 H 1.0 0.0001650 -0.0003606 -0.0000236 2 O 8.0 -0.0002089 0.0003503 -0.0002974 3 C 6.0 0.0004651 0.0002068 0.0002289 4 H 1.0 -0.0001248 -0.0000003 0.0000843 5 H 1.0 -0.0001811 0.0000111 -0.0000296 6 H 1.0 -0.0001152 -0.0002073 0.0000373 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ---------------------------------------------------------------- 1 STRETCH 1 2 0.9481692 -0.0003976 2 STRETCH 2 3 1.4071895 0.0000453 3 STRETCH 3 4 1.0854259 -0.0000943 4 STRETCH 3 5 1.0854742 -0.0000954 5 STRETCH 3 6 1.0814571 0.0001507 6 BEND 1 2 3 108.9475109 -0.0000185 7 BEND 2 3 4 111.6645208 -0.0002527 8 BEND 2 3 5 111.6166186 -0.0002686 9 BEND 2 3 6 107.2497846 -0.0003672 10 TORSION 1 2 3 4 -61.0414234 0.0000777 11 TORSION 1 2 3 5 61.0692026 -0.0000865 12 TORSION 1 2 3 6 179.9732731 -0.0000055 NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, SO THE FOLLOWING GRADIENTS ARE CARTESIAN. MAXIMUM GRADIENT = 0.0004645 RMS GRADIENT = 0.0001950 NSERCH: 2 E= -115.0425615966 GRAD. MAX= 0.0004645 R.M.S.= 0.0001950 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000052918 PREDICTED ENERGY CHANGE WAS -0.0000072505 RATIO= 0.730 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.002019 RADIUS OF STEP TAKEN= 0.00202 CURRENT TRUST RADIUS= 0.05000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000134 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 3 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ H 1.0 -1.0579051108 0.8086951456 0.0000368465 O 8.0 -0.6903701050 -0.0656390807 0.0000310345 C 6.0 0.7134238549 0.0288258194 -0.0000965230 H 1.0 1.0813818986 0.5427367248 -0.8826875359 H 1.0 1.0807969230 0.5424697123 0.8829555839 H 1.0 1.1038079130 -0.9794918315 0.0003518479 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 1 2 1.7922956 0.9484420 2 STRETCH 2 3 2.6587854 1.4069688 3 STRETCH 3 4 2.0514318 1.0855710 4 STRETCH 3 5 2.0515272 1.0856215 5 STRETCH 3 6 2.0432687 1.0812513 6 BEND 1 2 3 1.9015389 108.9501536 7 BEND 2 3 4 1.9498558 111.7185056 8 BEND 2 3 5 1.9490822 111.6741816 9 BEND 2 3 6 1.8729969 107.3148178 10 TORSION 1 2 3 4 -1.0656337 -61.0563114 11 TORSION 1 2 3 5 1.0661361 61.0850969 12 TORSION 1 2 3 6 3.1411547 179.9749059 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 H 2 O 3 C 4 H 5 H 1 H 0.0000000 0.9484420 * 1.9354076 * 2.3294817 * 2.3290487 * 2 O 0.9484420 * 0.0000000 1.4069688 * 2.0708497 * 2.0703586 * 3 C 1.9354076 * 1.4069688 * 0.0000000 1.0855710 * 1.0856215 * 4 H 2.3294817 * 2.0708497 * 1.0855710 * 0.0000000 1.7656432 * 5 H 2.3290487 * 2.0703586 * 1.0856215 * 1.7656432 * 0.0000000 6 H 2.8054618 * 2.0135048 * 1.0812513 * 1.7599549 * 1.7595129 * 6 H 1 H 2.8054618 * 2 O 2.0135048 * 3 C 1.0812513 * 4 H 1.7599549 * 5 H 1.7595129 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 2.6 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.7 SECONDS, CPU UTILIZATION IS 94.12% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 260974 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.07 TOTAL CPU TIME = 2.6 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.8 SECONDS, CPU UTILIZATION IS 94.60% ---------------------------- INPUT FOR TESSERA DEFINITION ---------------------------- NTSALL = 60 MTHALL = 4 MTHAUT = 0 AUTFRE = 2.0000 NTSFRZ = 60 KEEPSM = 0 AREAKP = 10.0000 BONDRY = 1.0000 AREATL = 0.0100 SPHERE INITS METHOD 1 60 FIXPVA 2 60 FIXPVA 3 60 FIXPVA 4 60 FIXPVA 5 60 FIXPVA 6 60 FIXPVA ------------------------------ FIXPVA TESSELLATION FOR PCM PEIFENG SU AND HUI LI UNIVERSITY OF NEBRASKA-LINCOLN ------------------------------ INPUT FOR CAVITY DEFINITION --------------------------- ATOM COORDINATES RADIUS 1 -1.0579 0.8087 0.0000 1.2000 2 -0.6904 -0.0656 0.0000 1.5000 3 0.7134 0.0288 -0.0001 1.7000 4 1.0814 0.5427 -0.8827 1.2000 5 1.0808 0.5425 0.8830 1.2000 6 1.1038 -0.9795 0.0004 1.2000 MEMORY USED TO GENERATE CAVITY= 202522 TOTAL NUMBER OF SPHERES= 6 SPHERE CENTER (X,Y,Z) (A) RADIUS (A) AREA(A*A) 1 -1.057905111 0.808695146 0.000036847 1.440000000 8.381842064 2 -0.690370105 -0.065639081 0.000031035 1.800000000 14.470789571 3 0.713423855 0.028825819 -0.000096523 2.040000000 11.559582104 4 1.081381899 0.542736725 -0.882687536 1.440000000 7.165763330 5 1.080796923 0.542469712 0.882955584 1.440000000 7.229288713 6 1.103807913 -0.979491831 0.000351848 1.440000000 7.700186059 TOTAL NUMBER OF TESSERAE= 132 SURFACE AREA= 56.50745184(A**2) CAVITY VOLUME= 42.92823217 (A**3) STEP CPU TIME = 0.00 TOTAL CPU TIME = 2.6 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.8 SECONDS, CPU UTILIZATION IS 93.93% THE SOLUTE IS ENCLOSED