----- GAMESS execution script 'rungms' ----- This job is running on host PaulDirac under operating system Linux at Thu Jun 20 13:27:35 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 192660928 480337872 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 exam12.inp to your run's scratch directory... cp tests/standard/exam12.inp /mnt/disk2/nikita/scr/exam12.F05 unset echo /mnt/disk2/nikita/gamess/ddikick.x /mnt/disk2/nikita/gamess/gamess.00.x exam12 -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 exam12 ****************************************************** * 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 13:27:35 2013 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD>! EXAM 12. INPUT CARD>! This job illustrates linear bends, for acetylene, and INPUT CARD>! tests the closed shell LDA density functional program. INPUT CARD>! INPUT CARD>! At the input geometry, INPUT CARD>! the FINAL E= -76.5352334525 after 15 iterations, INPUT CARD>! and the RMS gradient is 0.0944557. INPUT CARD>! INPUT CARD>! At the optimized geometry, 5 steps later, INPUT CARD>! the FINAL E= -76.5841347569, RMS gradient=0.0000007, INPUT CARD>! R(CC)=1.21193 and R(CH)=1.07797. INPUT CARD>! INPUT CARD> $CONTRL SCFTYP=RHF DFTTYP=SVWN RUNTYP=OPTIMIZE NZVAR=5 $END INPUT CARD> $SYSTEM TIMLIM=3 $END INPUT CARD> $BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END INPUT CARD> $GUESS GUESS=HUCKEL $END INPUT CARD>! Note, this OPTTOL is smaller than the accuracy of the INPUT CARD>! integration grid actually supports (see REFS.DOC) INPUT CARD> $STATPT OPTTOL=0.00001 $END INPUT CARD> $DATA INPUT CARD>Acetylene geometry optimization in internal coordinates INPUT CARD>Dnh 4 INPUT CARD> INPUT CARD>CARBON 6.0 0.0 0.0 0.70 INPUT CARD>HYDROGEN 1.0 0.0 0.0 1.78 INPUT CARD> $END INPUT CARD> $ZMAT IZMAT(1)=1,1,2, 1,1,3, 1,2,4, INPUT CARD> 5,1,2,4, 5,2,1,3 $END INPUT CARD>------- XZ is 1st plane for both bends ------- INPUT CARD> $LIBE APTS(1)=1.0,0.0,0.0,1.0,0.0,0.0 $END 1000000 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 --------- Acetylene geometry optimization in internal coordinates THE POINT GROUP OF THE MOLECULE IS DNH THE ORDER OF THE PRINCIPAL AXIS IS 4 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z CARBON 6.0 0.0000000000 0.0000000000 -1.3228081914 CARBON 6.0 0.0000000000 0.0000000000 1.3228081914 HYDROGEN 1.0 0.0000000000 0.0000000000 -3.3637122581 HYDROGEN 1.0 0.0000000000 0.0000000000 3.3637122581 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 CARB 2 CARB 3 HYDR 4 HYDR 1 CARB 0.0000000 1.4000000 * 1.0800000 * 2.4800000 * 2 CARB 1.4000000 * 0.0000000 2.4800000 * 1.0800000 * 3 HYDR 1.0800000 * 2.4800000 * 0.0000000 3.5600000 4 HYDR 2.4800000 * 1.0800000 * 3.5600000 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) CARBON 5 S 1 3047.5248800 0.001834737132 5 S 2 457.3695180 0.014037322813 5 S 3 103.9486850 0.068842622264 5 S 4 29.2101553 0.232184443216 5 S 5 9.2866630 0.467941348435 5 S 6 3.1639270 0.362311985337 6 L 7 7.8682723 -0.119332419775 0.068999066591 6 L 8 1.8812885 -0.160854151696 0.316423960957 6 L 9 0.5442493 1.143456437840 0.744308290898 7 L 10 0.1687145 1.000000000000 1.000000000000 8 D 11 0.8000000 1.000000000000 HYDROGEN 11 S 12 18.7311370 0.033494604338 11 S 13 2.8253944 0.234726953484 11 S 14 0.6401217 0.813757326146 12 S 15 0.1612778 1.000000000000 TOTAL NUMBER OF BASIS SET SHELLS = 12 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 34 NUMBER OF ELECTRONS = 14 CHARGE OF MOLECULE = 0 SPIN MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 7 NUMBER OF OCCUPIED ORBITALS (BETA ) = 7 TOTAL NUMBER OF ATOMS = 4 THE NUCLEAR REPULSION ENERGY IS 22.1963425659 THIS MOLECULE IS RECOGNIZED AS BEING LINEAR, ORBITAL LZ DEGENERACY TOLERANCE ETOLLZ= 1.00E-06 LEBEDEV GRID-BASED DFT OPTIONS ------------------------------ DFTTYP=SVWN NRAD = 96 NLEB = 302 NRAD0 = 24 NLEB0 = 110 SWOFF = 5.00E-03 (PURE SCF -> DFT) SWITCH= 3.00E-04 (COARSE -> TIGHT GRID) THRESH= 0.00E+00 GTHRE= 1.00E+00 GRIMME'S EMPIRICAL DISPERSION CORRECTION= F $CONTRL OPTIONS --------------- SCFTYP=RHF RUNTYP=OPTIMIZE EXETYP=RUN MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE DFTTYP=SVWN TDDFT =NONE MULT = 1 ICHARG= 0 NZVAR = 5 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= 1000000 WORDS (ON EVERY NODE). DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE, MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 0 WORDS/PROCESSOR. TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 1000000 WORDS. TIMLIM= 3.00 MINUTES, OR 0.0 DAYS. PARALL= F BALTYP= DLB KDIAG= 0 COREFL= F MXSEQ2= 300 MXSEQ3= 150 ---------------- PROPERTIES INPUT ---------------- MOMENTS FIELD POTENTIAL DENSITY IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0 WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH IEMINT= 0 IEFINT= 0 IEDINT= 0 MORB = 0 EXTRAPOLATION IN EFFECT DIIS IN EFFECT ORBITAL PRINTING OPTION: NPREO= 1 34 2 1 ------------------------------- INTEGRAL TRANSFORMATION OPTIONS ------------------------------- NWORD = 0 CUTOFF = 1.0E-09 MPTRAN = 0 DIRTRF = F AOINTS =DUP ---------------------- INTEGRAL INPUT OPTIONS ---------------------- NOPK = 1 NORDER= 0 SCHWRZ= F --- ENCODED Z MATRIX --- COORD TYPE I J K L M N 1 1 1 2 2 1 1 3 3 1 2 4 4 5 1 2 4 5 5 2 1 3 THE DETERMINANT OF THE G MATRIX IS 10**( -3) -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 1 2 2.6456164 1.4000000 2 STRETCH 1 3 2.0409041 1.0800000 3 STRETCH 2 4 2.0409041 1.0800000 4 LIN.BEND 1 2 4 3.1415927 180.0000000 5 LIN.BEND 1 2 4 3.1415927 180.0000000 6 LIN.BEND 2 1 3 3.1415927 180.0000000 7 LIN.BEND 2 1 3 3.1415927 180.0000000 ------------------------------------------ THE POINT GROUP IS DNH, NAXIS= 4, ORDER=16 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A1G = 9 A1U = 0 B1G = 1 B1U = 1 A2G = 0 A2U = 9 B2G = 1 B2U = 1 EG = 3 EU = 3 ..... DONE SETTING UP THE RUN ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 0.00% ----------------------------- STATIONARY POINT LOCATION RUN ----------------------------- OBTAINING INITIAL HESSIAN, HESS=GUESS DIAGONAL GUESS HESSIAN IN INTERNAL COORDS IS 1 0.4727 2 0.3532 3 0.3532 4 0.2500 5 0.2500 6 0.2500 7 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 SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ CARBON 6.0 0.0000000000 0.0000000000 0.7000000000 HYDROGEN 1.0 0.0000000000 0.0000000000 1.7800000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ CARBON 6.0 0.0000000000 0.0000000000 -0.7000000000 CARBON 6.0 0.0000000000 0.0000000000 0.7000000000 HYDROGEN 1.0 0.0000000000 0.0000000000 -1.7800000000 HYDROGEN 1.0 0.0000000000 0.0000000000 1.7800000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 1 2 2.6456164 1.4000000 2 STRETCH 1 3 2.0409041 1.0800000 3 STRETCH 2 4 2.0409041 1.0800000 4 LIN.BEND 1 2 4 3.1415927 180.0000000 5 LIN.BEND 1 2 4 3.1415927 180.0000000 6 LIN.BEND 2 1 3 3.1415927 180.0000000 7 LIN.BEND 2 1 3 3.1415927 180.0000000 ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 50.00% ------------- GUESS OPTIONS ------------- GUESS =HUCKEL NORB = 0 NORDER= 0 MIX = F PRTMO = F PUNMO = F TOLZ = 1.0E-08 TOLE = 1.0E-05 SYMDEN= F PURIFY= F INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE. HUCKEL GUESS REQUIRES 12016 WORDS. SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 7 ORBITALS ARE OCCUPIED ( 2 CORE ORBITALS). 3=A1G 4=A2U 5=A1G 6=EU 7=EU 8=EG 9=EG 10=A2U 11=A1G 12=A2U 13=A1G 14=A1G 15=A1G 16=A1G 17=A1G ...... END OF INITIAL ORBITAL SELECTION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 66.67% ---------------------- 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 90474 WORDS OF MEMORY. II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 4 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 305 II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 2380 II,JST,KST,LST = 9 1 1 1 NREC = 2 INTLOC = 185 II,JST,KST,LST = 10 1 1 1 NREC = 2 INTLOC = 185 II,JST,KST,LST = 11 1 1 1 NREC = 2 INTLOC = 185 II,JST,KST,LST = 12 1 1 1 NREC = 2 INTLOC = 5204 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 26511 2 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 66.67% -------------------------- R-SVWN SCF CALCULATION -------------------------- NUCLEAR ENERGY = 22.1963425659 MAXIT = 30 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=T DEM=F SOSCF=F DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) MEMORY REQUIRED FOR RHF ITERS= 203623 WORDS. DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 EXCHANGE FUNCTIONAL =SLATER CORRELATION FUNCTIONAL=VWN5 DFT THRESHOLD =.345E-07 GRID CHANGE THRESHOLD =.300E-03 FOR AN EULER-MACLAURIN QUADRATURE USING 96 RADIAL POINTS: SMALLEST GAUSSIAN PRIMITIVE EXPONENT= 0.1612777588 OF TYPE -S- ON ATOM NUMBER 3 HAS RADIAL NORMALIZATION= 1.000000 LARGEST GAUSSIAN PRIMITIVE EXPONENT= 3047.5248800000 OF TYPE -S- ON ATOM NUMBER 1 HAS RADIAL NORMALIZATION= 1.000000 DFT IS SWITCHED OFF, PERFORMING PURE SCF UNTIL SWOFF THRESHOLD IS REACHED. