----- GAMESS execution script ----- This job is running on host under operating system Linux at Sun Feb 5 10:48:21 JST 2006 Available scratch disk space (Kbyte units) at beginning of the job is Filesystem 1K-blocks Used Available Use% Mounted on /dev/hda8 71695228 10856 68042440 1% /work1 Distributed Data Interface kickoff program. Initiating 1 compute processes on 1 nodes to run the following command: /home/user/devel/gamess0411/gamess.00.x c15_1 ****************************************************** * GAMESS VERSION = 22 NOV 2004 (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) * ******************* PC-UNIX VERSION ****************** SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT CONTRIBUTIONS TO THE CODE: IVANA ADAMOVIC, CHRISTINE AIKENS, ROB BELL, PRADIPTA BANDYOPADHYAY, BRETT BODE, GALINA CHABAN, WEI CHEN, CHEOL HO CHOI, PAUL DAY, TIM DUDLEY, DMITRI FEDOROV, GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN, GRANT MERRILL, HEATHER NETZLOFF, RYAN OLSON, MIKE PAK, JIM SHOEMAKER, TETSUYA TAKETSUGU, SIMON WEBB. ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS: IOWA STATE UNIVERSITY: JOE IVANIC, KLAUS RUEDENBERG UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, HARUYUKI NAKANO, TAKAHITO NAKAJIMA, TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA, KIYOSHI YAGI ODENSE UNIVERSITY: FRANK JENSEN UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH UNIVERSITY OF ALBERTA: MARIUSZ KLOBUKOWSKI UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN MIE UNIVERSITY: HIROAKI UMEDA MICHIGAN STATE UNIVERSITY: KAROL KOWALSKI, PIOTR PIECUCH UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX: OLIVIER QUINET, BENOIT CHAMPAGNE UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN INSTITUTE FOR MOLECULAR SCIENCE: KAZUYA ISHIMURA AND SHIGERU NAGASE EXECUTION OF GAMESS BEGUN Sun Feb 5 10:48:21 2006 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD> $CONTRL RUNTYP=OPTIMIZE SCFTYP=RHF MULT=1 MAXIT=100 UNITS=ANGS INPUT CARD> MPLEVL=2 ISPHER=1 $END INPUT CARD> $MP2 NACORE=1 $END INPUT CARD> $SYSTEM TIMLIM=10000 MWORDS=30 $END INPUT CARD> $GUESS GUESS=HUCKEL $END INPUT CARD> $DATA INPUT CARD>H2O MP2/CC-PVDZ OPTIMIZE INPUT CARD>CNV 2 INPUT CARD> INPUT CARD> O 8.0 0.00 0.00 0.00 INPUT CARD> S 8 INPUT CARD> 1 11720.00000 0.7100000000E-03 INPUT CARD> 2 1759.000000 0.5470000000E-02 INPUT CARD> 3 400.8000000 0.2783700000E-01 INPUT CARD> 4 113.7000000 0.1048000000 INPUT CARD> 5 37.03000000 0.2830620000 INPUT CARD> 6 13.27000000 0.4487190000 INPUT CARD> 7 5.025000000 0.2709520000 INPUT CARD> 8 1.013000000 0.1545800000E-01 INPUT CARD> S 8 INPUT CARD> 1 11720.00000 -0.1600000000E-03 INPUT CARD> 2 1759.000000 -0.1263000000E-02 INPUT CARD> 3 400.8000000 -0.6267000000E-02 INPUT CARD> 4 113.7000000 -0.2571600000E-01 INPUT CARD> 5 37.03000000 -0.7092400000E-01 INPUT CARD> 6 13.27000000 -0.1654110000 INPUT CARD> 7 5.025000000 -0.1169550000 INPUT CARD> 8 1.013000000 0.5573680000 INPUT CARD> S 1 INPUT CARD> 1 0.3023000000 1.000000000 INPUT CARD> P 3 INPUT CARD> 1 17.70000000 0.4301800000E-01 INPUT CARD> 2 3.854000000 0.2289130000 INPUT CARD> 3 1.046000000 0.5087280000 INPUT CARD> P 1 INPUT CARD> 1 0.2753000000 1.000000000 INPUT CARD> D 1 INPUT CARD> 1 1.185000000 1.000000000 INPUT CARD> INPUT CARD> H 1.0 0.87 0.00 -0.50 INPUT CARD> S 3 INPUT CARD> 1 13.01000000 0.1968500000E-01 INPUT CARD> 2 1.962000000 0.1379770000 INPUT CARD> 3 0.4446000000 0.4781480000 INPUT CARD> S 1 INPUT CARD> 1 0.1220000000 1.000000000 INPUT CARD> P 1 INPUT CARD> 1 0.7270000000 1.000000000 INPUT CARD> INPUT CARD> $END ..... DONE SETTING UP THE RUN ..... 30000000 WORDS OF MEMORY AVAILABLE RUN TITLE --------- H2O MP2/CC-PVDZ OPTIMIZE THE POINT GROUP OF THE MOLECULE IS CNV THE ORDER OF THE PRINCIPAL AXIS IS 2 *** WARNING! ATOM 1 SHELL 1 TYPE S HAS NORMALIZATION 0.99950133 *** WARNING! ATOM 1 SHELL 2 TYPE S HAS NORMALIZATION 1.96527132 *** WARNING! ATOM 1 SHELL 4 TYPE P HAS NORMALIZATION 1.45704510 *** WARNING! ATOM 2 SHELL 7 TYPE S HAS NORMALIZATION 1.70173870 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z O 8.0 0.0000000000 0.0000000000 0.0000000000 H 1.0 -1.6440616093 0.0000000000 -0.9448629939 H 1.0 1.6440616093 0.0000000000 -0.9448629939 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ O H H 1 O 0.0000000 1.0034441 * 1.0034441 * 2 H 1.0034441 * 0.0000000 1.7400000 * 3 H 1.0034441 * 1.7400000 * 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 COEFFICIENTS O 1 S 1 11720.0000000 0.000709645947 1 S 2 1759.0000000 0.005467272292 1 S 3 400.8000000 0.027823118610 1 S 4 113.7000000 0.104747739711 1 S 5 37.0300000 0.282920846357 1 S 6 13.2700000 0.448495238698 1 S 7 5.0250000 0.270816885213 1 S 8 1.0130000 0.015450291607 2 S 9 11720.0000000 -0.000314443412 2 S 10 1759.0000000 -0.002482137681 2 S 11 400.8000000 -0.012316355382 2 S 12 113.7000000 -0.050538917344 2 S 13 37.0300000 -0.139384903316 2 S 14 13.2700000 -0.325077494818 2 S 15 5.0250000 -0.229848307588 2 S 16 1.0130000 1.095379346788 3 S 17 0.3023000 1.000000000000 4 P 18 17.7000000 0.062679166282 4 P 19 3.8540000 0.333536565879 4 P 20 1.0460000 0.741239641640 5 P 21 0.2753000 1.000000000000 6 D 22 1.1850000 1.000000000000 H 10 S 23 13.0100000 0.033498726390 10 S 24 1.9620000 0.234800801174 10 S 25 0.4446000 0.813682957883 11 S 26 0.1220000 1.000000000000 12 P 27 0.7270000 1.000000000000 TOTAL NUMBER OF BASIS SET SHELLS = 12 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 25 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 8.7419005604 $CONTRL OPTIONS --------------- SCFTYP=RHF RUNTYP=OPTIMIZE EXETYP=RUN MPLEVL= 2 CITYP =NONE CCTYP =NONE MULT = 1 ICHARG= 0 NZVAR = 0 COORD =UNIQUE ECP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F ISPHER= 1 NOSYM = 0 MAXIT = 100 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= 