IN ONE CAVITY DONE CHECKING SEPARATION. STEP CPU TIME = 0.00 TOTAL CPU TIME = 2.6 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.8 SECONDS, CPU UTILIZATION IS 93.59% ..... DONE SETTING UP PCM CALCULATION ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 2.6 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.8 SECONDS, CPU UTILIZATION IS 93.59% NUCLEI-NUCLEAR CHARGE POLARIZATION ADJUSTMENT TO VNN= 0.0000000000 -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -115.0425619650 -115.0425619650 0.000131067 0.000115584 2 1 0 -115.0425621738 -0.0000002088 0.000062348 0.000033655 3 2 0 -115.0425621867 -0.0000000129 0.000012233 0.000005490 4 3 0 -115.0425621872 -0.0000000005 0.000004820 0.000003693 5 4 0 -115.0425621873 -0.0000000001 0.000001246 0.000000481 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.3 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -115.0425621873 AFTER 5 ITERATIONS PCM ASC= -0.0055477847 GCAVP = 0.0000000000 GDISP = 0.0000000000 GREP = 0.0000000000 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.33 TOTAL CPU TIME = 3.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 3.2 SECONDS, CPU UTILIZATION IS 93.67% .... DONE WITH PCM CONTRIBUTION TO GRADIENT .... STEP CPU TIME = 0.09 TOTAL CPU TIME = 3.0 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 3.2 SECONDS, CPU UTILIZATION IS 93.85% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 3.1 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 3.3 SECONDS, CPU UTILIZATION IS 93.87% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.17 TOTAL CPU TIME = 3.2 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 3.4 SECONDS, CPU UTILIZATION IS 94.44% NSERCH= 3 ENERGY= -115.0425622 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 H 1.0 0.0000359 -0.0000774 -0.0000242 2 O 8.0 -0.0001130 0.0000824 -0.0003015 3 C 6.0 0.0000133 0.0000069 0.0002345 4 H 1.0 0.0000519 -0.0000284 0.0000509 5 H 1.0 0.0000020 -0.0000169 0.0000037 6 H 1.0 0.0000099 0.0000335 0.0000366 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ---------------------------------------------------------------- 1 STRETCH 1 2 0.9484420 -0.0000865 2 STRETCH 2 3 1.4069688 0.0000773 3 STRETCH 3 4 1.0855710 -0.0000206 4 STRETCH 3 5 1.0856215 -0.0000197 5 STRETCH 3 6 1.0812513 -0.0000289 6 BEND 1 2 3 108.9501536 -0.0000018 7 BEND 2 3 4 111.7185056 0.0000721 8 BEND 2 3 5 111.6741816 0.0000689 9 BEND 2 3 6 107.3148178 0.0000486 10 TORSION 1 2 3 4 -61.0563114 -0.0000199 11 TORSION 1 2 3 5 61.0850969 0.0000111 12 TORSION 1 2 3 6 179.9749059 -0.0000044 NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, SO THE FOLLOWING GRADIENTS ARE CARTESIAN. MAXIMUM GRADIENT = 0.0001108 RMS GRADIENT = 0.0000403 NSERCH: 3 E= -115.0425621873 GRAD. MAX= 0.0001108 R.M.S.= 0.0000403 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000005907 PREDICTED ENERGY CHANGE WAS -0.0000006524 RATIO= 0.905 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.000500 RADIUS OF STEP TAKEN= 0.00050 CURRENT TRUST RADIUS= 0.05000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 4 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ H 1.0 -1.0579194344 0.8088112741 0.0000247764 O 8.0 -0.6902950327 -0.0656381551 0.0000311894 C 6.0 0.7133806204 0.0288125147 -0.0000952811 H 1.0 1.0811224385 0.5428002380 -0.8827813885 H 1.0 1.0805555141 0.5425248691 0.8830475169 H 1.0 1.1036464390 -0.9795829015 0.0003485919 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 1 2 1.7925617 0.9485829 2 STRETCH 2 3 2.6585606 1.4068498 3 STRETCH 3 4 2.0515081 1.0856114 4 STRETCH 3 5 2.0516011 1.0856606 5 STRETCH 3 6 2.0433251 1.0812811 6 BEND 1 2 3 1.9015832 108.9526895 7 BEND 2 3 4 1.9496293 111.7055323 8 BEND 2 3 5 1.9488749 111.6623083 9 BEND 2 3 6 1.8728734 107.3077421 10 TORSION 1 2 3 4 -1.0655854 -61.0535481 11 TORSION 1 2 3 5 1.0661204 61.0841989 12 TORSION 1 2 3 6 3.1411727 179.9759375 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 H 2 O 3 C 4 H 5 H 1 H 0.0000000 0.9485829 * 1.9354333 * 2.3292936 * 2.3288866 * 2 O 0.9485829 * 0.0000000 1.4068498 * 2.0706219 * 2.0701429 * 3 C 1.9354333 * 1.4068498 * 0.0000000 1.0856114 * 1.0856606 * 4 H 2.3292936 * 2.0706219 * 1.0856114 * 0.0000000 1.7658290 * 5 H 2.3288866 * 2.0701429 * 1.0856606 * 1.7658290 * 0.0000000 6 H 2.8054805 * 2.0133358 * 1.0812811 * 1.7601353 * 1.7596882 * 6 H 1 H 2.8054805 * 2 O 2.0133358 * 3 C 1.0812811 * 4 H 1.7601353 * 5 H 1.7596882 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 3.2 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 3.4 SECONDS, CPU UTILIZATION