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -76.5971367665 -76.5971367665 0.138168084 0.477205508 2 1 0 -76.7357350229 -0.1385982564 0.028488026 0.050278404 3 2 0 -76.7415936260 -0.0058586031 0.010344920 0.011768335 4 3 0 -76.7420512070 -0.0004575811 0.002096412 0.003456942 CONVERGED TO SWOFF, SO DFT CALCULATION IS NOW SWITCHED ON. * * * INITIATING DIIS PROCEDURE * * * 5 4 0 -76.5144351491 0.2276160579 0.072423273 0.241524904 6 5 0 -76.5321845080 -0.0177493589 0.040604912 0.041451567 7 6 0 -76.5328182706 -0.0006337627 0.017698661 0.033415693 8 7 0 -76.5351491170 -0.0023308463 0.000915390 0.001347736 9 8 0 -76.5351513721 -0.0000022551 0.000025998 0.000016934 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 10 9 0 -76.5352316746 -0.0000803025 0.000578435 0.001308397 11 10 0 -76.5352333319 -0.0000016573 0.000284451 0.000337091 12 11 0 -76.5352334104 -0.0000000785 0.000104007 0.000176496 13 12 0 -76.5352334504 -0.0000000400 0.000018109 0.000033164 14 13 0 -76.5352334525 -0.0000000021 0.000000422 0.000000476 15 14 0 -76.5352334525 0.0000000000 0.000000066 0.000000066 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.8 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-SVWN ENERGY IS -76.5352334525 AFTER 15 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -10.5588322246 TOTAL ELECTRON NUMBER = 13.9999999887 LZ VALUE ANALYSIS FOR THE MOS ---------------------------------------- MO 1 ( 1) HAS LZ(WEIGHT)= 0.00(100.0%) MO 2 ( 2) HAS LZ(WEIGHT)= 0.00(100.0%) MO 3 ( 3) HAS LZ(WEIGHT)= 0.00(100.0%) MO 4 ( 4) HAS LZ(WEIGHT)= 0.00(100.0%) MO 5 ( 5) HAS LZ(WEIGHT)= 0.00(100.0%) MO 6 ( 6) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 7 ( 6) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 8 ( 7) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 9 ( 7) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 10 ( 8) HAS LZ(WEIGHT)= 0.00(100.0%) MO 11 ( 9) HAS LZ(WEIGHT)= 0.00(100.0%) MO 12 ( 10) HAS LZ(WEIGHT)= 0.00(100.0%) MO 13 ( 11) HAS LZ(WEIGHT)= 0.00(100.0%) MO 14 ( 12) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 15 ( 12) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 16 ( 13) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 17 ( 13) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 18 ( 14) HAS LZ(WEIGHT)= 0.00(100.0%) MO 19 ( 15) HAS LZ(WEIGHT)= 0.00(100.0%) MO 20 ( 16) HAS LZ(WEIGHT)= 0.00(100.0%) MO 21 ( 17) HAS LZ(WEIGHT)= 0.00(100.0%) MO 22 ( 18) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 23 ( 18) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 24 ( 19) HAS LZ(WEIGHT)= 0.00(100.0%) MO 25 ( 20) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%) MO 26 ( 20) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%) MO 27 ( 21) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%) MO 28 ( 21) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%) MO 29 ( 22) HAS LZ(WEIGHT)= 0.00(100.0%) MO 30 ( 23) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 31 ( 23) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 32 ( 24) HAS LZ(WEIGHT)= 0.00(100.0%) MO 33 ( 25) HAS LZ(WEIGHT)= 0.00(100.0%) MO 34 ( 26) HAS LZ(WEIGHT)= 0.00(100.0%) ------------ EIGENVECTORS ------------ 1 2 3 4 5 -9.8394 -9.8390 -0.6321 -0.5211 -0.4287 A1G A2U A1G A2U A1G 1 C 1 S 0.699605 0.699768 -0.164379 -0.119178 -0.012420 2 C 1 S 0.048469 0.048920 0.323451 0.239016 0.026838 3 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 1 Z -0.000541 -0.000187 0.082396 -0.198080 0.394404 6 C 1 S -0.002839 -0.002776 0.276927 0.225382 0.031726 7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 1 Z 0.000433 0.001365 -0.013532 -0.069770 0.085204 10 C 1 XX -0.013002 -0.012884 -0.014712 -0.009563 -0.000429 11 C 1 YY -0.013002 -0.012884 -0.014712 -0.009563 -0.000429 12 C 1 ZZ -0.012340 -0.012394 0.013235 0.013927 -0.011212 13 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 2 S 0.699605 -0.699768 -0.164379 0.119178 -0.012420 17 C 2 S 0.048469 -0.048920 0.323451 -0.239016 0.026838 18 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 2 Y 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 2 Z 0.000541 -0.000187 -0.082396 -0.198080 -0.394404 21 C 2 S -0.002839 0.002776 0.276927 -0.225382 0.031726 22 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 2 Y 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 2 Z -0.000433 0.001365 0.013532 -0.069770 -0.085204 25 C 2 XX -0.013002 0.012884 -0.014712 0.009563 -0.000429 26 C 2 YY -0.013002 0.012884 -0.014712 0.009563 -0.000429 27 C 2 ZZ -0.012340 0.012394 0.013235 -0.013927 -0.011212 28 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000 29 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 30 C 2 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 3 S -0.000416 -0.000243 0.097583 0.203232 -0.207384 32 H 3 S 0.000690 0.001198 0.019199 0.110638 -0.182652 33 H 4 S -0.000416 0.000243 0.097583 -0.203232 -0.207384 34 H 4 S 0.000690 -0.001198 0.019199 -0.110638 -0.182652 6 7 8 9 10 -0.2283 -0.2283 -0.0387 -0.0387 0.0399 EU EU EG EG A2U 1 C 1 S 0.000000 0.000000 0.000000 0.000000 0.124364 2 C 1 S 0.000000 0.000000 0.000000 0.000000 -0.264311 3 C 1 X 0.416320 0.000000 0.000000 0.455376 0.000000 4 C 1 Y 0.000000 0.416320 0.455376 0.000000 0.000000 5 C 1 Z 0.000000 0.000000 0.000000 0.000000 -0.004877 6 C 1 S 0.000000 0.000000 0.000000 0.000000 -0.784975 7 C 1 X 0.280113 0.000000 0.000000 0.545183 0.000000 8 C 1 Y 0.000000 0.280113 0.545183 0.000000 0.000000 9 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.654541 10 C 1 XX 0.000000 0.000000 0.000000 0.000000 -0.006285 11 C 1 YY 0.000000 0.000000 0.000000 0.000000 -0.006285 12 C 1 ZZ 0.000000 0.000000 0.000000 0.000000 0.034322 13 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 1 XZ 0.008598 0.000000 0.000000 -0.029824 0.000000 15 C 1 YZ 0.000000 0.008598 -0.029824 0.000000 0.000000 16 C 2 S 0.000000 0.000000 0.000000 0.000000 -0.124364 17 C 2 S 0.000000 0.000000 0.000000 0.000000 0.264311 18 C 2 X 0.416320 0.000000 0.000000 -0.455376 0.000000 19 C 2 Y 0.000000 0.416320 -0.455376 0.000000 0.000000 20 C 2 Z 0.000000 0.000000 0.000000 0.000000 -0.004877 21 C 2 S 0.000000 0.000000 0.000000 0.000000 0.784975 22 C 2 X 0.280113 0.000000 0.000000 -0.545183 0.000000 23 C 2 Y 0.000000 0.280113 -0.545183 0.000000 0.000000 24 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.654541 25 C 2 XX 0.000000 0.000000 0.000000 0.000000 0.006285 26 C 2 YY 0.000000 0.000000 0.000000 0.000000 0.006285 27 C 2 ZZ 0.000000 0.000000 0.000000 0.000000 -0.034322 28 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000 29 C 2 XZ -0.008598 0.000000 0.000000 -0.029824 0.000000 30 C 2 YZ 0.000000 -0.008598 -0.029824 0.000000 0.000000 31 H 3 S 0.000000 0.000000 0.000000 0.000000 0.181846 32 H 3 S 0.000000 0.000000 0.000000 0.000000 1.277048 33 H 4 S 0.000000 0.000000 0.000000 0.000000 -0.181846 34 H 4 S 0.000000 0.000000 0.000000 0.000000 -1.277048 11 12 13 14 15 0.1144 0.3087 0.4600 0.5017 0.5017 A1G A2U A1G EU EU 1 C 1 S 0.058621 -0.089450 0.005567 0.000000 0.000000 2 C 1 S -0.057846 -0.019284 0.750801 0.000000 0.000000 3 C 1 X 0.000000 0.000000 0.000000 0.734303 0.000000 4 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.734303 5 C 1 Z 0.330924 0.399234 0.200675 0.000000 0.000000 6 C 1 S -1.165340 2.527611 -0.584389 0.000000 0.000000 7 C 1 X 0.000000 0.000000 0.000000 -0.658486 0.000000 8 C 1 Y 0.000000 0.000000 0.000000 0.000000 -0.658486 9 C 1 Z 0.641701 2.991821 -0.333854 0.000000 0.000000 10 C 1 XX 0.001067 0.005557 0.013824 0.000000 0.000000 11 C 1 YY 0.001067 0.005557 0.013824 0.000000 0.000000 12 C 1 ZZ 0.010794 -0.073773 0.153522 0.000000 0.000000 13 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 1 XZ 0.000000 0.000000 0.000000 0.042677 0.000000 15 C 1 YZ 0.000000 0.000000 0.000000 0.000000 0.042677 16 C 2 S 0.058621 0.089450 0.005567 0.000000 0.000000 17 C 2 S -0.057846 0.019284 0.750801 0.000000 0.000000 18 C 2 X 0.000000 0.000000 0.000000 0.734303 0.000000 19 C 2 Y 0.000000 0.000000 0.000000 0.000000 0.734303 20 C 2 Z -0.330924 0.399234 -0.200675 0.000000 0.000000 21 C 2 S -1.165340 -2.527611 -0.584389 0.000000 0.000000 22 C 2 X 0.000000 0.000000 0.000000 -0.658486 0.000000 23 C 2 Y 0.000000 0.000000 0.000000 0.000000 -0.658486 24 C 2 Z -0.641701 2.991821 0.333854 0.000000 0.000000 25 C 2 XX 0.001067 -0.005557 0.013824 0.000000 0.000000 26 C 2 YY 0.001067 -0.005557 0.013824 0.000000 0.000000 27 C 2 ZZ 0.010794 0.073773 0.153522 0.000000 0.000000 28 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000 29 C 2 XZ 0.000000 0.000000 0.000000 -0.042677 0.000000 30 C 2 YZ 0.000000 0.000000 0.000000 0.000000 -0.042677 31 H 3 S 0.086187 -0.277302 0.386616 0.000000 0.000000 32 H 3 S 1.484769 1.914963 -0.450923 0.000000 0.000000 33 H 4 S 0.086187 0.277302 0.386616 0.000000 0.000000 34 H 4 S 1.484769 -1.914963 -0.450923 0.000000 0.000000 16 17 18 19 20 0.5684 0.5684 0.7058 0.7915 0.8860 EG EG A2U A1G