30000000 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= 30000000 WORDS. TIMLIM= 10000.00 MINUTES, OR 6.94 DAYS. PARALL= F BALTYP= NXTVAL KDIAG= 0 COREFL= F ---------------- PROPERTIES INPUT ---------------- MOMENTS FIELD POTENTIAL DENSITY IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0 WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH IEMINT= 0 IEFINT= 0 IEDINT= 0 MORB = 0 EXTRAPOLATION IN EFFECT SOSCF IN EFFECT ------------------------------- INTEGRAL TRANSFORMATION OPTIONS ------------------------------- NWORD = 0 CUTOFF = 1.0E-09 MPTRAN = 0 DIRTRF = F AOINTS =DUP ---------------------- INTEGRAL INPUT OPTIONS ---------------------- NOPK = 1 NORDER= 0 SCHWRZ= F ----------------------- MP2 CONTROL INFORMATION ----------------------- NACORE = 1 NBCORE = 1 LMOMP2 = F AOINTS = DUP METHOD = 2 NWORD = 0 MP2PRP = F OSPT = NONE CUTOFF = 1.00E-09 CPHFBS = BASISAO NUMBER OF CORE -A- ORBITALS = 1 NUMBER OF CORE -B- ORBITALS = 1 NUMBER OF OCC. -A- ORBITALS = 5 NUMBER OF OCC. -B- ORBITALS = 5 NUMBER OF MOLECULAR ORBITALS = 25 NUMBER OF BASIS FUNCTIONS = 25 ------------------------------------------ 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 24 DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A1 = 11 A2 = 2 B1 = 7 B2 = 4 ..... DONE SETTING UP THE RUN ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% ----------------------------- STATIONARY POINT LOCATION RUN ----------------------------- OBTAINING INITIAL HESSIAN, HESS=GUESS DIAGONAL GUESS HESSIAN IN CARTESIAN COORDS IS H(I,I)= 0.3333 PARAMETERS CONTROLLING GEOMETRY SEARCH ARE METHOD =QA UPHESS =BFGS NNEG = 0 NFRZ = 0 NSTEP = 20 IFOLOW = 1 HESS =GUESS RESTAR = F IHREP = 0 HSSEND = F NPRT = 0 NPUN = 0 OPTTOL = 1.000E-04 RMIN = 1.500E-03 RMAX = 1.000E-01 RLIM = 7.000E-02 DXMAX = 3.000E-01 PURIFY = F MOVIE = F TRUPD = T TRMAX = 5.000E-01 TRMIN = 5.000E-02 ITBMAT = 5 STPT = F STSTEP = 1.000E-02 PROJCT= T 1NSERCH= 0 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 0.0000000000 0.0000000000 H 1.0 0.8700000000 0.0000000000 -0.5000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 0.0000000000 0.0000000000 H 1.0 -0.8700000000 0.0000000000 -0.5000000000 H 1.0 0.8700000000 0.0000000000 -0.5000000000 ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% ------------- GUESS OPTIONS ------------- GUESS =HUCKEL NORB = 0 NORDER= 0 MIX = F PRTMO = F PUNMO = F TOLZ = 1.0E-08 TOLE = 1.0E-05 SYMDEN= F PURIFY= F INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE. HUCKEL GUESS REQUIRES 6979 WORDS. STATISTICS FOR GENERATION OF SYMMETRY ORBITAL -Q- MATRIX NUMBER OF CARTESIAN ATOMIC ORBITALS= 25 NUMBER OF SPHERICAL CONTAMINANTS DROPPED= 1 NUMBER OF LINEARLY DEPENDENT MOS DROPPED= 0 TOTAL NUMBER OF MOS IN VARIATION SPACE= 24 SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 5 ORBITALS ARE OCCUPIED ( 1 CORE ORBITALS). 