IS 94.46% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 261014 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.06 TOTAL CPU TIME = 3.3 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 3.5 SECONDS, CPU UTILIZATION IS 94.29% ---------------------------- INPUT FOR TESSERA DEFINITION ---------------------------- NTSALL = 60 MTHALL = 4 MTHAUT = 0 AUTFRE = 2.0000 NTSFRZ = 60 KEEPSM = 0 AREAKP = 10.0000 BONDRY = 1.0000 AREATL = 0.0100 SPHERE INITS METHOD 1 60 FIXPVA 2 60 FIXPVA 3 60 FIXPVA 4 60 FIXPVA 5 60 FIXPVA 6 60 FIXPVA ------------------------------ FIXPVA TESSELLATION FOR PCM PEIFENG SU AND HUI LI UNIVERSITY OF NEBRASKA-LINCOLN ------------------------------ INPUT FOR CAVITY DEFINITION --------------------------- ATOM COORDINATES RADIUS 1 -1.0579 0.8088 0.0000 1.2000 2 -0.6903 -0.0656 0.0000 1.5000 3 0.7134 0.0288 -0.0001 1.7000 4 1.0811 0.5428 -0.8828 1.2000 5 1.0806 0.5425 0.8830 1.2000 6 1.1036 -0.9796 0.0003 1.2000 MEMORY USED TO GENERATE CAVITY= 202522 TOTAL NUMBER OF SPHERES= 6 SPHERE CENTER (X,Y,Z) (A) RADIUS (A) AREA(A*A) 1 -1.057919434 0.808811274 0.000024776 1.440000000 8.383036632 2 -0.690295033 -0.065638155 0.000031189 1.800000000 14.469586874 3 0.713380620 0.028812515 -0.000095281 2.040000000 11.558683796 4 1.081122439 0.542800238 -0.882781388 1.440000000 7.165841391 5 1.080555514 0.542524869 0.883047517 1.440000000 7.228735354 6 1.103646439 -0.979582902 0.000348592 1.440000000 7.701286839 TOTAL NUMBER OF TESSERAE= 132 SURFACE AREA= 56.50717088(A**2) CAVITY VOLUME= 42.92797717 (A**3) STEP CPU TIME = 0.00 TOTAL CPU TIME = 3.3 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 3.5 SECONDS, CPU UTILIZATION IS 93.75% THE SOLUTE IS ENCLOSED IN ONE CAVITY DONE CHECKING SEPARATION. STEP CPU TIME = 0.00 TOTAL CPU TIME = 3.3 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 3.5 SECONDS, CPU UTILIZATION IS 93.75% ..... DONE SETTING UP PCM CALCULATION ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 3.3 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 3.5 SECONDS, CPU UTILIZATION IS 93.75% NUCLEI-NUCLEAR CHARGE POLARIZATION ADJUSTMENT TO VNN= 0.0000000000 -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -115.0425621895 -115.0425621895 0.000044181 0.000032528 2 1 0 -115.0425622059 -0.0000000164 0.000020663 0.000007085 3 2 0 -115.0425622069 -0.0000000010 0.000007684 0.000003373 4 3 0 -115.0425622070 -0.0000000001 0.000001266 0.000000934 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.3 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -115.0425622070 AFTER 4 ITERATIONS PCM ASC= -0.0055490888 GCAVP = 0.0000000000 GDISP = 0.0000000000 GREP = 0.0000000000 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.27 TOTAL CPU TIME = 3.6 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 3.8 SECONDS, CPU UTILIZATION IS 93.70% .... DONE WITH PCM CONTRIBUTION TO GRADIENT .... STEP CPU TIME = 0.10 TOTAL CPU TIME = 3.7 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 3.9 SECONDS, CPU UTILIZATION IS 94.10% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 3.7 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 3.9 SECONDS, CPU UTILIZATION IS 94.12% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.16 TOTAL CPU TIME = 3.8 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 4.1 SECONDS, CPU UTILIZATION IS 94.12% NSERCH= 4 ENERGY= -115.0425622 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 H 1.0 -0.0000279 0.0000726 -0.0000243 2 O 8.0 0.0000717 -0.0000483 -0.0003027 3 C 6.0 -0.0000167 -0.0000199 0.0002369 4 H 1.0 0.0000169 -0.0000073 0.0000130 5 H 1.0 -0.0000310 0.0000033 0.0000401 6 H 1.0 -0.0000130 -0.0000005 0.0000369 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ---------------------------------------------------------------- 1 STRETCH 1 2 0.9485829 0.0000765 2 STRETCH 2 3 1.4068498 -0.0000444 3 STRETCH 3 4 1.0856114 0.0000084 4 STRETCH 3 5 1.0856606 0.0000083 5 STRETCH 3 6 1.0812811 -0.0000055 6 BEND 1 2 3 108.9526895 -0.0000004 7 BEND 2 3 4 111.7055323 -0.0000255 8 BEND 2 3 5 111.6623083 -0.0000237 9 BEND 2 3 6 107.3077421 -0.0000199 10 TORSION 1 2 3 4 -61.0535481 -0.0000155 11 TORSION 1 2 3 5 61.0841989 0.0000073 12 TORSION 1 2 3 6 179.9759375 -0.0000049 NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, SO THE FOLLOWING GRADIENTS ARE CARTESIAN. MAXIMUM GRADIENT = 0.0000739 RMS GRADIENT = 0.0000309 NSERCH: 4 E= -115.0425622070 GRAD. MAX= 0.0000739 R.M.S.