A2U 1 C 1 S 0.000000 0.000000 -0.035606 0.020368 0.006708 2 C 1 S 0.000000 0.000000 0.691309 -0.667567 -0.669282 3 C 1 X 0.000000 -0.758383 0.000000 0.000000 0.000000 4 C 1 Y -0.758383 0.000000 0.000000 0.000000 0.000000 5 C 1 Z 0.000000 0.000000 -0.465252 0.653436 -0.797390 6 C 1 S 0.000000 0.000000 1.503678 2.246641 2.386699 7 C 1 X 0.000000 1.133745 0.000000 0.000000 0.000000 8 C 1 Y 1.133745 0.000000 0.000000 0.000000 0.000000 9 C 1 Z 0.000000 0.000000 4.388404 -1.855523 2.088661 10 C 1 XX 0.000000 0.000000 0.025703 -0.067221 -0.045078 11 C 1 YY 0.000000 0.000000 0.025703 -0.067221 -0.045078 12 C 1 ZZ 0.000000 0.000000 0.128181 0.024233 0.023789 13 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 1 XZ 0.000000 0.007686 0.000000 0.000000 0.000000 15 C 1 YZ 0.007686 0.000000 0.000000 0.000000 0.000000 16 C 2 S 0.000000 0.000000 0.035606 0.020368 -0.006708 17 C 2 S 0.000000 0.000000 -0.691309 -0.667567 0.669282 18 C 2 X 0.000000 0.758383 0.000000 0.000000 0.000000 19 C 2 Y 0.758383 0.000000 0.000000 0.000000 0.000000 20 C 2 Z 0.000000 0.000000 -0.465252 -0.653436 -0.797390 21 C 2 S 0.000000 0.000000 -1.503678 2.246641 -2.386699 22 C 2 X 0.000000 -1.133745 0.000000 0.000000 0.000000 23 C 2 Y -1.133745 0.000000 0.000000 0.000000 0.000000 24 C 2 Z 0.000000 0.000000 4.388404 1.855523 2.088661 25 C 2 XX 0.000000 0.000000 -0.025703 -0.067221 0.045078 26 C 2 YY 0.000000 0.000000 -0.025703 -0.067221 0.045078 27 C 2 ZZ 0.000000 0.000000 -0.128181 0.024233 -0.023789 28 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000 29 C 2 XZ 0.000000 0.007686 0.000000 0.000000 0.000000 30 C 2 YZ 0.007686 0.000000 0.000000 0.000000 0.000000 31 H 3 S 0.000000 0.000000 0.140533 0.213372 -0.590452 32 H 3 S 0.000000 0.000000 2.419378 -1.985170 1.065031 33 H 4 S 0.000000 0.000000 -0.140533 0.213372 0.590452 34 H 4 S 0.000000 0.000000 -2.419378 -1.985170 -1.065031 21 22 23 24 25 0.9128 1.3583 1.3583 1.3874 1.5388 A1G EU EU A2U B2G 1 C 1 S 0.021253 0.000000 0.000000 -0.049952 0.000000 2 C 1 S -0.502891 0.000000 0.000000 -1.243537 0.000000 3 C 1 X 0.000000 -0.127208 0.000000 0.000000 0.000000 4 C 1 Y 0.000000 0.000000 -0.127208 0.000000 0.000000 5 C 1 Z -0.232191 0.000000 0.000000 -0.064936 0.000000 6 C 1 S -0.329510 0.000000 0.000000 7.915518 0.000000 7 C 1 X 0.000000 0.014157 0.000000 0.000000 0.000000 8 C 1 Y 0.000000 0.000000 0.014157 0.000000 0.000000 9 C 1 Z 1.183866 0.000000 0.000000 7.126402 0.000000 10 C 1 XX -0.050022 0.000000 0.000000 -0.066658 0.000000 11 C 1 YY -0.050022 0.000000 0.000000 -0.066658 0.000000 12 C 1 ZZ 0.016297 0.000000 0.000000 0.175259 0.000000 13 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.686535 14 C 1 XZ 0.000000 0.629622 0.000000 0.000000 0.000000 15 C 1 YZ 0.000000 0.000000 0.629622 0.000000 0.000000 16 C 2 S 0.021253 0.000000 0.000000 0.049952 0.000000 17 C 2 S -0.502891 0.000000 0.000000 1.243537 0.000000 18 C 2 X 0.000000 -0.127208 0.000000 0.000000 0.000000 19 C 2 Y 0.000000 0.000000 -0.127208 0.000000 0.000000 20 C 2 Z 0.232191 0.000000 0.000000 -0.064936 0.000000 21 C 2 S -0.329510 0.000000 0.000000 -7.915518 0.000000 22 C 2 X 0.000000 0.014157 0.000000 0.000000 0.000000 23 C 2 Y 0.000000 0.000000 0.014157 0.000000 0.000000 24 C 2 Z -1.183866 0.000000 0.000000 7.126402 0.000000 25 C 2 XX -0.050022 0.000000 0.000000 0.066658 0.000000 26 C 2 YY -0.050022 0.000000 0.000000 0.066658 0.000000 27 C 2 ZZ 0.016297 0.000000 0.000000 -0.175259 0.000000 28 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.686535 29 C 2 XZ 0.000000 -0.629622 0.000000 0.000000 0.000000 30 C 2 YZ 0.000000 0.000000 -0.629622 0.000000 0.000000 31 H 3 S 0.798090 0.000000 0.000000 0.804429 0.000000 32 H 3 S 0.217431 0.000000 0.000000 1.971239 0.000000 33 H 4 S 0.798090 0.000000 0.000000 -0.804429 0.000000 34 H 4 S 0.217431 0.000000 0.000000 -1.971239 0.000000 26 27 28 29 30 1.5388 1.7779 1.7779 2.1679 2.2064 B1G B1U B2U A1G EG 1 C 1 S 0.000000 0.000000 0.000000 -0.043014 0.000000 2 C 1 S 0.000000 0.000000 0.000000 -0.128841 0.000000 3 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.074441 5 C 1 Z 0.000000 0.000000 0.000000 -0.355702 0.000000 6 C 1 S 0.000000 0.000000 0.000000 0.211927 0.000000 7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.271967 9 C 1 Z 0.000000 0.000000 0.000000 0.217662 0.000000 10 C 1 XX 0.594557 0.000000 0.631892 -0.479474 0.000000 11 C 1 YY -0.594557 0.000000 -0.631892 -0.479474 0.000000 12 C 1 ZZ 0.000000 0.000000 0.000000 0.622584 0.000000 13 C 1 XY 0.000000 0.729646 0.000000 0.000000 0.000000 14 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 1 YZ 0.000000 0.000000 0.000000 0.000000 0.867515 16 C 2 S 0.000000 0.000000 0.000000 -0.043014 0.000000 17 C 2 S 0.000000 0.000000 0.000000 -0.128841 0.000000 18 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 2 Y 0.000000 0.000000 0.000000 0.000000 -0.074441 20 C 2 Z 0.000000 0.000000 0.000000 0.355702 0.000000 21 C 2 S 0.000000 0.000000 0.000000 0.211927 0.000000 22 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 2 Y 0.000000 0.000000 0.000000 0.000000 -0.271967 24 C 2 Z 0.000000 0.000000 0.000000 -0.217662 0.000000 25 C 2 XX 0.594557 0.000000 -0.631892 -0.479474 0.000000 26 C 2 YY -0.594557 0.000000 0.631892 -0.479474 0.000000 27 C 2 ZZ 0.000000 0.000000 0.000000 0.622584 0.000000 28 C 2 XY 0.000000 -0.729646 0.000000 0.000000 0.000000 29 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 30 C 2 YZ 0.000000 0.000000 0.000000 0.000000 0.867515 31 H 3 S 0.000000 0.000000 0.000000 -0.514484 0.000000 32 H 3 S 0.000000 0.000000 0.000000 0.271752 0.000000 33 H 4 S 0.000000 0.000000 0.000000 -0.514484 0.000000 34 H 4 S 0.000000 0.000000 0.000000 0.271752 0.000000 31 32 33 34 2.2064 2.8283 3.8685 4.2309 EG A2U A1G A2U 1 C 1 S 0.000000 -0.118503 -0.319191 -0.322772 2 C 1 S 0.000000 0.409143 2.280195 2.055490 3 C 1 X 0.074441 0.000000 0.000000 0.000000 4 C 1 Y 0.000000 0.000000 0.000000 0.000000 5 C 1 Z 0.000000 0.450679 0.122083 -0.357604 6 C 1 S 0.000000 2.354662 0.633028 1.912051 7 C 1 X 0.271967 0.000000 0.000000 0.000000 8 C 1 Y 0.000000 0.000000 0.000000 0.000000 9 C 1 Z 0.000000 1.770517 -0.118988 0.828332 10 C 1 XX 0.000000 -0.716967 -1.224033 -1.164522 11 C 1 YY 0.000000 -0.716967 -1.224033 -1.164522 12 C 1 ZZ 0.000000 0.976870 -1.246327 -1.863310 13 C 1 XY 0.000000 0.000000 0.000000 0.000000 14 C 1 XZ 0.867515 0.000000 0.000000 0.000000 15 C 1 YZ 0.000000 0.000000 0.000000 0.000000 16 C 2 S 0.000000 0.118503 -0.319191 0.322772 17 C 2 S 0.000000 -0.409143 2.280195 -2.055490 18 C 2 X -0.074441 0.000000 0.000000 0.000000 19 C 2 Y 0.000000 0.000000 0.000000 0.000000 20 C 2 Z 0.000000 0.450679 -0.122083 -0.357604 21 C 2 S 0.000000 -2.354662 0.633028 -1.912051 22 C 2 X -0.271967 0.000000 0.000000 0.000000 23 C 2 Y 0.000000 0.000000 0.000000 0.000000 24 C 2 Z 0.000000 1.770517 0.118988 0.828332 25 C 2 XX 0.000000 0.716967 -1.224033 1.164522 26 C 2 YY 0.000000 0.716967 -1.224033 1.164522 27 C 2 ZZ 0.000000 -0.976870 -1.246327 1.863310 28 C 2 XY 0.000000 0.000000 0.000000 0.000000 29 C 2 XZ 0.867515 0.000000 0.000000 0.000000 30 C 2 YZ 0.000000 0.000000 0.000000 0.000000 31 H 3 S 0.000000 -0.401472 0.175393 0.371184 32 H 3 S 0.000000 0.666293 -0.285537 -0.101917 33 H 4 S 0.000000 0.401472 0.175393 -0.371184 34 H 4 S 0.000000 -0.666293 -0.285537 0.101917 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.82 TOTAL CPU TIME = 0.9 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.4 SECONDS, CPU UTILIZATION IS 62.77% --------------------------------------------------------------------- PROPERTIES FOR THE SVWN DFT FUNCTIONAL (RHF TYPE) DENSITY MATRIX --------------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -146.8065999868 TWO ELECTRON ENERGY = 48.0750239684 NUCLEAR REPULSION ENERGY = 22.1963425659 ------------------ TOTAL ENERGY = -76.5352334525 ELECTRON-ELECTRON POTENTIAL ENERGY = 48.0750239684 NUCLEUS-ELECTRON POTENTIAL ENERGY = -222.2398615191 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 22.1963425659 ------------------ TOTAL POTENTIAL ENERGY = -151.9684949847 TOTAL KINETIC ENERGY = 75.4332615322 VIRIAL RATIO (V/T) = 2.0146085679 --------------------------------------- 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 0.999917 0.999851 0.925919 0.652108 0.651429 2 0.999917 0.999851 0.925919 0.652108 0.651429 3 0.000083 0.000149 0.074081 0.347892 0.348571 4 0.000083 0.000149 0.074081 0.347892 0.348571 6 7 2.000000 2.000000 1 1.000000 1.000000 2 1.000000 1.000000 3 0.000000 0.000000 4 0.000000 0.000000 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.98603 1.97750 2 C 1 S 0.71239 0.37764 3 C 1 X 0.56765 0.52217 4 C 1 Y 0.56765 0.52217 5 C 1 Z 0.74573 0.63547 6 C 1 S 0.63791 0.38650 7 C 1 X 0.43028 0.47226 8 C 1 Y 0.43028 0.47226 9 C 1 Z 0.17130 0.39977 10 C 1 XX -0.02436 0.11333 11 C 1 YY -0.02436 0.11333 12 C 1 ZZ 0.02457 0.22452 13 C 1 XY 0.00000 0.00000 14 C 1 XZ 0.00207 0.00557 15 C 1 YZ 0.00207 0.00557 16 C 2 