2=A1 3=B1 4=A1 5=B2 6=B1 7=A1 8=A1 9=A1 10=A1 11=A1 12=A1 13=A1 14=A1 15=A2 ...... 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 100.00% ---------------------- AO INTEGRAL TECHNOLOGY ---------------------- S,P,L SHELL ROTATED AXIS INTEGRALS, REPROGRAMMED BY KAZUYA ISHIMURA (IMS) AND JOSE SIERRA (SYNSTAR). S,P,D,L SHELL ROTATED AXIS INTEGRALS PROGRAMMED BY KAZUYA ISHIMURA (INSTITUTE FOR MOLECULAR SCIENCE). S,P,D,F,G SHELL TO TOTAL QUARTET ANGULAR MOMENTUM SUM 5, ERIC PROGRAM BY GRAHAM FLETCHER (ELORET AND NASA ADVANCED SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER). S,P,D,F,G,L SHELL GENERAL RYS QUADRATURE PROGRAMMED BY MICHEL DUPUIS (PACIFIC NORTHWEST NATIONAL LABORATORY). -------------------- 2 ELECTRON INTEGRALS -------------------- THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. STORING 15000 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. TWO ELECTRON INTEGRAL EVALUATION REQUIRES 60774 WORDS OF MEMORY. II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 2 II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 7 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 22 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 67 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 214 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 1189 II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 1189 II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 1189 II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC = 1189 II,JST,KST,LST = 11 1 1 1 NREC = 1 INTLOC = 2524 II,JST,KST,LST = 12 1 1 1 NREC = 1 INTLOC = 4462 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 13863 1 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.05 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 21.88% -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 8.7419005604 MAXIT = 100 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T DENSITY MATRIX CONV= 1.00E-06 SOSCF WILL OPTIMIZE 95 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF STEP= 35105 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD 1 0 0 -75.777569549 -75.777569549 0.139053531 0.000000000 ---------------START SECOND ORDER SCF--------------- 2 1 0 -75.999026835 -0.221457287 0.054143531 0.044722155 3 2 0 -76.011793312 -0.012766477 0.025652427 0.014116948 4 3 0 -76.013224861 -0.001431548 0.007502216 0.003992535 5 4 0 -76.013302278 -0.000077417 0.002090834 0.002157157 6 5 0 -76.013317635 -0.000015357 0.000633573 0.000482234 7 6 0 -76.013318959 -0.000001324 0.000096199 0.000047682 8 7 0 -76.013318978 -0.000000019 0.000041199 0.000015894 9 8 0 -76.013318981 -0.000000002 0.000003677 0.000002067 10 9 0 -76.013318981 0.000000000 0.000000960 0.000000477 11 10 0 -76.013318981 0.000000000 0.000000119 0.000000093 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0133189809 AFTER 11 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -20.5476 -1.3030 -0.6987 -0.5271 -0.4832 A1 A1 B1 A1 B2 1 O 1 S 1.000833 -0.008460 0.000000 -0.001168 0.000000 2 O 1 S 0.000996 0.447157 0.000000 0.127550 0.000000 3 O 1 S -0.002955 0.419497 0.000000 0.288629 0.000000 4 O 1 X 0.000000 0.000000 0.476347 0.000000 0.000000 5 O 1 Y 0.000000 0.000000 0.000000 0.000000 0.630159 6 O 1 Z -0.001484 -0.058495 0.000000 0.560593 0.000000 7 O 1 X 0.000000 0.000000 0.211366 0.000000 0.000000 8 O 1 Y 0.000000 0.000000 0.000000 0.000000 0.500937 9 O 1 Z 0.000577 0.001223 0.000000 0.411286 0.000000 10 O 1 XX 0.000109 0.003769 0.000000 0.003007 0.000000 11 O 1 YY -0.000045 -0.003439 0.000000 0.012268 0.000000 12 O 1 ZZ -0.000064 -0.000330 0.000000 -0.015275 0.000000 13 O 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 1 XZ 0.000000 0.000000 -0.021986 0.000000 0.000000 15 O 1 YZ 0.000000 0.000000 0.000000 0.000000 -0.015868 16 H 2 S -0.000055 0.167554 -0.327040 -0.179741 0.000000 17 H 2 S 0.000465 0.012023 -0.089665 -0.048974 0.000000 18 H 2 X -0.000453 0.035196 -0.030964 -0.025881 0.000000 19 H 2 Y 0.000000 0.000000 0.000000 0.000000 0.028632 20 H 2 Z -0.000331 0.013637 -0.027682 0.011836 0.000000 21 H 3 S -0.000055 0.167554 0.327040 -0.179741 0.000000 22 H 3 S 0.000465 0.012023 0.089665 -0.048974 0.000000 23 H 3 X 0.000453 -0.035196 -0.030964 0.025881 0.000000 24 H 3 Y 0.000000 0.000000 0.000000 0.000000 0.028632 25 H 3 Z -0.000331 0.013637 0.027682 0.011836 0.000000 6 7 8 9 10 0.1773 0.2485 0.7437 0.8172 1.1682 A1 B1 A1 B1 A1 1 O 1 S -0.052084 0.000000 -0.046799 0.000000 0.025466 2 O 1 S 0.083926 0.000000 -0.210122 0.000000 -0.022096 3 O 1 S 0.985071 0.000000 0.159424 0.000000 -0.655435 4 O 1 X 0.000000 0.288136 0.000000 0.341084 0.000000 5 O 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 1 Z -0.187831 0.000000 0.219510 0.000000 -0.838073 7 O 1 X 0.000000 0.689229 0.000000 0.328393 0.000000 8 O 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 1 Z -0.311780 0.000000 0.126294 0.000000 1.138277 10 O 1 XX 0.004380 0.000000 0.101249 0.000000 -0.008848 11 O 1 YY -0.008327 0.000000 -0.073900 0.000000 0.014249 12 O 1 ZZ 0.003947 0.000000 -0.027349 0.000000 -0.005401 13 O 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 1 XZ 0.000000 -0.018404 0.000000 0.107465 0.000000 15 O 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 2 S -0.094130 0.024723 0.882123 0.925072 0.327602 17 H 2 S -0.812920 1.308380 -0.576314 -0.708179 0.158835 18 H 2 X -0.013272 0.020649 -0.212649 -0.082746 0.141161 19 H 2 Y 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 2 Z -0.013387 0.012917 0.002301 -0.177397 0.228008 21 H 3 S -0.094130 -0.024723 0.882123 -0.925072 0.327602 22 H 3 S -0.812920 -1.308380 -0.576314 0.708179 0.158835 23 H 3 X 0.013272 0.020649 0.212649 -0.082746 -0.141161 24 H 3 Y 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 3 Z -0.013387 -0.012917 0.002301 0.177397 0.228008 11 12 13 14 15 1.2040 1.2400 