= 0.0000309 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000000197 PREDICTED ENERGY CHANGE WAS -0.0000000415 RATIO= 0.475 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.000187 RADIUS OF STEP TAKEN= 0.00019 CURRENT TRUST RADIUS= 0.05000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 5 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ H 1.0 -1.0579073769 0.8087586517 0.0000171001 O 8.0 -0.6903237891 -0.0656356518 0.0000319844 C 6.0 0.7134024156 0.0288101441 -0.0000956509 H 1.0 1.0811861605 0.5428205876 -0.8827367725 H 1.0 1.0806142941 0.5425426922 0.8830057941 H 1.0 1.1037087544 -0.9795799555 0.0003451621 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 1 2 1.7924358 0.9485163 2 STRETCH 2 3 2.6586553 1.4068999 3 STRETCH 3 4 2.0514862 1.0855998 4 STRETCH 3 5 2.0515792 1.0856490 5 STRETCH 3 6 2.0433434 1.0812908 6 BEND 1 2 3 1.9015719 108.9520435 7 BEND 2 3 4 1.9496745 111.7081177 8 BEND 2 3 5 1.9489135 111.6645197 9 BEND 2 3 6 1.8729160 107.3101824 10 TORSION 1 2 3 4 -1.0655347 -61.0506408 11 TORSION 1 2 3 5 1.0660931 61.0826348 12 TORSION 1 2 3 6 3.1411851 179.9766495 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 H 2 O 3 C 4 H 5 H 1 H 0.0000000 0.9485163 * 1.9354219 * 2.3293129 * 2.3289085 * 2 O 0.9485163 * 0.0000000 1.4068999 * 2.0706876 * 2.0702042 * 3 C 1.9354219 * 1.4068999 * 0.0000000 1.0855998 * 1.0856490 * 4 H 2.3293129 * 2.0706876 * 1.0855998 * 0.0000000 1.7657427 * 5 H 2.3289085 * 2.0702042 * 1.0856490 * 1.7657427 * 0.0000000 6 H 2.8054838 * 2.0134168 * 1.0812908 * 1.7601262 * 1.7596819 * 6 H 1 H 2.8054838 * 2 O 2.0134168 * 3 C 1.0812908 * 4 H 1.7601262 * 5 H 1.7596819 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 3.8 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 4.2 SECONDS, CPU UTILIZATION IS 92.33% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 261065 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.06 TOTAL CPU TIME = 3.9 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 4.2 SECONDS, CPU UTILIZATION IS 92.43% ---------------------------- INPUT FOR TESSERA DEFINITION ---------------------------- NTSALL = 60 MTHALL = 4 MTHAUT = 0 AUTFRE = 2.0000 NTSFRZ = 60 KEEPSM = 0 AREAKP = 10.0000 BONDRY = 1.0000 AREATL = 0.0100 SPHERE INITS METHOD 1 60 FIXPVA 2 60 FIXPVA 3 60 FIXPVA 4 60 FIXPVA 5 60 FIXPVA 6 60 FIXPVA ------------------------------ FIXPVA TESSELLATION FOR PCM PEIFENG SU AND HUI LI UNIVERSITY OF NEBRASKA-LINCOLN ------------------------------ INPUT FOR CAVITY DEFINITION --------------------------- ATOM COORDINATES RADIUS 1 -1.0579 0.8088 0.0000 1.2000 2 -0.6903 -0.0656 0.0000 1.5000 3 0.7134 0.0288 -0.0001 1.7000 4 1.0812 0.5428 -0.8827 1.2000 5 1.0806 0.5425 0.8830 1.2000 6 1.1037 -0.9796 0.0003 1.2000 MEMORY USED TO GENERATE CAVITY= 202522 TOTAL NUMBER OF SPHERES= 6 SPHERE CENTER (X,Y,Z) (A) RADIUS (A) AREA(A*A) 1 -1.057907377 0.808758652 0.000017100 1.440000000 8.382340304 2 -0.690323789 -0.065635652 0.000031984 1.800000000 14.470183797 3 0.713402416 0.028810144 -0.000095651 2.040000000 11.559089138 4 1.081186161 0.542820588 -0.882736772 1.440000000 7.166038214 5 1.080614294 0.542542692 0.883005794 1.440000000 7.228959804 6 1.103708754 -0.979579955 0.000345162 1.440000000 7.701138177 TOTAL NUMBER OF TESSERAE= 132 SURFACE AREA= 56.50774943(A**2) CAVITY VOLUME= 42.92843986 (A**3) STEP CPU TIME = 0.00 TOTAL CPU TIME = 3.9 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 4.2 SECONDS, CPU UTILIZATION IS 92.00% THE SOLUTE IS ENCLOSED IN ONE CAVITY DONE CHECKING SEPARATION. STEP CPU TIME = 0.00 TOTAL CPU TIME = 3.9 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 4.3 SECONDS, CPU UTILIZATION IS 91.78% ..... DONE SETTING UP PCM CALCULATION ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 3.9 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 4.3 SECONDS, CPU UTILIZATION IS 91.78% NUCLEI-NUCLEAR CHARGE POLARIZATION ADJUSTMENT TO VNN= 0.0000000000 -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -115.0425622133 -115.0425622133 0.000018661 0.000014305 2 1 0 -115.0425622160 -0.0000000027 0.000008950 0.000003345 3 2 0 -115.0425622162 -0.0000000002 0.000002977 0.000001291 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.2 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -115.0425622162 AFTER 3 ITERATIONS PCM ASC= -0.0055484133 GCAVP = 0.0000000000 GDISP = 0.0000000000 GREP = 0.0000000000 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.20 TOTAL CPU TIME = 4.1 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 4.5 SECONDS, CPU UTILIZATION IS 91.95% .... DONE WITH PCM CONTRIBUTION TO GRADIENT .... STEP CPU TIME = 0.10 TOTAL CPU TIME = 4.2 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 