S 1.98603 1.97750 17 C 2 S 0.71239 0.37764 18 C 2 X 0.56765 0.52217 19 C 2 Y 0.56765 0.52217 20 C 2 Z 0.74573 0.63547 21 C 2 S 0.63791 0.38650 22 C 2 X 0.43028 0.47226 23 C 2 Y 0.43028 0.47226 24 C 2 Z 0.17130 0.39977 25 C 2 XX -0.02436 0.11333 26 C 2 YY -0.02436 0.11333 27 C 2 ZZ 0.02457 0.22452 28 C 2 XY 0.00000 0.00000 29 C 2 XZ 0.00207 0.00557 30 C 2 YZ 0.00207 0.00557 31 H 3 S 0.48054 0.42453 32 H 3 S 0.29024 0.34742 33 H 4 S 0.48054 0.42453 34 H 4 S 0.29024 0.34742 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 1 5.0486052 2 0.8545781 5.0486052 3 0.3509461 -0.0249061 0.4434955 4 -0.0249061 0.3509461 0.0012411 0.4434955 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 CARBON 6.229223 -0.229223 6.228049 -0.228049 2 CARBON 6.229223 -0.229223 6.228049 -0.228049 3 HYDROGEN 0.770777 0.229223 0.771951 0.228049 4 HYDROGEN 0.770777 0.229223 0.771951 0.228049 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 1.400 2.953 1 3 1.080 0.898 2 4 1.080 0.898 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 CARBON 3.869 3.869 0.000 2 CARBON 3.869 3.869 0.000 3 HYDROGEN 0.921 0.921 0.000 4 HYDROGEN 0.921 0.921 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 0.000000 0.000000 0.000000 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.9 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.4 SECONDS, CPU UTILIZATION IS 62.77% 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= 1.4 SECONDS, CPU UTILIZATION IS 63.04% ---------------------- GRADIENT OF THE ENERGY ---------------------- MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 169909 WORDS. STEP CPU TIME = 0.24 TOTAL CPU TIME = 1.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.6 SECONDS, CPU UTILIZATION IS 68.52% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 75885 WORDS. USING 990435 WORDS FOR 2E- DERIVATIVE INTEGRAL CONTRIBUTIONS. THE COARSE/FINE SCHWARZ SCREENINGS SKIPPED 0/ 0 BLOCKS. THE NUMBER OF GRADIENT INTEGRAL BLOCKS COMPUTED WAS 1508 ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.04 TOTAL CPU TIME = 1.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.7 SECONDS, CPU UTILIZATION IS 68.86% NSERCH= 0 ENERGY= -76.5352335 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 CARBON 6.0 0.0000000 0.0000000 -0.2313668 2 CARBON 6.0 0.0000000 0.0000000 0.2313668 3 HYDROGEN 1.0 0.0000000 0.0000000 0.0008469 4 HYDROGEN 1.0 0.0000000 0.0000000 -0.0008469 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ---------------------------------------------------------------- 1 STRETCH 1 2 1.4000000 0.2305199 2 STRETCH 1 3 1.0800000 -0.0008469 3 STRETCH 2 4 1.0800000 -0.0008469 4 LIN.BEND 1 2 4 180.0000000 0.0000000 5 LIN.BEND 1 2 4 180.0000000 0.0000000 6 LIN.BEND 2 1 3 180.0000000 0.0000000 7 LIN.BEND 2 1 3 180.0000000 0.0000000 NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, SO THE FOLLOWING GRADIENTS ARE CARTESIAN. MAXIMUM GRADIENT = 0.2313668 RMS GRADIENT = 0.0944557 NSERCH: 0 E= -76.5352334525 GRAD. MAX= 0.2313668 R.M.S.= 0.0944557 FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.487639 TRIM/QA LAMBDA FOR NON-TS MODES = -0.29567609 TRIM/QA STEP HAS LENGTH = 0.300000 RADIUS OF STEP TAKEN= 0.30000 CURRENT TRUST RADIUS= 0.30000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 1 ... COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ CARBON 6.0 0.0000000000 0.0000000000 0.6206249151 HYDROGEN 1.0 0.0000000000 0.0000000000 1.7013156049 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ CARBON 6.0 0.0000000000 0.0000000000 -0.6206249151 CARBON 6.0 0.0000000000 0.0000000000 0.6206249151 HYDROGEN 1.0 0.0000000000 0.0000000000 -1.7013156049 HYDROGEN 1.0 0.0000000000 0.0000000000 1.7013156049 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 1 2 2.3456221 1.2412498 2 STRETCH 1 3 2.0422093 1.0806907 3 STRETCH 2 4 2.0422093 1.0806907 4 LIN.BEND 1 2 4 3.1415927 180.0000000 5 LIN.BEND 1 2 4 3.1415927 180.0000000 6 LIN.BEND 2 1 3 3.1415927 180.0000000 7 LIN.BEND 2 1 3 3.1415927 180.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 CARB 2 CARB 3 HYDR 4 HYDR 1 CARB 0.0000000 1.2412498 * 1.0806907 * 2.3219405 * 2 CARB 1.2412498 * 0.0000000 2.3219405 * 1.0806907 * 3 HYDR 1.0806907 * 2.3219405 * 0.0000000 3.4026312 4 HYDR 2.3219405 * 1.0806907 * 3.4026312 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.7 SECONDS, CPU UTILIZATION IS 68.86% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 26521 2 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 1.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.7 SECONDS, CPU UTILIZATION IS 69.23% -------------------------- R-SVWN SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-04 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 6.00E-03 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -76.5752259354 -76.5752259354 0.045958189 0.058634135 2 1 0 -76.5780139376 -0.0027880022 0.022824457 0.053766035 3 2 0 -76.5815353571 -0.0035214195 0.005159546 0.006905402 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 4 3 0 -76.5825442443 -0.0010088872 0.001113872 0.001229603 5 4 0 -76.5825454637 -0.0000012194 0.000591458 0.000971803 6 5 0 -76.5825468688 -0.0000014051 0.000140677 0.000351439 7 6 0 -76.5825470352 -0.0000001665 0.000009490 0.000018394 8 7 0 -76.5825470356 -0.0000000004 0.000000500 0.000001157 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.6 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-SVWN ENERGY IS -76.5825470356 AFTER 8 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -10.6798591906 TOTAL ELECTRON NUMBER = 13.9999999834 LZ VALUE ANALYSIS FOR THE MOS ---------------------------------------- MO 1 ( 1) HAS LZ(WEIGHT)= 0.00(100.0%) MO 2 ( 2) HAS LZ(WEIGHT)= 0.00(100.0%) MO 3 ( 3) HAS LZ(WEIGHT)= 0.00(100.0%) MO 4 ( 4) HAS LZ(WEIGHT)= 0.00(100.0%) MO 5 ( 5) HAS LZ(WEIGHT)= 0.00(100.0%) MO 6 ( 6) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 7 ( 6) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 8 ( 7) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 9 ( 7) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 10 ( 8) HAS LZ(WEIGHT)= 0.00(100.0%) MO 11 ( 9) HAS LZ(WEIGHT)= 0.00(100.0%) MO 12 ( 10) HAS LZ(WEIGHT)= 0.00(100.0%) MO 13 ( 11) HAS LZ(WEIGHT)= 0.00(100.0%) MO 14 ( 12) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 15 ( 12) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 16 ( 13) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 17 ( 13) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 18 ( 14) HAS LZ(WEIGHT)= 0.00(100.0%) MO 19 ( 15) HAS LZ(WEIGHT)= 0.00(100.0%) MO 20 ( 16) HAS LZ(WEIGHT)= 0.00(100.0%) MO 21 ( 17) HAS LZ(WEIGHT)= 0.00(100.0%) MO 22 ( 18) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 23 ( 18) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 24 ( 19) HAS LZ(WEIGHT)= 0.00(100.0%) MO 25 ( 20) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%) MO 26 ( 20) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%) MO 27 ( 21) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%) MO 28 ( 21) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%) MO 29 ( 22) HAS LZ(WEIGHT)= 0.00(100.0%) MO 30 ( 23) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 31 ( 23) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 32 ( 24) HAS LZ(WEIGHT)= 0.00(100.0%) MO 33 ( 25) HAS LZ(WEIGHT)= 0.00(100.0%) MO 34 ( 26) HAS LZ(WEIGHT)= 0.00(100.0%) ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.66 TOTAL CPU TIME = 1.8 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.6 SECONDS, CPU UTILIZATION IS 70.11% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 1.8 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.6 SECONDS, CPU UTILIZATION IS 70.23% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 169909 WORDS. STEP CPU TIME = 0.24 TOTAL CPU TIME = 2.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.9 SECONDS, CPU UTILIZATION IS 72.73% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.04 TOTAL CPU TIME = 2.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 3.0 SECONDS, CPU UTILIZATION IS 71.14% NSERCH= 1 ENERGY= -76.5825470 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 CARBON 6.0 0.0000000 0.0000000 -0.0537753 2 CARBON 6.0 0.0000000 0.0000000 0.0537753 3 HYDROGEN 1.0 0.0000000 0.0000000 -0.0016741 4 HYDROGEN 1.0 0.0000000 0.0000000 0.0016741 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ---------------------------------------------------------------- 1 STRETCH 1 2 1.2412498 0.0554494 2 STRETCH 1 3 1.0806907 0.0016741 3 STRETCH 2 4 1.0806907 0.0016741 4 LIN.BEND 1 2 4 180.0000000 0.0000000 5 LIN.BEND 1 2 4 180.0000000 0.0000000 6 LIN.BEND 2 1 3 180.0000000 0.0000000 7 LIN.BEND 2 1 3 180.0000000 0.0000000 NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, SO THE FOLLOWING GRADIENTS ARE CARTESIAN. MAXIMUM GRADIENT = 0.0537753 RMS GRADIENT = 0.0219643 NSERCH: 1 E= -76.5825470356 GRAD. MAX= 0.0537753 R.M.S.