****************************************************** * GAMESS VERSION = 1 MAY 2012 (R2) * * FROM IOWA STATE UNIVERSITY * * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, * * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, * * K.A.NGUYEN, S.J.SU, T.L.WINDUS, * * TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY * * J.COMPUT.CHEM. 14, 1347-1363(1993) * ****************** IBM (AIX) 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, 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 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 Wed Jul 16 00:02:27 2014 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD> $CONTRL SCFTYP=ROHF DFTTYP=B3LYP RUNTYP=ENERGY MULT=1 INPUT CARD> ISPHER=1 EXETYP=RUN COORD=UNIQUE MAXIT=200 ECP=READ $END INPUT CARD> $SYSTEM MEMORY=150000000 $END INPUT CARD> $GUESS GUESS=HUCKEL $END INPUT CARD> $SCF DIRSCF=.TRUE. $END INPUT CARD> $ECP INPUT CARD>O-QMC GEN 2 1 INPUT CARD> 3 INPUT CARD> 6.00000000 1 9.29793903 INPUT CARD> 55.78763416 3 8.86492204 INPUT CARD> -38.81978498 2 8.62925665 INPUT CARD> 1 INPUT CARD> 38.41914135 2 8.71924452 INPUT CARD>H-QMC GEN 0 0 INPUT CARD>3 INPUT CARD>1.000000000000 1 25.000000000000 INPUT CARD>25.000000000000 3 10.821821902641 INPUT CARD>-8.228005709676 2 9.368618758833 INPUT CARD>H-QMC INPUT CARD> $END INPUT CARD> $DATA INPUT CARD>H2O INPUT CARD>CNV 2 INPUT CARD> INPUT CARD>O 8.0 0.0000000000 0.0000000000 0.0000000000 INPUT CARD> S 9 INPUT CARD> 1 0.1253460000 0.05574100 INPUT CARD> 2 0.2680220000 0.30484800 INPUT CARD> 3 0.5730980000 0.45375200 INPUT CARD> 4 1.2254290000 0.29592600 INPUT CARD> 5 2.6202770000 0.01956700 INPUT CARD> 6 5.6028180000 -0.12862700 INPUT CARD> 7 11.9802450000 0.01202400 INPUT CARD> 8 25.6168010000 0.00040700 INPUT CARD> 9 54.7752160000 -0.00007600 INPUT CARD> S 1 INPUT CARD> 1 1.6866330000 1.00000000 INPUT CARD> S 1 INPUT CARD> 1 0.2379970000 1.00000000 INPUT CARD> P 9 INPUT CARD> 1 0.0835980000 0.04495800 INPUT CARD> 2 0.1670170000 0.15017500 INPUT CARD> 3 0.3336730000 0.25599900 INPUT CARD> 4 0.6666270000 0.28187900 INPUT CARD> 5 1.3318160000 0.24283500 INPUT CARD> 6 2.6607610000 0.16113400 INPUT CARD> 7 5.3157850000 0.08230800 INPUT CARD> 8 10.6201080000 0.03989900 INPUT CARD> 9 21.2173180000 0.00467900 INPUT CARD> P 1 150000000 WORDS OF MEMORY AVAILABLE RUN TITLE --------- H2O THE POINT GROUP OF THE MOLECULE IS CNV THE ORDER OF THE PRINCIPAL AXIS IS 2 *** WARNING! ATOM 2 SHELL 10 TYPE S HAS NORMALIZATION 4.42655533 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z O 8.0 .0000000000 .0000000000 .0000000000 H 1.0 .0000000000 -1.4308249289 1.1078707576 H 1.0 .0000000000 1.4308249289 1.1078707576 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 O 2 H 3 H 1 O .0000000 .9575970 * .9575970 * 2 H .9575970 * .0000000 1.5143200 * 3 H .9575970 * 1.5143200 * .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) O 1 S 1 .1253460 .055740958894 1 S 2 .2680220 .304847775189 1 S 3 .5730980 .453751665379 1 S 4 1.2254290 .295925781768 1 S 5 2.6202770 .019566985570 1 S 6 5.6028180 -.128626905144 1 S 7 11.9802450 .012023991133 1 S 8 25.6168010 .000406999700 1 S 9 54.7752160 -.000075999944 2 S 10 1.6866330 1.000000000000 3 S 11 .2379970 1.000000000000 4 P 12 .0835980 .044957980603 4 P 13 .1670170 .150174935208 4 P 14 .3336730 .255998889550 4 P 15 .6666270 .281878878385 4 P 16 1.3318160 .242834895230 4 P 17 2.6607610 .161133930479 4 P 18 5.3157850 .082307964489 4 P 19 10.6201080 .039898982786 4 P 20 21.2173180 .004678997981 5 P 21 .1846960 1.000000000000 6 P 22 .6006210 1.000000000000 7 D 23 .6693400 1.000000000000 8 D 24 2.4042780 1.000000000000 9 F 25 1.4231040 1.000000000000 H 16 S 26 8.7008878 .062718224627 16 S 27 1.9555205 .261958542347 16 S 28 .5590436 .757010458132 17 S 29 .1649254 1.000000000000 18 S 30 .0320625 1.000000000000 19 P 31 .7900744 1.000000000000 20 P 32 .1523514 1.000000000000 21 D 33 .8838179 1.000000000000 TOTAL NUMBER OF BASIS SET SHELLS = 21 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 64 NOTE: THIS RUN WILL RESTRICT THE MO VARIATION SPACE TO SPHERICAL HARMONICS. THE NUMBER OF ORBITALS KEPT IN THE VARIATIONAL SPACE WILL BE PRINTED LATER. NUMBER OF ELECTRONS = 10 CHARGE OF MOLECULE = 0 SPIN MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 5 NUMBER OF OCCUPIED ORBITALS (BETA ) = 5 TOTAL NUMBER OF ATOMS = 3 THE NUCLEAR REPULSION ENERGY IS 9.1912014082 NOTE THIS RUN IS USING CORE POTENTIALS, AND THE NUMBER OF ELECTRONS, OCCUPIED ORBITALS, AND NUCLEAR REPULSION ENERGY WILL BE ADJUSTED BELOW AFTER REMOVAL OF THE CORE CHARGES. LEBEDEV GRID-BASED DFT OPTIONS ------------------------------ DFTTYP=B3LYP NRAD = 96 NLEB = 302 NRAD0 = 24 NLEB0 = 110 SWOFF = 5.00E-03 (PURE SCF -> DFT) SWITCH= 3.00E-04 (COARSE -> TIGHT GRID) THRESH= 0.00E+00 GTHRE= 1.00E+00 GRIMME'S EMPIRICAL DISPERSION CORRECTION= F $CONTRL OPTIONS --------------- SCFTYP=ROHF RUNTYP=ENERGY EXETYP=RUN MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE DFTTYP=B3LYP TDDFT =NONE MULT = 1 ICHARG= 0 NZVAR = 0 COORD =UNIQUE PP =READ RELWFN=NONE LOCAL =NONE NUMGRD= F ISPHER= 1 NOSYM = 0 MAXIT = 200 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= 150000000 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= 150000000 WORDS. TIMLIM= 525600.00 MINUTES, OR 365.0 DAYS. PARALL= F BALTYP= SLB KDIAG= 0 COREFL= F MXSEQ2= 300 MXSEQ3= 150 -------------- ECP POTENTIALS -------------- PARAMETERS FOR "O-QMC " ON ATOM 1 WITH ZCORE 2 AND LMAX 1 ARE FOR L= 1 COEFF N ZETA 1 6.00000 1 9.29794 2 55.78763 3 8.86492 3 -38.81978 2 8.62926 FOR L= 0 COEFF N ZETA 1 38.41914 2 8.71924 PARAMETERS FOR "H-QMC " ON ATOM 2 WITH ZCORE 0 AND LMAX 0 ARE FOR L= 0 COEFF N ZETA 1 1.00000 1 25.00000 2 25.00000 3 10.82182 3 -8.22801 2 9.36862 PARAMETERS FOR "H-QMC " ON ATOM 3 ARE THE SAME AS ATOM 2 THE ECP RUN REMOVES 2 CORE ELECTRONS, AND THE SAME NUMBER OF PROTONS. NUMBER OF ELECTRONS KEPT IN THE CALCULATION IS = 8 NUMBER OF OCCUPIED ORBITALS (ALPHA) KEPT IS = 4 NUMBER OF OCCUPIED ORBITALS (BETA ) KEPT IS = 4 THE ADJUSTED NUCLEAR REPULSION ENERGY= 6.9807632466 ECP ANGULAR INTS......... .01 SECONDS ---------------- 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 64 2 1 ------------------------------- INTEGRAL TRANSFORMATION OPTIONS ------------------------------- NWORD = 0 CUTOFF = 1.0E-09 MPTRAN = 0 DIRTRF = T AOINTS =DUP ---------------------- INTEGRAL INPUT OPTIONS ---------------------- NOPK = 1 NORDER= 0 SCHWRZ= T ------------------------------------------ THE POINT GROUP IS CNV, NAXIS= 2, ORDER= 4 ------------------------------------------ -- VARIATIONAL SPACE WILL BE RESTRICTED TO PURE SPHERICAL HARMONICS ONLY -- AFTER EXCLUDING CONTAMINANT COMBINATIONS