4.6 SECONDS, CPU UTILIZATION IS 92.32% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 4.2 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 4.6 SECONDS, CPU UTILIZATION IS 92.34% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.17 TOTAL CPU TIME = 4.4 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 4.7 SECONDS, CPU UTILIZATION IS 92.62% NSERCH= 5 ENERGY= -115.0425622 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 H 1.0 0.0000011 0.0000019 -0.0000243 2 O 8.0 -0.0000024 0.0000198 -0.0003021 3 C 6.0 0.0000004 -0.0000129 0.0002364 4 H 1.0 0.0000259 -0.0000069 0.0000268 5 H 1.0 -0.0000229 0.0000040 0.0000266 6 H 1.0 -0.0000021 -0.0000058 0.0000366 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ---------------------------------------------------------------- 1 STRETCH 1 2 0.9485163 0.0000000 2 STRETCH 2 3 1.4068999 0.0000007 3 STRETCH 3 4 1.0855998 0.0000004 4 STRETCH 3 5 1.0856490 0.0000004 5 STRETCH 3 6 1.0812908 0.0000034 6 BEND 1 2 3 108.9520435 0.0000008 7 BEND 2 3 4 111.7081177 0.0000009 8 BEND 2 3 5 111.6645197 0.0000008 9 BEND 2 3 6 107.3101824 -0.0000031 10 TORSION 1 2 3 4 -61.0506408 -0.0000033 11 TORSION 1 2 3 5 61.0826348 -0.0000053 12 TORSION 1 2 3 6 179.9766495 -0.0000044 NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, SO THE FOLLOWING GRADIENTS ARE CARTESIAN. MAXIMUM GRADIENT = 0.0000094 RMS GRADIENT = 0.0000033 NSERCH: 5 E= -115.0425622162 GRAD. MAX= 0.0000094 R.M.S.= 0.0000033 ***** EQUILIBRIUM GEOMETRY LOCATED ***** COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ H 1.0 -1.0579073769 0.8087586517 0.0000171001 O 8.0 -0.6903237891 -0.0656356518 0.0000319844 C 6.0 0.7134024156 0.0288101441 -0.0000956509 H 1.0 1.0811861605 0.5428205876 -0.8827367725 H 1.0 1.0806142941 0.5425426922 0.8830057941 H 1.0 1.1037087544 -0.9795799555 0.0003451621 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 1 2 1.7924358 0.9485163 2 STRETCH 2 3 2.6586553 1.4068999 3 STRETCH 3 4 2.0514862 1.0855998 4 STRETCH 3 5 2.0515792 1.0856490 5 STRETCH 3 6 2.0433434 1.0812908 6 BEND 1 2 3 1.9015719 108.9520435 7 BEND 2 3 4 1.9496745 111.7081177 8 BEND 2 3 5 1.9489135 111.6645197 9 BEND 2 3 6 1.8729160 107.3101824 10 TORSION 1 2 3 4 -1.0655347 -61.0506408 11 TORSION 1 2 3 5 1.0660931 61.0826348 12 TORSION 1 2 3 6 3.1411851 179.9766495 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 H 2 O 3 C 4 H 5 H 1 H 0.0000000 0.9485163 * 1.9354219 * 2.3293129 * 2.3289085 * 2 O 0.9485163 * 0.0000000 1.4068999 * 2.0706876 * 2.0702042 * 3 C 1.9354219 * 1.4068999 * 0.0000000 1.0855998 * 1.0856490 * 4 H 2.3293129 * 2.0706876 * 1.0855998 * 0.0000000 1.7657427 * 5 H 2.3289085 * 2.0702042 * 1.0856490 * 1.7657427 * 0.0000000 6 H 2.8054838 * 2.0134168 * 1.0812908 * 1.7601262 * 1.7596819 * 6 H 1 H 2.8054838 * 2 O 2.0134168 * 3 C 1.0812908 * 4 H 1.7601262 * 5 H 1.7596819 * 6 H 0.0000000 * ... LESS THAN 3.000 NUCLEAR ENERGY = 40.6796603207 ELECTRONIC ENERGY = -155.7603863025 TOTAL ENERGY = -115.0425622162 ------------------ MOLECULAR ORBITALS ------------------ 1 2 3 4 5 -20.5594 -11.2634 -1.3610 -0.9247 -0.6930 A A A A A 1 H 1 S -0.000369 -0.000036 -0.122968 0.107630 0.211300 2 H 1 S 0.000248 -0.000300 0.005605 0.022510 0.085546 3 O 2 S -0.994626 0.000153 0.203481 -0.058377 0.041292 4 O 2 S -0.021209 -0.000156 -0.458327 0.130456 -0.092611 5 O 2 X -0.000630 -0.000105 -0.046575 -0.192440 -0.210472 6 O 2 Y -0.001079 -0.000048 -0.071471 0.076160 0.381454 7 O 2 Z 0.000001 0.000000 0.000056 -0.000019 0.000001 8 O 2 S -0.004109 -0.001186 -0.429663 0.185147 -0.165261 9 O 2 X 0.000281 0.000210 -0.023440 -0.101302 -0.127061 10 O 2 Y 0.000477 0.000163 -0.037407 0.040876 0.240233 11 O 2 Z -0.000001 0.000000 0.000114 -0.000062 -0.000013 12 O 2 XX 0.004236 0.000826 -0.016588 -0.016914 -0.015573 13 O 2 YY 0.004098 -0.000004 -0.021437 0.016419 0.036633 14 O 2 ZZ 0.003907 -0.000064 0.000722 0.000364 -0.004766 15 O 2 XY -0.000036 0.000025 0.005304 -0.012402 -0.004785 16 O 2 XZ 0.000000 0.000000 0.000004 0.000013 0.000015 17 O 2 YZ 0.000000 0.000000 0.000010 -0.000011 -0.000048 18 C 3 S 0.000018 -0.995735 0.069391 0.177249 -0.025512 19 C 3 S -0.000277 -0.027613 -0.126419 -0.343579 0.045493 20 C 3 X 0.000361 0.000831 0.095957 -0.064399 0.182215 21 C 3 Y 0.000045 0.000035 0.002569 0.013104 0.206919 22 C 3 Z 0.000000 0.000000 -0.000006 -0.000012 -0.000129 23 C 3 S -0.000012 0.012048 -0.049096 -0.324865 0.097740 24 C 3 X -0.000166 0.000494 0.002028 -0.035111 0.052772 25 C 3 Y -0.000266 -0.000034 -0.004236 -0.002940 0.091957 26 C 3 Z 0.000000 