1.4273 1.5604 1.7344 B2 B1 A2 A1 B2 1 O 1 S 0.000000 0.000000 0.000000 -0.357227 0.000000 2 O 1 S 0.000000 0.000000 0.000000 -0.852034 0.000000 3 O 1 S 0.000000 0.000000 0.000000 1.237909 0.000000 4 O 1 X 0.000000 -0.676160 0.000000 0.000000 0.000000 5 O 1 Y -0.967158 0.000000 0.000000 0.000000 0.058536 6 O 1 Z 0.000000 0.000000 0.000000 -0.219695 0.000000 7 O 1 X 0.000000 1.740486 0.000000 0.000000 0.000000 8 O 1 Y 0.992962 0.000000 0.000000 0.000000 -0.664124 9 O 1 Z 0.000000 0.000000 0.000000 0.526429 0.000000 10 O 1 XX 0.000000 0.000000 0.000000 -0.067058 0.000000 11 O 1 YY 0.000000 0.000000 0.000000 -0.045958 0.000000 12 O 1 ZZ 0.000000 0.000000 0.000000 0.113017 0.000000 13 O 1 XY 0.000000 0.000000 -0.135565 0.000000 0.000000 14 O 1 XZ 0.000000 -0.012750 0.000000 0.000000 0.000000 15 O 1 YZ 0.000986 0.000000 0.000000 0.000000 -0.152153 16 H 2 S 0.000000 0.427003 0.000000 0.095484 0.000000 17 H 2 S 0.000000 0.691549 0.000000 -0.295365 0.000000 18 H 2 X 0.000000 0.391661 0.000000 0.126798 0.000000 19 H 2 Y 0.046214 0.000000 0.673820 0.000000 0.776709 20 H 2 Z 0.000000 0.032497 0.000000 -0.591608 0.000000 21 H 3 S 0.000000 -0.427003 0.000000 0.095484 0.000000 22 H 3 S 0.000000 -0.691549 0.000000 -0.295365 0.000000 23 H 3 X 0.000000 0.391661 0.000000 -0.126798 0.000000 24 H 3 Y 0.046214 0.000000 -0.673820 0.000000 0.776709 25 H 3 Z 0.000000 -0.032497 0.000000 -0.591608 0.000000 16 17 18 19 20 1.8178 1.9072 2.3640 2.4068 3.1695 B1 A1 A1 B1 B2 1 O 1 S 0.000000 -0.682318 0.164840 0.000000 0.000000 2 O 1 S 0.000000 -1.515364 0.511733 0.000000 0.000000 3 O 1 S 0.000000 2.563744 0.966862 0.000000 0.000000 4 O 1 X -0.268257 0.000000 0.000000 0.820792 0.000000 5 O 1 Y 0.000000 0.000000 0.000000 0.000000 0.027274 6 O 1 Z 0.000000 0.039101 -0.514605 0.000000 0.000000 7 O 1 X 1.244277 0.000000 0.000000 0.394138 0.000000 8 O 1 Y 0.000000 0.000000 0.000000 0.000000 -0.242935 9 O 1 Z 0.000000 -0.885316 -0.279443 0.000000 0.000000 10 O 1 XX 0.000000 -0.012863 -0.121317 0.000000 0.000000 11 O 1 YY 0.000000 0.143899 0.199198 0.000000 0.000000 12 O 1 ZZ 0.000000 -0.131037 -0.077881 0.000000 0.000000 13 O 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 1 XZ 0.010571 0.000000 0.000000 0.136821 0.000000 15 O 1 YZ 0.000000 0.000000 0.000000 0.000000 1.017334 16 H 2 S 0.547624 -0.630231 -0.467104 0.343381 0.000000 17 H 2 S 0.156805 -0.342343 -0.195339 0.334253 0.000000 18 H 2 X -0.363325 -0.371626 -0.873798 0.686444 0.000000 19 H 2 Y 0.000000 0.000000 0.000000 0.000000 0.316136 20 H 2 Z 0.653379 0.280013 -0.331461 0.585349 0.000000 21 H 3 S -0.547624 -0.630231 -0.467104 -0.343381 0.000000 22 H 3 S -0.156805 -0.342343 -0.195339 -0.334253 0.000000 23 H 3 X -0.363325 0.371626 0.873798 0.686444 0.000000 24 H 3 Y 0.000000 0.000000 0.000000 0.000000 0.316136 25 H 3 Z -0.653379 0.280013 -0.331461 -0.585349 0.000000 21 22 23 24 3.3059 3.3507 3.9903 3.9912 