FROM THE CARTESIAN GAUSSIAN BASIS SET, THE NUMBER OF SPHERICAL HARMONICS KEPT IN THE VARIATION SPACE IS 57 DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A1 = 22 A2 = 7 B1 = 11 B2 = 17 ..... DONE SETTING UP THE RUN ..... STEP CPU TIME = .33 TOTAL CPU TIME = .4 ( .0 MIN) TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 37.00% ******************** 1 ELECTRON INTEGRALS ******************** TIME TO DO ORDINARY INTEGRALS= .02 TIME TO DO ECP INTEGRALS= .04 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .06 TOTAL CPU TIME = .4 ( .0 MIN) TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 43.00% ------------- 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 32095 WORDS. STATISTICS FOR GENERATION OF SYMMETRY ORBITAL -Q- MATRIX NUMBER OF CARTESIAN ATOMIC ORBITALS= 64 NUMBER OF SPHERICAL CONTAMINANTS DROPPED= 7 NUMBER OF LINEARLY DEPENDENT MOS DROPPED= 0 TOTAL NUMBER OF MOS IN VARIATION SPACE= 57 SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. ALPHA SET(S). 4 ORBITALS ARE OCCUPIED ( 0 CORE ORBITALS). 1=?A1 2=?B2 3=?A1 4=B1 5=B2 6=A1 7=A1 8=A1 9=A1 10=A1 11=A1 12=A1 13=A1 14=A1 SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BETA SET(S). 4 ORBITALS ARE OCCUPIED ( 0 CORE ORBITALS). 1=?A1 2=?B2 3=?A1 4=B1 5=B2 6=A1 7=A1 8=A1 9=A1 10=A1 11=A1 12=A1 13=A1 14=A1 ...... END OF INITIAL ORBITAL SELECTION ...... STEP CPU TIME = .14 TOTAL CPU TIME = .6 ( .0 MIN) TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 57.00% ---------------------- AO INTEGRAL TECHNOLOGY ---------------------- S,P,L SHELL ROTATED AXIS INTEGRALS, REPROGRAMMED BY KAZUYA ISHIMURA (IMS) AND JOSE SIERRA (SYNSTAR). S,P,D,L SHELL ROTATED AXIS INTEGRALS PROGRAMMED BY KAZUYA ISHIMURA (INSTITUTE FOR MOLECULAR SCIENCE). S,P,D,F,G SHELL TO TOTAL QUARTET ANGULAR MOMENTUM SUM 5, ERIC PROGRAM BY GRAHAM FLETCHER (ELORET AND NASA ADVANCED SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER). S,P,D,F,G,L SHELL GENERAL RYS QUADRATURE PROGRAMMED BY MICHEL DUPUIS (PACIFIC NORTHWEST NATIONAL LABORATORY). -------------------- 2 ELECTRON INTEGRALS -------------------- DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK. DIRECT TRANSFORMATION SKIPS AO INTEGRAL STORAGE ON DISK. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .12 TOTAL CPU TIME = .7 ( .0 MIN) TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 69.00% --------------------------- RO-B3LYP SCF CALCULATION --------------------------- NUCLEAR ENERGY = 6.9807632466 MAXIT =200 NPUNCH= 2 MULT= 1 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=T SOSCF=F DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) ROHF CANONICALIZATION PARAMETERS C-C O-O V-V ALPHA -.5000 .5000 1.5000 BETA 1.5000 .5000 -.5000 MEMORY REQUIRED FOR UHF/ROHF ITERS= 251130 WORDS. DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T SCHWARZ INEQUALITY OVERHEAD: 2080 INTEGRALS, T= .03 DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 EXCHANGE FUNCTIONAL =B88&HFX CORRELATION FUNCTIONAL=LYP88&VWN5 DFT THRESHOLD =.460E-07 GRID CHANGE THRESHOLD =.300E-03 FOR AN EULER-MACLAURIN QUADRATURE USING 96 RADIAL POINTS: SMALLEST GAUSSIAN PRIMITIVE EXPONENT= .0320625100 OF TYPE -S- ON ATOM NUMBER 2 HAS RADIAL NORMALIZATION= 1.000000 LARGEST GAUSSIAN PRIMITIVE EXPONENT= 54.7752160000 OF TYPE -S- ON ATOM NUMBER 1 HAS RADIAL NORMALIZATION= 1.000000 DFT