0.000002 0.000017 0.000113 0.000022 27 C 3 XX -0.000030 0.001622 -0.024980 0.003632 -0.020415 28 C 3 YY 0.000076 0.001823 0.005454 -0.013296 0.001904 29 C 3 ZZ 0.000042 0.001848 0.005840 -0.011133 0.021631 30 C 3 XY 0.000006 -0.000016 -0.000527 -0.001520 -0.005639 31 C 3 XZ 0.000000 0.000000 0.000003 0.000000 -0.000014 32 C 3 YZ 0.000000 0.000000 0.000001 0.000011 -0.000015 33 H 4 S 0.000044 -0.000068 -0.023640 -0.133619 0.109741 34 H 4 S 0.000115 -0.002466 -0.002081 -0.034805 0.060347 35 H 5 S 0.000044 -0.000068 -0.023648 -0.133584 0.109546 36 H 5 S 0.000114 -0.002467 -0.002090 -0.034886 0.060104 37 H 6 S -0.000015 -0.000071 -0.024406 -0.142429 -0.042168 38 H 6 S -0.000022 -0.002503 -0.005908 -0.041441 -0.026918 6 7 8 9 10 -0.6201 -0.5957 -0.5009 -0.4468 0.2371 A A A A A 1 H 1 S -0.000148 -0.039605 0.131818 -0.000083 -0.060410 2 H 1 S 0.000025 -0.037827 0.082467 0.000086 -1.176826 3 O 2 S -0.000010 0.025561 0.045127 0.000023 -0.078524 4 O 2 S -0.000056 -0.059720 -0.095653 -0.000193 0.069132 5 O 2 X -0.000059 0.396342 0.166071 -0.000090 -0.024377 6 O 2 Y -0.000286 0.148392 0.364355 -0.000114 0.165086 7 O 2 Z -0.354263 0.000018 -0.000393 -0.533866 -0.000234 8 O 2 S 0.000129 -0.096541 -0.218018 0.000164 1.080008 9 O 2 X -0.000059 0.281034 0.138042 -0.000043 -0.037309 10 O 2 Y -0.000188 0.106942 0.290114 -0.000123 0.425880 11 O 2 Z -0.243294 0.000053 -0.000268 -0.454154 -0.000029 12 O 2 XX -0.000050 0.014429 0.006118 -0.000071 -0.031783 13 O 2 YY -0.000056 -0.001870 0.027899 -0.000068 -0.025005 14 O 2 ZZ 0.000020 -0.006757 -0.007488 0.000018 -0.045412 15 O 2 XY -0.000003 0.026849 0.002291 0.000001 0.000977 16 O 2 XZ -0.013326 -0.000033 -0.000020 -0.005397 -0.000010 17 O 2 YZ -0.014804 -0.000016 -0.000055 -0.019608 -0.000014 18 C 3 S 0.000006 0.001322 -0.006717 -0.000005 -0.059215 19 C 3 S -0.000057 0.000003 0.017527 -0.000005 0.038585 20 C 3 X 0.000058 -0.291428 -0.089197 0.000037 0.164935 21 C 3 Y 0.000071 0.234332 -0.331715 0.000223 0.038744 22 C 3 Z -0.373882 -0.000084 -0.000057 0.255439 -0.000101 23 C 3 S -0.000007 -0.059863 -0.011387 -0.000023 1.156978 24 C 3 X -0.000139 -0.099057 -0.020043 0.000039 0.665240 25 C 3 Y -0.000073 0.134379 -0.157377 0.000166 0.087834 26 C 3 Z -0.173362 -0.000004 -0.000128 0.119487 0.000603 27 C 3 XX 0.000006 0.029337 0.010007 -0.000019 0.000886 28 C 3 YY -0.000013 -0.029083 0.015192 -0.000012 -0.015208 29 C 3 ZZ -0.000010 -0.002566 -0.025094 0.000022 -0.009707 30 C 3 XY 0.000022 0.010539 -0.029797 0.000006 -0.002623 31 C 3 XZ -0.005062 -0.000001 0.000025 0.035852 0.000009 32 C 3 YZ -0.022847 0.000002 -0.000001 0.022088 -0.000006 33 H 4 S 0.178343 0.004511 -0.126948 -0.171956 -0.000151 34 H 4 S 0.129603 0.000882 -0.120455 -0.174977 -0.703834 35 H 5 S -0.178337 0.004481 -0.126886 0.172135 -0.000356 36 H 5 S -0.129401 0.000798 -0.120365 0.175124 -0.704021 37 H 6 S -0.000108 -0.203640 0.207631 -0.000089 -0.002033 38 H 6 S -0.000058 -0.138235 0.185105 -0.000086 -0.527061 11 12 13 14 15 0.2890 0.3292 0.3374 0.3901 0.7663 A A A A A 1 H 1 S 0.053477 -0.017039 0.000013 -0.029802 0.121751 2 H 1 S 0.843713 -0.070589 -0.001480 -1.011018 0.121483 3 O 2 S 0.064084 0.011229 0.000030 0.047536 0.004142 4 O 2 S -0.028029 -0.009137 -0.000085 -0.037038 -0.069312 5 O 2 X -0.040205 -0.069003 -0.000388 -0.299694 0.165956 6 O 2 Y -0.127239 -0.051408 0.000244 0.122227 0.062071 7 O 2 Z 0.000123 0.000072 0.077814 -0.000025 0.003637 8 O 2 S -0.985247 -0.187059 -0.000230 -0.816606 -0.111932 9 O 2 X -0.178107 -0.153003 -0.000934 -0.982729 -0.035839 10 O 2 Y -0.305894 -0.214884 0.000516 0.315789 0.155237 11 O 2 Z 0.000021 0.000237 0.255980 -0.000190 0.004069 12 O 2 XX 0.042213 -0.000385 -0.000037 -0.010800 -0.080801 13 O 2 YY 0.027188 0.003912 0.000000 0.028336 -0.006419 14 O 2 ZZ 0.040695 0.001978 -0.000003 0.025666 -0.008191 15 O 2 XY -0.005614 0.010961 -0.000014 -0.009548 -0.006037 16 O 2 XZ -0.000004 0.000001 -0.008110 0.000037 0.000226 17 O 2 YZ 0.000012 0.000007 0.012804 -0.000020 0.000413 18 C 3 S -0.135558 -0.017892 -0.000056 -0.059967 0.008110 19 C 3 S 0.116210 0.008683 0.000017 0.035339 -0.118784 20 C 3 X 0.043951 -0.043465 -0.000169 -0.190407 0.203717 21 C 3 Y -0.038721 0.337419 -0.000115 -0.029047 0.697631 22 C 3 Z -0.000101 -0.000239 -0.361794 0.000613 0.014639 23 C 3 S 2.421691 0.272079 0.000667 0.970422 0.179113 24 C 3 X 0.132937 -0.298947 -0.001064 -1.572958 -0.162607 25 C 3 Y -0.128530 1.483042 -0.001056 -0.409666 -1.582430 26 C 3 Z 0.000400 -0.001093 -1.520091 0.001826 -0.033293 27 C 3 XX -0.010968 -0.005357 -0.000028 -0.011078 0.034497 