= 0.0219643 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0473135831 PREDICTED ENERGY CHANGE WAS -0.0478838637 RATIO= 0.988 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.095635 RADIUS OF STEP TAKEN= 0.09564 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 2 ... COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ CARBON 6.0 0.0000000000 0.0000000000 0.5954411633 HYDROGEN 1.0 0.0000000000 0.0000000000 1.6726464532 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ CARBON 6.0 0.0000000000 0.0000000000 -0.5954411633 CARBON 6.0 0.0000000000 0.0000000000 0.5954411633 HYDROGEN 1.0 0.0000000000 0.0000000000 -1.6726464532 HYDROGEN 1.0 0.0000000000 0.0000000000 1.6726464532 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 1 2 2.2504413 1.1908823 2 STRETCH 1 3 2.0356228 1.0772053 3 STRETCH 2 4 2.0356228 1.0772053 4 LIN.BEND 1 2 4 3.1415927 180.0000000 5 LIN.BEND 1 2 4 3.1415927 180.0000000 6 LIN.BEND 2 1 3 3.1415927 180.0000000 7 LIN.BEND 2 1 3 3.1415927 180.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 CARB 2 CARB 3 HYDR 4 HYDR 1 CARB 0.0000000 1.1908823 * 1.0772053 * 2.2680876 * 2 CARB 1.1908823 * 0.0000000 2.2680876 * 1.0772053 * 3 HYDR 1.0772053 * 2.2680876 * 0.0000000 3.3452929 4 HYDR 2.2680876 * 1.0772053 * 3.3452929 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 2.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 3.0 SECONDS, CPU UTILIZATION IS 70.90% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 26525 2 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 2.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 3.0 SECONDS, CPU UTILIZATION IS 71.10% -------------------------- R-SVWN SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 5.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 1.50E-03 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -76.5810429456 -76.5810429456 0.017452756 0.020353595 2 1 0 -76.5813395310 -0.0002965854 0.008766539 0.019030749 3 2 0 -76.5818744955 -0.0005349645 0.001915613 0.002185240 4 3 0 -76.5818859716 -0.0000114761 0.000159663 0.000263778 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 5 4 0 -76.5832357329 -0.0013497613 0.000428168 0.001228153 6 5 0 -76.5832370884 -0.0000013555 0.000119060 0.000178618 7 6 0 -76.5832371077 -0.0000000193 0.000057938 0.000112318 8 7 0 -76.5832371305 -0.0000000229 0.000012131 0.000015335 9 8 0 -76.5832371309 -0.0000000004 0.000000571 0.000000633 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.6 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-SVWN ENERGY IS -76.5832371309 AFTER 9 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -10.7292173592 TOTAL ELECTRON NUMBER = 13.9999999663 LZ VALUE ANALYSIS FOR THE MOS ---------------------------------------- MO 1 ( 1) HAS LZ(WEIGHT)= 0.00(100.0%) MO 2 ( 2) HAS LZ(WEIGHT)= 0.00(100.0%) MO 3 ( 3) HAS LZ(WEIGHT)= 0.00(100.0%) MO 4 ( 4) HAS LZ(WEIGHT)= 0.00(100.0%) MO 5 ( 5) HAS LZ(WEIGHT)= 0.00(100.0%) MO 6 ( 6) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 7 ( 6) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 8 ( 7) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 9 ( 7) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 10 ( 8) HAS LZ(WEIGHT)= 0.00(100.0%) MO 11 ( 9) HAS LZ(WEIGHT)= 0.00(100.0%) MO 12 ( 10) HAS LZ(WEIGHT)= 0.00(100.0%) MO 13 ( 11) HAS LZ(WEIGHT)= 0.00(100.0%) MO 14 ( 12) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 15 ( 12) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 16 ( 13) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 17 ( 13) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 18 ( 14) HAS LZ(WEIGHT)= 0.00(100.0%) MO 19 ( 15) HAS LZ(WEIGHT)= 0.00(100.0%) MO 20 ( 16) HAS LZ(WEIGHT)= 0.00(100.0%) MO 21 ( 17) HAS LZ(WEIGHT)= 0.00(100.0%) MO 22 ( 18) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 23 ( 18) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 24 ( 19) HAS LZ(WEIGHT)= 0.00(100.0%) MO 25 ( 20) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%) MO 26 ( 20) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%) MO 27 ( 21) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%) MO 28 ( 21) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%) MO 29 ( 22) HAS LZ(WEIGHT)= 0.00(100.0%) MO 30 ( 23) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 31 ( 23) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 32 ( 24) HAS LZ(WEIGHT)= 0.00(100.0%) MO 33 ( 25) HAS LZ(WEIGHT)= 0.00(100.0%) MO 34 ( 26) HAS LZ(WEIGHT)= 0.00(100.0%) ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.69 TOTAL CPU TIME = 2.8 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 3.7 SECONDS, CPU UTILIZATION IS 76.08% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 2.8 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 3.7 SECONDS, CPU UTILIZATION IS 76.08% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 169909 WORDS. STEP CPU TIME = 0.24 TOTAL CPU TIME = 3.1 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 4.0 SECONDS, CPU UTILIZATION IS 77.33% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.05 TOTAL CPU TIME = 3.1 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 4.0 SECONDS, CPU UTILIZATION IS 77.61% NSERCH= 2 ENERGY= -76.5832371 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 CARBON 6.0 0.0000000 0.0000000 0.0456754 2 CARBON 6.0 0.0000000 0.0000000 -0.0456754 3 HYDROGEN 1.0 0.0000000 0.0000000 0.0003324 4 HYDROGEN 1.0 0.0000000 0.0000000 -0.0003324 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ---------------------------------------------------------------- 1 STRETCH 1 2 1.1908823 -0.0460078 2 STRETCH 1 3 1.0772053 -0.0003324 3 STRETCH 2 4 1.0772053 -0.0003324 4 LIN.BEND 1 2 4 180.0000000 0.0000000 5 LIN.BEND 1 2 4 180.0000000 0.0000000 6 LIN.BEND 2 1 3 180.0000000 0.0000000 7 LIN.BEND 2 1 3 180.0000000 0.0000000 NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, SO THE FOLLOWING GRADIENTS ARE CARTESIAN. MAXIMUM GRADIENT = 0.0456754 RMS GRADIENT = 0.0186474 NSERCH: 2 E= -76.5832371309 GRAD. MAX= 0.0456754 R.M.S.= 0.0186474 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0006900953 PREDICTED ENERGY CHANGE WAS -0.0026498858 RATIO= 0.260 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.043194 RADIUS OF STEP TAKEN= 0.04319 CURRENT TRUST RADIUS= 0.09564 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 3 ... COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ CARBON 6.0 0.0000000000 0.0000000000 0.6068585174 HYDROGEN 1.0 0.0000000000 0.0000000000 1.6847789633 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ CARBON 6.0 0.0000000000 0.0000000000 -0.6068585174 CARBON 6.0 0.0000000000 0.0000000000 0.6068585174 HYDROGEN 1.0 0.0000000000 0.0000000000 -1.6847789633 HYDROGEN 1.0 0.0000000000 0.0000000000 1.6847789633 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 1 2 2.2935926 1.2137170 2 STRETCH 1 3 2.0369743 1.0779204 3 STRETCH 2 4 2.0369743 1.0779204 4 LIN.BEND 1 2 4 3.1415927 180.0000000 5 LIN.BEND 1 2 4 3.1415927 180.0000000 6 LIN.BEND 2 1 3 3.1415927 180.0000000 7 LIN.BEND 2 1 3 3.1415927 180.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 CARB 2 CARB 3 HYDR 4 HYDR 1 CARB 0.0000000 1.2137170 * 1.0779204 * 2.2916375 * 2 CARB 1.2137170 * 0.0000000 2.2916375 * 1.0779204 * 3 HYDR 1.0779204 * 2.2916375 * 0.0000000 3.3695579 4 HYDR 2.2916375 * 1.0779204 * 3.3695579 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 3.1 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 4.0 SECONDS, CPU UTILIZATION IS 77.61% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 26525 2 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 3.1 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 4.0 SECONDS, CPU UTILIZATION IS 77.72% -------------------------- R-SVWN SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 5.