IS SWITCHED OFF, PERFORMING PURE SCF UNTIL SWOFF THRESHOLD IS REACHED. NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED * * * INITIATING DIIS PROCEDURE * * * 1 0 -16.7245426886 -16.7245426886 .616030506 .393944404 531281 0 2 1 -16.9450385523 -.2204958637 .115200868 .068041036 531281 0 3 2 -16.9585533659 -.0135148135 .046931110 .024747823 531281 0 4 3 -16.9599659857 -.0014126198 .017013644 .005890743 531281 0 5 4 -16.9600423561 -.0000763704 .007959705 .003040477 531281 0 6 5 -16.9600579547 -.0000155986 .001536800 .000435283 531281 0 CONVERGED TO SWOFF, SO DFT CALCULATION IS NOW SWITCHED ON. * * * INITIATING DIIS PROCEDURE * * * 7 6 -17.2503078850 -.2902499303 .125076677 .074484285 531281 0 8 7 -17.2556232257 -.0053153407 .021820346 .007293722 531281 0 9 8 -17.2556361317 -.0000129060 .009813107 .004357108 531281 0 10 9 -17.2556672319 -.0000311002 .002786658 .001653490 531281 0 11 10 -17.2556733343 -.0000061024 .000106383 .000124022 531281 0 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 12 11 -17.2561449031 -.0004715688 .001401744 .001564736 531281 0 13 12 -17.2561463793 -.0000014762 .000319502 .000108189 531281 0 14 13 -17.2561463853 -.0000000060 .000190106 .000084804 531281 0 15 14 -17.2561463986 -.0000000133 .000060711 .000036904 531281 0 16 15 -17.2561464013 -.0000000027 .000004269 .000002032 531281 0 17 16 -17.2561464013 .0000000000 .000000304 .000000132 531058 15 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 46.6 SECONDS ( 2.7 SEC/ITER) FOCK TIME ON FIRST ITERATION= .8, LAST ITERATION= 5.9 TIME TO SOLVE SCF EQUATIONS= .7 SECONDS ( .0 SEC/ITER) FINAL RO-B3LYP ENERGY IS -17.2561464013 AFTER 17 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -3.4519395398 TOTAL ELECTRON NUMBER = 8.0000002549 -------------------- SPIN SZ = .000 S-SQUARED = .000 -------------------- ------------ EIGENVECTORS ------------ 1 2 3 4 5 -1.0070 -.5362 -.3940 -.3221 -.0189 A1 B2 A1 B1 A1 1 O 1 S .841569 .000000 -.353918 .000000 -.268355 2 O 1 S 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END OF ROHF CALCULATION ...... STEP CPU TIME = 47.89 TOTAL CPU TIME = 48.6 ( .8 MIN) TOTAL WALL CLOCK TIME= 49.0 SECONDS, CPU UTILIZATION IS 99.14% --------------------------------------------------------------------- PROPERTIES FOR THE B3LYP DFT FUNCTIONAL (ROHF TYPE) DENSITY MATRIX --------------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -41.5117273183 TWO ELECTRON ENERGY = 17.2748176704 NUCLEAR REPULSION ENERGY = 6.9807632466 ------------------ TOTAL ENERGY = -17.2561464013 ELECTRON-ELECTRON POTENTIAL ENERGY = 17.2748176704 NUCLEUS-ELECTRON POTENTIAL ENERGY = -55.0159796649 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 6.9807632466 ------------------ TOTAL POTENTIAL ENERGY = -30.7603987479 TOTAL KINETIC ENERGY = 13.5042523467 VIRIAL RATIO (V/T) = 2.2778305646 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- ATOMIC MULLIKEN POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 2.000000 2.000000 2.000000 2.000000 1 1.411131 1.166147 1.710279 1.858249 2 .294434 .416927 .144860 .070875 3 .294434 .416927 .144860 .070875 MULLIKEN SPHERICAL HARMONIC POPULATIONS ATOM S P D F G H I TOTAL 1 O .79 2.27 .00 .00 .00 .00 .00 3.07 2 H .38 .08 .01 .00 .00 .00 .00 .46 3 H .38 .08 .01 .00 .00 .00 .00 .46 MULLIKEN SPHERICAL HARMONIC POPULATIONS ATOM S P D F G H