28 C 3 YY -0.000242 0.014515 -0.000021 0.010168 -0.099857 29 C 3 ZZ -0.005379 -0.009537 0.000054 0.022150 0.072189 30 C 3 XY 0.002840 -0.004626 -0.000003 -0.006005 0.047741 31 C 3 XZ -0.000005 -0.000002 -0.000530 0.000015 0.000470 32 C 3 YZ 0.000008 -0.000020 0.012889 -0.000007 0.002088 33 H 4 S 0.002363 -0.022254 -0.033916 0.062155 0.239333 34 H 4 S -0.981742 -0.981456 -1.685154 0.287416 0.114575 35 H 5 S 0.002377 -0.022371 0.034090 0.062364 0.256208 36 H 5 S -0.981540 -0.979162 1.686923 0.282506 0.126855 37 H 6 S 0.002287 0.059914 -0.000206 0.038876 -0.488290 38 H 6 S -1.241884 1.871404 -0.000862 -0.274639 -0.321277 16 17 18 19 0.7730 0.7973 1.0562 1.1366 A A A A 1 H 1 S -0.002761 0.081452 -0.848613 0.000274 2 H 1 S -0.002357 -0.218611 0.381164 -0.004058 3 O 2 S -0.000128 -0.021558 -0.028365 -0.000167 4 O 2 S 0.001276 0.256483 -0.053541 -0.006871 5 O 2 X -0.003422 0.230597 0.192520 0.002258 6 O 2 Y -0.001285 0.023441 0.244081 0.004727 7 O 2 Z 0.187455 0.000119 0.000285 0.206258 8 O 2 S 0.003212 -0.720351 0.160039 0.012040 9 O 2 X 0.001073 0.022567 -0.488932 -0.004292 10 O 2 Y -0.002943 -0.107141 0.271161 -0.004974 11 O 2 Z 0.205646 0.000004 -0.000497 -0.288881 12 O 2 XX 0.001568 -0.112164 -0.076358 -0.002899 13 O 2 YY 0.000037 0.120156 -0.138528 -0.002269 14 O 2 ZZ 0.000108 0.110539 0.045904 -0.002170 15 O 2 XY 0.000198 -0.002308 0.148473 -0.000072 16 O 2 XZ 0.008548 0.000021 0.000073 -0.110968 17 O 2 YZ 0.020052 0.000007 -0.000041 -0.017081 18 C 3 S -0.000217 0.038410 -0.001649 -0.000552 19 C 3 S 0.001740 -0.422581 -0.110626 -0.004352 20 C 3 X -0.004092 0.978157 0.098583 0.000667 21 C 3 Y -0.013797 -0.171662 0.516358 -0.004298 22 C 3 Z 0.721852 0.000349 -0.000025 -0.885738 23 C 3 S -0.002053 0.404655 0.442249 0.014222 24 C 3 X 0.004606 -1.205957 -0.071388 0.001054 25 C 3 Y 0.032170 0.439235 -0.968600 0.008824 26 C 3 Z -1.696709 -0.000675 0.000764 1.379217 27 C 3 XX -0.000773 0.052003 0.113376 0.000642 28 C 3 YY 0.001903 -0.012619 -0.003797 -0.001001 29 C 3 ZZ -0.001527 -0.055932 -0.078531 -0.000334 30 C 3 XY -0.001041 0.004584 -0.146981 0.000394 31 C 3 XZ 0.027535 -0.000036 -0.000052 0.146517 32 C 3 YZ 0.105312 -0.000029 -0.000167 0.150810 33 H 4 S -0.432477 0.039893 -0.329178 -0.660413 34 H 4 S -0.338692 -0.025339 0.460154 1.352655 35 H 5 S 0.421835 0.039728 -0.329961 0.656394 36 H 5 S 0.332521 -0.024523 0.460236 -1.363579 37 H 6 S 0.009477 0.197189 0.331497 -0.005595 38 H 6 S 0.006647 0.166428 -1.014462 0.005155 ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- --------------------------------------- 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 -0.000008 0.000015 0.109170 0.070073 0.262520 2 2.000020 -0.000011 1.650825 0.372603 1.047115 3 -0.000008 1.998498 0.221919 1.089084 0.476877 4 -0.000003 0.000496 0.005327 0.147934 0.100247 5 -0.000003 0.000496 0.005334 0.147963 0.099833 6 0.000001 0.000506 0.007425 0.172343 0.013408 6 7 8 9 2.000000 2.000000 2.000000 2.000000 1 0.000000 0.012711 0.081314 0.000000 2 0.676415 0.925845 0.814561 1.288372 3 0.812681 0.732756 0.552869 0.294258 4 0.255505 -0.000010 0.124649 0.208449 5 0.255399 -0.000006 0.124560 0.208921 6 0.000000 0.328704 0.302047 0.000000 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 H 1 S 0.46159 0.43283 2 H 1 S 0.07421 0.19171 3 O 2 S 1.99528 1.97721 4 O 2 S 0.89192 0.70135 5 O 2 X 0.82994 0.77800 6 O 2 Y 0.93156 0.88538 7 O 2 Z 1.14785 1.12878 8 O 2 S 0.91786 0.45720 9 O 2 X 0.54045 0.57787 10 O 2 Y 0.63751 0.66910 11 O 2 Z 0.81349 0.81613 12 O 2 XX 0.02475 0.18812 13 O 2 YY 0.03166 0.19158 14 O 2 ZZ 0.00280 0.16485 15 O 2 XY 0.00723 0.01468 16 O 2 XZ 0.00231 0.00659 17 O 2 YZ 0.00114 0.00115 18 C 3 S 1.99649 1.98038 19 C 3 S 0.63739 0.34916 20 C 3 X 0.53992 0.49804 21 C 3 Y 0.73313 0.65618 22 C 3 Z 0.72387 0.64530 23 C 3 S 0.58257 0.32900 24 C 3 X 0.12450 0.26991 25 C 3 Y 0.37798 0.48485 26 C 3 Z 0.35480 0.48285 27 C 3 XX 0.02350 0.16456 28 C 3 YY 0.02202 0.15714 29 C 3 ZZ 0.02070 0.15633 30 C 3 XY 0.01380 0.02702 31 C 3 XZ 0.01749 0.03552 32 C 3 YZ 0.01078 0.01604 33 H 4 S 0.53723 0.50291 34 H 4 S 0.30536 0.35639 35 H 5 S 0.53720 0.50291 36 H 5 S 0.30530 0.35633 37 H 6 S 0.53544 0.50131 38 H 6 S 0.28899 0.34534 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 0.2975017 2 0.2649543 8.4161553 3 -0.0244783 0.2059800 4.8042469 4 -0.0035162 -0.0374671 0.3961916 0.5596902 5 -0.0035161 -0.0374886 0.3962801 -0.0397099 0.5595070 6 0.0048502 -0.0363889 0.4007142 -0.0325956 -0.0325745 6 6 0.5204286 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 H 0.535796 0.464204 