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 1.50E-03 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -76.5827451393 -76.5827451393 0.007986282 0.011249299 2 1 0 -76.5828189415 -0.0000738022 0.004103360 0.009275002 3 2 0 -76.5829321451 -0.0001132036 0.000942628 0.001195180 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 4 3 0 -76.5841272793 -0.0011951343 0.000458607 0.001180787 5 4 0 -76.5841285113 -0.0000012320 0.000211507 0.000213911 6 5 0 -76.5841285387 -0.0000000274 0.000097258 0.000213457 7 6 0 -76.5841286123 -0.0000000736 0.000010395 0.000010220 8 7 0 -76.5841286124 -0.0000000001 0.000000722 0.000000883 9 8 0 -76.5841286124 0.0000000000 0.000000031 0.000000069 ----------------- 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 R-SVWN ENERGY IS -76.5841286124 AFTER 9 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -10.7068917477 TOTAL ELECTRON NUMBER = 13.9999999750 LZ VALUE ANALYSIS FOR THE MOS ---------------------------------------- MO 1 ( 1) HAS LZ(WEIGHT)= 0.00(100.0%) MO 2 ( 2) HAS LZ(WEIGHT)= 0.00(100.0%) MO 3 ( 3) HAS LZ(WEIGHT)= 0.00(100.0%) MO 4 ( 4) HAS LZ(WEIGHT)= 0.00(100.0%) MO 5 ( 5) HAS LZ(WEIGHT)= 0.00(100.0%) MO 6 ( 6) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 7 ( 6) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 8 ( 7) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 9 ( 7) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 10 ( 8) HAS LZ(WEIGHT)= 0.00(100.0%) MO 11 ( 9) HAS LZ(WEIGHT)= 0.00(100.0%) MO 12 ( 10) HAS LZ(WEIGHT)= 0.00(100.0%) MO 13 ( 11) HAS LZ(WEIGHT)= 0.00(100.0%) MO 14 ( 12) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 15 ( 12) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 16 ( 13) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 17 ( 13) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 18 ( 14) HAS LZ(WEIGHT)= 0.00(100.0%) MO 19 ( 15) HAS LZ(WEIGHT)= 0.00(100.0%) MO 20 ( 16) HAS LZ(WEIGHT)= 0.00(100.0%) MO 21 ( 17) HAS LZ(WEIGHT)= 0.00(100.0%) MO 22 ( 18) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 23 ( 18) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 24 ( 19) HAS LZ(WEIGHT)= 0.00(100.0%) MO 25 ( 20) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%) MO 26 ( 20) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%) MO 27 ( 21) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%) MO 28 ( 21) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%) MO 29 ( 22) HAS LZ(WEIGHT)= 0.00(100.0%) MO 30 ( 23) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 31 ( 23) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 32 ( 24) HAS LZ(WEIGHT)= 0.00(100.0%) MO 33 ( 25) HAS LZ(WEIGHT)= 0.00(100.0%) MO 34 ( 26) HAS LZ(WEIGHT)= 0.00(100.0%) ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.77 TOTAL CPU TIME = 3.9 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 4.8 SECONDS, CPU UTILIZATION IS 80.62% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 3.9 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 4.8 SECONDS, CPU UTILIZATION IS 80.82% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 169909 WORDS. STEP CPU TIME = 0.24 TOTAL CPU TIME = 4.2 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 5.1 SECONDS, CPU UTILIZATION IS 81.73% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.05 TOTAL CPU TIME = 4.2 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 5.1 SECONDS, CPU UTILIZATION IS 81.91% NSERCH= 3 ENERGY= -76.5841286 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 CARBON 6.0 0.0000000 0.0000000 -0.0037060 2 CARBON 6.0 0.0000000 0.0000000 0.0037060 3 HYDROGEN 1.0 0.0000000 0.0000000 0.0000600 4 HYDROGEN 1.0 0.0000000 0.0000000 -0.0000600 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ---------------------------------------------------------------- 1 STRETCH 1 2 1.2137170 0.0036461 2 STRETCH 1 3 1.0779204 -0.0000600 3 STRETCH 2 4 1.0779204 -0.0000600 4 LIN.BEND 1 2 4 180.0000000 0.0000000 5 LIN.BEND 1 2 4 180.0000000 0.0000000 6 LIN.BEND 2 1 3 180.0000000 0.0000000 7 LIN.BEND 2 1 3 180.0000000 0.0000000 NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, SO THE FOLLOWING GRADIENTS ARE CARTESIAN. MAXIMUM GRADIENT = 0.0037060 RMS GRADIENT = 0.0015132 NSERCH: 3 E= -76.5841286124 GRAD. MAX= 0.0037060 R.M.S.= 0.0015132 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0008914815 PREDICTED ENERGY CHANGE WAS -0.0009930990 RATIO= 0.898 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.003172 RADIUS OF STEP TAKEN= 0.00317 CURRENT TRUST RADIUS= 0.06109 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 4 ... COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ CARBON 6.0 0.0000000000 0.0000000000 0.6060206416 HYDROGEN 1.0 0.0000000000 0.0000000000 1.6840084200 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ CARBON 6.0 0.0000000000 0.0000000000 -0.6060206416 CARBON 6.0 0.0000000000 0.0000000000 0.6060206416 HYDROGEN 1.0 0.0000000000 0.0000000000 -1.6840084200 HYDROGEN 1.0 0.0000000000 0.0000000000 1.6840084200 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 1 2 2.2904259 1.2120413 2 STRETCH 1 3 2.0371015 1.0779878 3 STRETCH 2 4 2.0371015 1.0779878 4 LIN.BEND 1 2 4 3.1415927 180.0000000 5 LIN.BEND 1 2 4 3.1415927 180.0000000 6 LIN.BEND 2 1 3 3.1415927 180.0000000 7 LIN.BEND 2 1 3 3.1415927 180.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 CARB 2 CARB 3 HYDR 4 HYDR 1 CARB 0.0000000 1.2120413 * 1.0779878 * 2.2900291 * 2 CARB 1.2120413 * 0.0000000 2.2900291 * 1.0779878 * 3 HYDR 1.0779878 * 2.2900291 * 0.0000000 3.3680168 4 HYDR 2.2900291 * 1.0779878 * 3.3680168 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 4.2 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 5.1 SECONDS, CPU UTILIZATION IS 81.75% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 26525 2 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 4.2 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 5.2 SECONDS, CPU UTILIZATION IS 81.78% -------------------------- R-SVWN SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -76.5829246800 -76.5829246800 0.000636596 0.001157845 2 1 0 -76.5829261390 -0.0000014590 0.000400467 0.000593619 3 2 0 -76.5829264016 -0.0000002626 0.000146451 0.000327979 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 4 3 0 -76.5841334160 -0.0012070143 0.000431120 0.001220575 5 4 0 -76.5841347114 -0.0000012954 0.000127030 0.000157603 6 5 0 -76.5841347275 -0.0000000161 0.000037721 0.000065326 7 6 0 -76.5841347353 -0.0000000078 0.000011750 0.000018715 8 7 0 -76.5841347357 -0.0000000005 0.000000655 0.000000832 9 8 0 -76.5841347357 0.0000000000 0.000000016 0.000000028 ----------------- 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 R-SVWN ENERGY IS -76.5841347357 AFTER 9 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -10.7084141354 TOTAL ELECTRON NUMBER = 13.9999999742 LZ VALUE ANALYSIS FOR THE MOS ---------------------------------------- MO 1 ( 1) HAS LZ(WEIGHT)= 0.00(100.0%) MO 2 ( 2) HAS LZ(WEIGHT)= 0.00(100.0%) MO 3 ( 3) HAS LZ(WEIGHT)= 0.00(100.0%) MO 4 ( 4) HAS LZ(WEIGHT)= 0.00(100.0%) MO 5 ( 5) HAS LZ(WEIGHT)= 0.00(100.0%) MO 6 ( 6) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 7 ( 6) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 8 ( 7) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 9 ( 7) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 10 ( 8) HAS LZ(WEIGHT)= 0.00(100.0%) MO 11 ( 9) HAS LZ(WEIGHT)= 0.00(100.0%) MO 12 ( 10) HAS LZ(WEIGHT)= 0.00(100.0%) MO 13 ( 11) HAS LZ(WEIGHT)= 0.00(100.0%) MO 14 ( 12) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 15 ( 12) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 16 ( 13) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 17 ( 13) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 18 ( 14) HAS LZ(WEIGHT)= 0.00(100.0%) MO 19 ( 15) HAS LZ(WEIGHT)= 0.00(100.0%) MO 20 ( 16) HAS LZ(WEIGHT)= 0.00(100.0%) MO 21 ( 17) HAS LZ(WEIGHT)= 0.00(100.0%) MO 22 ( 18) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 23 ( 18) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 24 ( 19) HAS LZ(WEIGHT)= 0.00(100.0%) MO 25 ( 20) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%) MO 26 ( 20) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%) MO 27 ( 21) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%) MO 28 ( 21) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%) MO 29 ( 22) HAS LZ(WEIGHT)= 0.00(100.0%) MO 30 ( 23) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 31 ( 23) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 32 ( 24) HAS LZ(WEIGHT)= 0.00(100.0%) MO 33 ( 25) HAS LZ(WEIGHT)= 0.00(100.0%) MO 34 ( 26) HAS LZ(WEIGHT)= 0.00(100.0%) ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.79 TOTAL CPU TIME = 5.0 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 6.0 SECONDS, CPU UTILIZATION IS 83.92% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 5.0 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 6.0 SECONDS, CPU UTILIZATION IS 83.92% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 169909 WORDS. STEP CPU TIME = 0.24 TOTAL CPU TIME = 5.2 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 6.2 SECONDS, CPU UTILIZATION IS 84.41% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.05 TOTAL CPU TIME = 5.3 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 6.3 SECONDS, CPU UTILIZATION IS 84.66% NSERCH= 4 ENERGY= -76.5841347 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 CARBON 6.0 0.0000000 0.0000000 -0.0002045 2 CARBON 6.0 0.0000000 0.0000000 0.0002045 3 HYDROGEN 1.0 0.0000000 0.0000000 -0.0000098 4 HYDROGEN 1.0 0.0000000 0.0000000 0.0000098 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ---------------------------------------------------------------- 1 STRETCH 1 2 1.2120413 0.0002142 2 STRETCH 1 3 1.0779878 0.0000098 3 STRETCH 2 4 1.0779878 0.0000098 4 LIN.BEND 1 2 4 180.0000000 0.0000000 5 LIN.BEND 1 2 4 180.0000000 0.0000000 6 LIN.BEND 2 1 3 180.0000000 0.0000000 7 LIN.BEND 2 1 3 180.0000000 0.0000000 NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, SO THE FOLLOWING GRADIENTS ARE CARTESIAN. MAXIMUM GRADIENT = 0.0002045 RMS GRADIENT = 0.0000836 NSERCH: 4 E= -76.5841347357 GRAD. MAX= 0.0002045 R.M.S.