I TOTAL 1 O .79 2.27 .00 .00 .00 .00 .00 3.07 2 H .38 .08 .01 .00 .00 .00 .00 .46 3 H .38 .08 .01 .00 .00 .00 .00 .46 ATOMIC SPIN POPULATION (ALPHA MINUS BETA) ATOM MULL.POP. LOW.POP. 1 O .000000 .000000 2 H .000000 .000000 3 H .000000 .000000 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 O 1 S 1.80134 .29971 2 O 1 S -.00795 .16801 3 O 1 S -.20596 .19297 4 O 1 X 1.92105 .88648 5 O 1 Y 1.47976 .62333 6 O 1 Z 1.67101 .74802 7 O 1 X -.00748 .17029 8 O 1 Y -.18352 .14147 9 O 1 Z -.05163 .17165 10 O 1 X -.05727 .31054 11 O 1 Y -.13479 .26785 12 O 1 Z -.08869 .29941 13 O 1 XX .00174 .10326 14 O 1 YY .00036 .11797 15 O 1 ZZ .00000 .11116 16 O 1 XY .00163 .00000 17 O 1 XZ .00271 .00025 18 O 1 YZ .00000 .03129 19 O 1 XX .00029 .11649 20 O 1 YY .00030 .11421 21 O 1 ZZ .00000 .11305 22 O 1 XY .00023 .00000 23 O 1 XZ .00170 .00011 24 O 1 YZ .00000 .00109 25 O 1 XXX .00008 .18555 26 O 1 YYY .00054 .14381 27 O 1 ZZZ .00001 .15607 28 O 1 XXY .00006 .05020 29 O 1 XXZ .00007 .06755 30 O 1 YYX .00000 .08784 31 O 1 YYZ .00023 .10650 32 O 1 ZZX .00000 .08826 33 O 1 ZZY .00000 .08821 34 O 1 XYZ .00000 .00000 35 H 2 S .54302 .27402 36 H 2 S .20869 .11641 37 H 2 S -.00131 .01593 38 H 2 X .01778 .02830 39 H 2 Y .02826 .03486 40 H 2 Z .02473 .03737 41 H 2 X .04852 .08179 42 H 2 Y .00038 .06643 43 H 2 Z .04292 .08576 44 H 2 XX .00245 .04656 45 H 2 YY .00242 .10138 46 H 2 ZZ .00313 .08367 47 H 2 XY .00144 .01624 48 H 2 XZ .00468 .00900 49 H 2 YZ .00000 .02098 50 H 3 S .54302 .27402 51 H 3 S .20869 .11641 52 H 3 S -.00131 .01593 53 H 3 X .01778 .02830 54 H 3 Y .02826 .03486 55 H 3 Z .02473 .03737 56 H 3 X .04852 .08179 57 H 3 Y .00038 .06643 58 H 3 Z .04292 .08576 59 H 3 XX .00245 .04656 60 H 3 YY .00242 .10138 61 H 3 ZZ .00313 .08367 62 H 3 XY .00144 .01624 63 H 3 XZ .00468 .00900 64 H 3 YZ .00000 .02098 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 1 5.2100239 2 .4678911 .5258792 3 .4678911 -.0666733 .5258792 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 O 6.145806 -.145806 5.962591 .037409 2 H .927097 .072903 1.018705 -.018705 3 H .927097 .072903 1.018705 -.018705 MULLIKEN SPHERICAL HARMONIC POPULATIONS ATOM S P D F G H I TOTAL 1 O 1.59 4.55 .01 .00 .00 .00 .00 6.15 2 H .75 .16 .01 .00 .00 .00 .00 .93 3 H .75 .16 .01 .00 .00 .00 .00 .93 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD= .050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 .958 1.196 1 3 .958 1.196 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 O 2.392 2.392 .000 2 H 1.212 1.212 .000 3 H 1.212 1.212 .000 ----------------------------------------- ATOMIC SPIN DENSITY AT THE NUCLEUS (A.U.) ----------------------------------------- SPIN DENS ALPHA DENS BETA DENS 1 O 6.0 .0000000 .07980 .07980 2 H 1.0 .0000000 .18465 .18465 3 H 1.0 .0000000 .18465 .18465 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .000000 .000000 .123987 .00 (A.U.) DX DY DZ /D/ (DEBYE) .000000 .000000 1.862959 1.862959 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = .21 TOTAL CPU TIME = 48.8 ( .8 MIN) TOTAL WALL CLOCK TIME= 49.0 SECONDS, CPU UTILIZATION IS 99.57% 580000 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Wed Jul 16 00:03:16 2014 DDI: 263624 bytes (0.3 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 48.871 + 0.00 = 48.871 1: 48.871 + 0.00 = 48.871 ----------------------------------------