0.624541 0.375459 2 O 8.775745 -0.775745 8.557995 -0.557995 3 C 6.178934 -0.178934 6.252273 -0.252273 4 H 0.842593 0.157407 0.859301 0.140699 5 H 0.842498 0.157502 0.859239 0.140761 6 H 0.824434 0.175566 0.846651 0.153349 ------------------------------- 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 0.949 0.752 2 3 1.407 0.865 3 4 1.086 0.954 3 5 1.086 0.954 3 6 1.081 0.959 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 H 0.753 0.753 0.000 2 O 1.603 1.603 0.000 3 C 3.729 3.729 0.000 4 H 0.927 0.927 0.000 5 H 0.927 0.927 0.000 6 H 0.929 0.929 0.000 **** A SOLVENT MODEL IS IN USE IN THIS RUN **** ELECTRICAL PROPERTIES (MOMENTS, DENSITY, FIELD/GRADIENT, AND/OR POTENTIAL) ARE COMPUTED USING THE SOLVATED SYSTEM'S DENSITY MATRIX, BUT ONLY WITH AO INTEGRAL CONTRIBUTIONS FROM THE QUANTUM SOLUTE. THE ONE EXCEPTION IS THE DIPOLE, WHICH IS ALSO PRINTED FOR THE TOTAL SYSTEM. ---------------------------- SOLUTE ELECTROSTATIC MOMENTS ---------------------------- POINT 1 X Y Z (BOHR) CHARGE -0.015103 0.012839 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 1.147761 1.869953 0.003236 2.194103 ---------------------------- SYSTEM ELECTROSTATIC MOMENTS ---------------------------- POINT 1 X Y Z (BOHR) CHARGE -0.015103 0.012839 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 1.147761 1.869953 0.003236 2.194103 INCLUDING PCM SURFACE CHARGES, TOTAL CHARGE= -0.005548, AND TOTAL DIPOLE IS DX DY DZ /D/ (DEBYE) -0.029555 0.083326 -0.024375 0.091710 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 4.4 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 5.0 SECONDS, CPU UTILIZATION IS 87.98% $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -115.0425622162 -3.998931471E-07-1.414935861E-07 7.623103099E-06-2.316745636E-07-8.423502544E-07 -9.369065380E-06-1.686899955E-07 3.481321203E-06 1.666680120E-06 6.549323401E-07 -1.357652702E-06-1.005497817E-06 3.476955202E-07 2.577997554E-06-1.147468515E-06 -2.023701540E-07-3.717822215E-06 2.232248494E-06 1.147760971E+00 1.869953001E+00 3.236415774E-03 ......END OF GEOMETRY SEARCH...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 4.4 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 5.0 SECONDS, CPU UTILIZATION IS 87.80% ---------------------------------------------- ------- RESULTS OF PCM CALCULATION ------- ---------------------------------------------- FREE ENERGY IN SOLVENT = = -115.0425622162 A.U. INTERNAL ENERGY IN SOLVENT = = -115.0346408486 A.U. DELTA INTERNAL ENERGY = = 0.0000000000 A.U. ELECTROSTATIC INTERACTION = -0.0079213676 A.U. PIEROTTI CAVITATION ENERGY = 0.0000000000 A.U. DISPERSION FREE ENERGY = 0.0000000000 A.U. REPULSION FREE ENERGY = 0.0000000000 A.U. TOTAL INTERACTION (DELTA + ES + CAV + DISP + REP) = -0.0079213676 A.U. TOTAL FREE ENERGY IN SOLVENT = -115.0425622162 A.U. FREE ENERGY IN SOLVENT = -72190.31 KCAL/MOL INTERNAL ENERGY IN SOLVENT = -72185.33 KCAL/MOL DELTA INTERNAL ENERGY = 0.00 KCAL/MOL ELECTROSTATIC INTERACTION = -4.97 KCAL/MOL PIEROTTI CAVITATION ENERGY = 0.00 KCAL/MOL DISPERSION FREE ENERGY = 0.00 KCAL/MOL REPULSION FREE ENERGY = 0.00 KCAL/MOL TOTAL INTERACTION = -4.97 KCAL/MOL TOTAL FREE ENERGY IN SOLVENT = -72190.31 KCAL/MOL -INTERNAL ENERGY IN SOLVENT- OMITS ES,CAV,DISP,REP (USES SOLVATED ORBITALS IN THE GAS PHASE HAMILTONIAN) -FREE ENERGY IN SOLVENT- INCLUDES ES+DISP+REP WHICH ARE IN THE SELF-CONSISTENT WAVEFUNCTION. -TOTAL FREE ENERGY IN SOLVENT- INCLUDES ES+DISP+REP+CAV, MEANING CAVITATION IS NOT IN THE SCF ENERGY. .... DONE PRINTING PCM SOLVENT SUMMARY .... STEP CPU TIME = 0.00 TOTAL CPU TIME = 4.4 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 5.0 SECONDS, CPU UTILIZATION IS 87.80% 1089938 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Thu Jun 20 13:29:16 2013 DDI: 263624 bytes (0.3 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 4.276 + 0.125 = 4.402 ---------------------------------------- ddikick.x: exited gracefully. unset echo ----- accounting info ----- Files used on the master node PaulDirac were: -rw-r--r-- 1 nikita 92333 Jun 20 13:29 /mnt/disk2/nikita/scr/exam31.dat -rw-r--r-- 1 nikita 1675 Jun 20 13:29 /mnt/disk2/nikita/scr/exam31.F05 -rw-r--r-- 1 nikita 3240288 Jun 20 13:29 /mnt/disk2/nikita/scr/exam31.F08 -rw-r--r-- 1 nikita 2224960 Jun 20 13:29 /mnt/disk2/nikita/scr/exam31.F10 -rw-r--r-- 1 nikita 8 Jun 20 13:29 /mnt/disk2/nikita/scr/exam31.F26 -rw-r--r-- 1 nikita 0 Jun 20 13:29 /mnt/disk2/nikita/scr/exam31.F27 ls: No match. ls: No match. ls: No match. Thu Jun 20 13:29:19 EDT 2013 0.255u 0.145s 0:08.39 4.6% 0+0k 0+0io 0pf+0w