= 0.0000836 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000061234 PREDICTED ENERGY CHANGE WAS -0.0000057806 RATIO= 1.059 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.000203 RADIUS OF STEP TAKEN= 0.00020 CURRENT TRUST RADIUS= 0.05000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 5 ... COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ CARBON 6.0 0.0000000000 0.0000000000 0.6059681824 HYDROGEN 1.0 0.0000000000 0.0000000000 1.6839390230 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ CARBON 6.0 0.0000000000 0.0000000000 -0.6059681824 CARBON 6.0 0.0000000000 0.0000000000 0.6059681824 HYDROGEN 1.0 0.0000000000 0.0000000000 -1.6839390230 HYDROGEN 1.0 0.0000000000 0.0000000000 1.6839390230 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 1 2 2.2902276 1.2119364 2 STRETCH 1 3 2.0370695 1.0779708 3 STRETCH 2 4 2.0370695 1.0779708 4 LIN.BEND 1 2 4 3.1415927 180.0000000 5 LIN.BEND 1 2 4 3.1415927 180.0000000 6 LIN.BEND 2 1 3 3.1415927 180.0000000 7 LIN.BEND 2 1 3 3.1415927 180.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 CARB 2 CARB 3 HYDR 4 HYDR 1 CARB 0.0000000 1.2119364 * 1.0779708 * 2.2899072 * 2 CARB 1.2119364 * 0.0000000 2.2899072 * 1.0779708 * 3 HYDR 1.0779708 * 2.2899072 * 0.0000000 3.3678780 4 HYDR 2.2899072 * 1.0779708 * 3.3678780 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 5.3 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 6.3 SECONDS, CPU UTILIZATION IS 84.53% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 26525 2 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 5.3 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 6.3 SECONDS, CPU UTILIZATION IS 84.42% -------------------------- R-SVWN SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -76.5829243989 -76.5829243989 0.000429240 0.001173690 2 1 0 -76.5829256787 -0.0000012798 0.000126263 0.000136102 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 3 2 0 -76.5841334619 -0.0012077832 0.000429204 0.001183219 4 3 0 -76.5841347401 -0.0000012781 0.000132077 0.000136529 5 4 0 -76.5841347545 -0.0000000144 0.000023116 0.000034349 6 5 0 -76.5841347565 -0.0000000020 0.000009097 0.000016949 7 6 0 -76.5841347569 -0.0000000004 0.000000767 0.000001072 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.6 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-SVWN ENERGY IS -76.5841347569 AFTER 7 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -10.7085240033 TOTAL ELECTRON NUMBER = 13.9999999741 LZ VALUE ANALYSIS FOR THE MOS ---------------------------------------- MO 1 ( 1) HAS LZ(WEIGHT)= 0.00(100.0%) MO 2 ( 2) HAS LZ(WEIGHT)= 0.00(100.0%) MO 3 ( 3) HAS LZ(WEIGHT)= 0.00(100.0%) MO 4 ( 4) HAS LZ(WEIGHT)= 0.00(100.0%) MO 5 ( 5) HAS LZ(WEIGHT)= 0.00(100.0%) MO 6 ( 6) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 7 ( 6) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 8 ( 7) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 9 ( 7) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 10 ( 8) HAS LZ(WEIGHT)= 0.00(100.0%) MO 11 ( 9) HAS LZ(WEIGHT)= 0.00(100.0%) MO 12 ( 10) HAS LZ(WEIGHT)= 0.00(100.0%) MO 13 ( 11) HAS LZ(WEIGHT)= 0.00(100.0%) MO 14 ( 12) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 15 ( 12) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 16 ( 13) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 17 ( 13) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 18 ( 14) HAS LZ(WEIGHT)= 0.00(100.0%) MO 19 ( 15) HAS LZ(WEIGHT)= 0.00(100.0%) MO 20 ( 16) HAS LZ(WEIGHT)= 0.00(100.0%) MO 21 ( 17) HAS LZ(WEIGHT)= 0.00(100.0%) MO 22 ( 18) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 23 ( 18) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 24 ( 19) HAS LZ(WEIGHT)= 0.00(100.0%) MO 25 ( 20) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%) MO 26 ( 20) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%) MO 27 ( 21) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%) MO 28 ( 21) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%) MO 29 ( 22) HAS LZ(WEIGHT)= 0.00(100.0%) MO 30 ( 23) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 31 ( 23) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%) MO 32 ( 24) HAS LZ(WEIGHT)= 0.00(100.0%) MO 33 ( 25) HAS LZ(WEIGHT)= 0.00(100.0%) MO 34 ( 26) HAS LZ(WEIGHT)= 0.00(100.0%) ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.66 TOTAL CPU TIME = 6.0 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 7.0 SECONDS, CPU UTILIZATION IS 85.78% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 6.0 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 7.0 SECONDS, CPU UTILIZATION IS 85.78% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 169909 WORDS. STEP CPU TIME = 0.25 TOTAL CPU TIME = 6.2 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 7.2 SECONDS, CPU UTILIZATION IS 86.27% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.04 TOTAL CPU TIME = 6.3 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 7.4 SECONDS, CPU UTILIZATION IS 84.48% NSERCH= 5 ENERGY= -76.5841348 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 CARBON 6.0 0.0000000 0.0000000 -0.0000004 2 CARBON 6.0 0.0000000 0.0000000 0.0000004 3 HYDROGEN 1.0 0.0000000 0.0000000 0.0000017 4 HYDROGEN 1.0 0.0000000 0.0000000 -0.0000017 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ---------------------------------------------------------------- 1 STRETCH 1 2 1.2119364 -0.0000012 2 STRETCH 1 3 1.0779708 -0.0000017 3 STRETCH 2 4 1.0779708 -0.0000017 4 LIN.BEND 1 2 4 180.0000000 0.0000000 5 LIN.BEND 1 2 4 180.0000000 0.0000000 6 LIN.BEND 2 1 3 180.0000000 0.0000000 7 LIN.BEND 2 1 3 180.0000000 0.0000000 NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, SO THE FOLLOWING GRADIENTS ARE CARTESIAN. MAXIMUM GRADIENT = 0.0000017 RMS GRADIENT = 0.0000007 NSERCH: 5 E= -76.5841347569 GRAD. MAX= 0.0000017 R.M.S.= 0.0000007 ***** EQUILIBRIUM GEOMETRY LOCATED ***** COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ CARBON 6.0 0.0000000000 0.0000000000 0.6059681824 HYDROGEN 1.0 0.0000000000 0.0000000000 1.6839390230 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ CARBON 6.0 0.0000000000 0.0000000000 -0.6059681824 CARBON 6.0 0.0000000000 0.0000000000 0.6059681824 HYDROGEN 1.0 0.0000000000 0.0000000000 -1.6839390230 HYDROGEN 1.0 0.0000000000 0.0000000000 1.6839390230 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 1 2 2.2902276 1.2119364 2 STRETCH 1 3 2.0370695 1.0779708 3 STRETCH 2 4 2.0370695 1.0779708 4 LIN.BEND 1 2 4 3.1415927 180.0000000 5 LIN.BEND 1 2 4 3.1415927 180.0000000 6 LIN.BEND 2 1 3 3.1415927 180.0000000 7 LIN.BEND 2 1 3 3.1415927 180.0000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 CARB 2 CARB 3 HYDR 4 HYDR 1 CARB 0.0000000 1.2119364 * 1.0779708 * 2.2899072 * 2 CARB 1.2119364 * 0.0000000 2.2899072 * 1.0779708 * 3 HYDR 1.0779708 * 2.2899072 * 0.0000000 3.3678780 4 HYDR 2.2899072 * 1.0779708 * 3.3678780 0.0000000 * ... LESS THAN 3.000 NUCLEAR ENERGY = 24.5399950224 ELECTRONIC ENERGY = -101.1241297792 TOTAL ENERGY = -76.5841347569 ------------------ MOLECULAR ORBITALS ------------------ 1 2 3 4 5 -9.7995 -9.7974 -0.6608 -0.5029 -0.4341 A1G A2U A1G A2U A1G 1 C 1 S -0.699188 -0.699709 0.176550 -0.114841 0.004651 2 C 1 S -0.049560 -0.050297 -0.324320 0.224530 -0.000970 3 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 1 Z 0.000133 0.000283 -0.141613 -0.205153 -0.394160 6 C 1 S 0.002538 0.001829 -0.265790 0.205601 0.008123 7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 1 Z -0.000183 -0.001792 0.029590 -0.079772 -0.061548 10 C 1 XX 0.013604 0.013329 0.015265 -0.009576 0.001973 11 C 1 YY 0.013604 0.013329 0.015265 -0.009576 0.001973 12 C 1 ZZ 0.012315 0.013205 -0.012923 0.017359 0.011424 13 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 2 S -0.699188 0.699709 0.176550 0.114841 0.004651 17 C 2 S -0.049560 0.050297 -0.324320 -0.224530 -0.000970 18 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 2 Y 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 2 Z -0.000133 0.000283 0.141613 -0.205153 0.394160 21 C 2 S 0.002538 -0.001829 -0.265790 -0.205601 0.008123 22 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 2 Y 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 2 Z 0.000183 -0.001792 -0.029590 -0.079772 0.061548 25 C 2 XX 0.013604 -0.013329 0.015265 0.009576 0.001973 26 C 2 YY 0.013604 -0.013329 0.015265 0.009576 0.001973 27 C 2 ZZ 0.012315 -0.013205 -0.012923 -0.017359 0.011424 28 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000 29 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 30 C 2 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 3 S 0.000508 0.000125 -0.074381 0.206964 0.215555 32 H 3 S -0.000525 -0.001203 0.009365 0.118352 0.197064 33 H 4 S 0.000508 -0.000125 -0.074381 -0.206964 0.215555 34 H 4 S -0.000525 0.001203 0.009365 -0.118352 0.197064 6 7 8 9 10 -0.2487 -0.2487 0.0101 0.0101 0.0756 EU EU EG EG A2U 1 C 1 S 0.000000 0.000000 0.000000 0.000000 0.107868 2 C 1 S 0.000000 0.000000 0.000000 0.000000 -0.243400 3 C 1 X -0.422334 0.000000 0.000000 -0.435545 0.000000 4 C 1 Y 0.000000 -0.422334 0.435545 0.000000 0.000000 5 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.092806 6 C 1 S 0.000000 0.000000 0.000000 0.000000 -0.016252 7 C 1 X -0.252799 0.000000 0.000000 -0.669085 0.000000 8 C 1 Y 0.000000 -0.252799 0.669085 0.000000 0.000000 9 C 1 Z 0.000000 0.000000 0.000000 0.000000 1.296770 10 C 1 XX 0.000000 0.000000 0.000000 0.000000 -0.007726 11 C 1 YY 0.000000 0.000000 0.000000 0.000000 -0.007726 12 C 1 ZZ 0.000000 0.000000 0.000000 0.000000 0.026202 13 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 1 XZ -0.013217 0.000000 0.000000 0.034004 0.000000 15 C 1 YZ 0.000000 -0.013217 -0.034004 0.000000 0.000000 16 C 2 S 0.000000 0.000000 0.000000 0.000000 -0.107868 17 C 2 S 0.000000 0.000000 0.000000 0.000000 0.243400 18 C 2 X -0.422334 0.000000 0.000000 0.435545 0.000000 19 C 2 Y 0.000000 -0.422334 -0.435545 0.000000 0.000000 20 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.092806 21 C 2 S 0.000000 0.000000 0.000000 0.000000 0.016252 22 C 2 X -0.252799 0.000000 0.000000 0.669085 0.000000 23 C 2 Y 0.000000 -0.252799 -0.669085 0.000000 0.000000 24 C 2 Z 0.000000 0.000000 0.000000 0.000000 1.296770 25 C 2 XX 0.000000 0.000000 0.000000 0.000000 0.007726 26 C 2 YY 0.000000 0.000000 0.000000 0.000000 0.007726 27 C 2 ZZ 0.000000 0.000000 0.000000 0.000000 -0.026202 28 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000 29 C 2 XZ 0.013217 0.000000 0.000000 0.034004 0.000000 30 C 2 YZ 0.000000 0.013217 -0.034004 0.000000 0.000000 31 H 3 S 0.000000 0.000000 0.000000 0.000000 0.150867 32 H 3 S 0.000000 0.000000 0.000000 0.000000 1.608408 33 H 4 S 0.000000 0.000000 0.000000 0.000000 -0.150867 34 H 4 S 0.000000 0.000000 0.000000 0.000000 -1.608408 11 12 13 14 15 0.1176 0.3928 0.4368 0.4845 0.4845 A1G A2U A1G EU EU 1 C 1 S 0.050755 -0.107850 0.002409 0.000000 0.000000 2 C 1 S -0.034850 -0.066452 0.723353 0.000000 0.000000 3 C 1 X 0.000000 0.000000 0.000000 0.697572 0.000000 4 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.697572 5 C 1 Z 0.332551 0.257517 0.180513 0.000000 0.000000 6 C 1 S -1.211213 5.965442 -0.314497 0.000000 0.000000 7 C 1 X 0.000000 0.000000 0.000000 -0.651006 0.000000 8 C 1 Y 0.000000 0.000000 0.000000 0.000000 -0.651006 9 C 1 Z 0.673778 4.723170 -0.615056 0.000000 0.000000 10 C 1 XX -0.001954 0.007451 0.017432 0.000000 0.000000 11 C 1 YY -0.001954 0.007451 0.017432 0.000000 0.000000 12 C 1 ZZ 0.011796 -0.083034 0.116521 0.000000 0.000000 13 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 1 XZ 0.000000 0.000000 0.000000 0.057312 0.000000 15 C 1 YZ 0.000000 0.000000 0.000000 0.000000 0.057312 16 C 2 S 0.050755 0.107850 0.002409 0.000000 0.000000 17 C 2 S -0.034850 0.066452 0.723353 0.000000 0.000000 18 C 2 X 0.000000 0.000000 0.000000 0.697572 0.000000 19 C 2 Y 0.000000 0.000000 0.000000 0.000000 0.697572 20 C 2 Z -0.332551 0.257517 -0.180513 0.000000 0.000000 21 C 2 S -1.211213 -5.965442 -0.314497 0.000000 0.000000 22 C 2 X 0.000000 0.000000 0.000000 -0.651006 0.000000 23 C 2 Y 0.000000 0.000000 0.000000 0.000000 -0.651006 24 C 2 Z -0.673778 4.723170 0.615056 0.000000 0.000000 25 C 2 XX -0.001954 -0.007451 0.017432 0.000000 0.000000 26 C 2 YY -0.001954 -0.007451 0.017432 0.000000 0.000000 27 C 2 ZZ 0.011796 0.083034 0.116521 0.000000 0.000000 28 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000 29 C 2 XZ 0.000000 0.000000 0.000000 -0.057312 0.000000 30 C 2 YZ 0.000000 0.000000 0.000000 0.000000 -0.057312 31 H 3 S 0.088351 -0.378373 0.378889 0.000000 0.000000 32 H 3 S 1.506661 2.205769 -0.695416 0.000000 0.000000 33 H 4 S 0.088351 0.378373 0.378889 0.000000 0.000000 34 H 4 S 1.506661 -2.205769 -0.695416 0.000000 0.000000 16 17 0.5965 0.5965 EG EG 1 C 1 S 0.000000 0.000000 2 C 1 S 0.000000 0.000000 3 C 1 X 0.000000 0.786261 4 C 1 Y -0.786261 0.000000 5 C 1 Z 0.000000 0.000000 6 C 1 S 0.000000 0.000000 7 C 1 X 0.000000 -1.218396 8 C 1 Y 1.218396 0.000000 9 C 1 Z 0.000000 0.000000 10 C 1 XX 0.000000 0.000000 11 C 1 YY 0.000000 0.000000 12 C 1 ZZ 0.000000 0.000000 13 C 1 XY 0.000000 0.000000 14 C 1 XZ 0.000000 -0.032484 15 C 1 YZ 0.032484 0.000000 16 C 2 S 0.000000 0.000000 17 C 2 S 0.000000 0.000000 18 C 2 X 0.000000 -0.786261 19 C 2 Y 0.786261 0.000000 20 C 2 Z 0.000000 0.000000 21 C 2 S 0.000000 0.000000 22 C 2 X 0.000000 1.218396 23 C 2 Y -1.218396 0.000000 24 C 2 Z 0.000000 0.000000 25 C 2 XX 0.000000 0.000000 26 C 2 YY 0.000000 0.000000 27 C 2 ZZ 0.000000 0.000000 28 C 2 XY 0.000000 0.000000 29 C 2 XZ 0.000000 -0.032484 30 C 2 YZ 0.032484 0.000000 31 H 3 S 0.000000 0.000000 32 H 3 S 0.000000 0.000000 33 H 4 S 0.000000 0.000000 34 H 4 S 0.000000 0.000000 --------------------------------------------------------------------- PROPERTIES FOR THE SVWN DFT FUNCTIONAL (RHF TYPE) DENSITY MATRIX --------------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -151.5392715594 TWO ELECTRON ENERGY = 50.4151417801 NUCLEAR REPULSION ENERGY = 24.5399950224 ------------------ TOTAL ENERGY = -76.5841347569 ELECTRON-ELECTRON POTENTIAL ENERGY = 50.4151417801 NUCLEUS-ELECTRON POTENTIAL ENERGY = -227.5720950635 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 24.5399950224 ------------------ TOTAL POTENTIAL ENERGY = -152.6169582610 TOTAL KINETIC ENERGY = 76.0328235041 VIRIAL RATIO (V/T) = 2.0072509638 --------------------------------------- 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 0.999944 0.999851 0.973577 0.635597 0.599156 2 0.999944 0.999851 0.973577 0.635597 0.599156 3 0.000056 0.000149 0.026423 0.364403 0.400844 4 0.000056 0.000149 0.026423 0.364403 0.400844 6 7 2.000000 2.000000 1 1.000000 1.000000 2 1.000000 1.000000 3 0.000000 0.000000 4 0.000000 0.000000 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.98602 1.97627 2 C 1 S 0.70857 0.36925 3 C 1 X 0.60190 0.54573 4 C 1 Y 0.60190 0.54573 5 C 1 Z 0.80558 0.68399 6 C 1 S 0.59142 0.35515 7 C 1 X 0.39361 0.44308 8 C 1 Y 0.39361 0.44308 9 C 1 Z 0.13836 0.37540 10 C 1 XX -0.02521 0.10833 11 C 1 YY -0.02521 0.10833 12 C 1 ZZ 0.02858 0.23618 13 C 1 XY 0.00000 0.00000 14 C 1 XZ 0.00449 0.01119 15 C 1 YZ 0.00449 0.01119 16 C 2 S 1.98602 1.97627 17 C 2 S 0.70857 0.36925 18 C 2 X 0.60190 0.54573 19 C 2 Y 0.60190 0.54573 20 C 2 Z 0.80558 0.68399 21 C 2 S 0.59142 0.35515 22 C 2 X 0.39361 0.44308 23 C 2 Y 0.39361 0.44308 24 C 2 Z 0.13836 0.37540 25 C 2 XX -0.02521 0.10833 26 C 2 YY -0.02521 0.10833 27 C 2 ZZ 0.02858 0.23618 28 C 2 XY 0.00000 0.00000 29 C 2 XZ 0.00449 0.01119 30 C 2 YZ 0.00449 0.01119 31 H 3 S 0.48677 0.43277 32 H 3 S 0.30510 0.35433 33 H 4 S 0.48677 0.43277 34 H 4 S 0.30510 0.35433 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 1 4.9013221 2 0.9870966 4.9013221 3 0.3487828 -0.0290764 0.4700385 4 -0.0290764 0.3487828 0.0021302 0.4700385 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 CARBON 6.208125 -0.208125 6.212897 -0.212897 2 CARBON 6.208125 -0.208125 6.212897 -0.212897 3 HYDROGEN 0.791875 0.208125 0.787103 0.212897 4 HYDROGEN 0.791875 0.208125 0.787103 0.212897 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 1.212 2.990 1 3 1.078 0.911 2 4 1.078 0.911 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 CARBON 3.912 3.912 0.000 2 CARBON 3.912 3.912 0.000 3 HYDROGEN 0.925 0.925 0.000 4 HYDROGEN 0.925 0.925 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 0.000000 0.000000 0.000000 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 6.3 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 7.4 SECONDS, CPU UTILIZATION IS 84.50% $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -76.5841347569 1.757270030E-38-1.106969562E-39-4.411869902E-07-6.796990521E-38 1.106969562E-39 4.411869902E-07 9.150580620E-39-2.583545417E-40 1.672333114E-06 4.124662430E-38 2.583545417E-40-1.672333114E-06 -7.152984612E-34 7.152984612E-34-1.128770855E-14 ......END OF GEOMETRY SEARCH...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 6.3 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 7.4 SECONDS, CPU UTILIZATION IS 84.50% 990473 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Thu Jun 20 13:27:43 2013 DDI: 263624 bytes (0.3 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 6.213 + 0.65 = 6.279 ---------------------------------------- ddikick.x: exited gracefully. unset echo ----- accounting info ----- Files used on the master node PaulDirac were: -rw-r--r-- 1 nikita 67526 Jun 20 13:27 /mnt/disk2/nikita/scr/exam12.dat -rw-r--r-- 1 nikita 1014 Jun 20 13:27 /mnt/disk2/nikita/scr/exam12.F05 -rw-r--r-- 1 nikita 360032 Jun 20 13:27 /mnt/disk2/nikita/scr/exam12.F08 -rw-r--r-- 1 nikita 1865040 Jun 20 13:27 /mnt/disk2/nikita/scr/exam12.F10 -rw-r--r-- 1 nikita 1310368 Jun 20 13:27 /mnt/disk2/nikita/scr/exam12.F22 ls: No match. ls: No match. ls: No match. Thu Jun 20 13:27:46 EDT 2013 0.238u 0.156s 0:10.82 3.5% 0+0k 0+0io 0pf+0w