A1 A2 A1 B1 1 O 1 S -0.082964 0.000000 -0.162491 0.000000 2 O 1 S -0.138282 0.000000 -0.219341 0.000000 3 O 1 S 0.680078 0.000000 1.952415 0.000000 4 O 1 X 0.000000 0.000000 0.000000 -0.372563 5 O 1 Y 0.000000 0.000000 0.000000 0.000000 6 O 1 Z -0.040122 0.000000 -0.284745 0.000000 7 O 1 X 0.000000 0.000000 0.000000 -1.175474 8 O 1 Y 0.000000 0.000000 0.000000 0.000000 9 O 1 Z -0.493668 0.000000 -0.597134 0.000000 10 O 1 XX -0.313923 0.000000 1.191570 0.000000 11 O 1 YY -0.689160 0.000000 -0.884471 0.000000 12 O 1 ZZ 1.003083 0.000000 -0.307099 0.000000 13 O 1 XY 0.000000 1.062041 0.000000 0.000000 14 O 1 XZ 0.000000 0.000000 0.000000 1.258463 15 O 1 YZ 0.000000 0.000000 0.000000 0.000000 16 H 2 S -0.327594 0.000000 -1.000133 -0.953459 17 H 2 S -0.072182 0.000000 -0.177947 -0.268141 18 H 2 X -0.377437 0.000000 -0.632014 -0.616775 19 H 2 Y 0.000000 0.361394 0.000000 0.000000 20 H 2 Z 0.248723 0.000000 -0.457771 -0.314567 21 H 3 S -0.327594 0.000000 -1.000133 0.953459 22 H 3 S -0.072182 0.000000 -0.177947 0.268141 23 H 3 X 0.377437 0.000000 0.632014 -0.616775 24 H 3 Y 0.000000 -0.361394 0.000000 0.000000 25 H 3 Z 0.248723 0.000000 -0.457771 0.314567 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 28.12% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- # CORE ORBITALS = 1 # OCCUPIED ORBITALS = 4 # MOLECULAR ORBITALS = 24 # BASIS FUNCTIONS = 25 MEMORY REQUIREMENTS FOR MP2 TRANSFORMATION MINIMUM= 40465 WORDS, USING 1 ORBITAL PER PASS MAXIMUM= 65068 WORDS, USING ONLY 1 AO INTEGRAL PASS EACH ADDITIONAL 8201 WORDS REDUCES PASS COUNT BY 1. MP2 ENERGY/GRADIENT TEI TRANSFORMATION # OF WORDS AVAILABLE = 29999964 # OF WORDS USED = 65145 # OF ORBITALS/PASS = 4 # OF INTEGRAL PASSES = 1 THRESHOLD FOR KEEPING TRANSFORMED 2E- INTEGRALS = 1.000E-09 PASS # 1 TOOK 0.02 SECONDS. RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0133189809 E(1)= 0.0 E(2)= -0.2037760669 E(MP2)= -76.2170950478 DONE WITH -MP2- GRADIENT TEI TRANFORMATION 0 NON-ZERO [IJ|AB] INTEGRALS WRITTEN TO FILE 15 2267 NON-ZERO [AI|BJ] INTEGRALS WRITTEN TO FILE 9 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 34.37% ------------------------------------------------- SCF PROPERTIES...FOR THE UNPERTURBED WAVEFUNCTION ------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -122.3912868318 TWO ELECTRON ENERGY = 37.4322912236 NUCLEAR REPULSION ENERGY = 8.7419005604 ------------------ TOTAL ENERGY = -76.2170950478 ELECTRON-ELECTRON POTENTIAL ENERGY = 37.4322912236 NUCLEUS-ELECTRON POTENTIAL ENERGY = -198.1939324162 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 8.7419005604 ------------------ TOTAL POTENTIAL ENERGY = -152.0197406322 TOTAL KINETIC ENERGY = 75.8026455843 VIRIAL RATIO (V/T) = 2.0054674802 ...... PI ENERGY ANALYSIS ...... ENERGY ANALYSIS: FOCK ENERGY= -47.1191523349 BARE H ENERGY= -122.3912868318 ELECTRONIC ENERGY = -84.7552195834 KINETIC ENERGY= 75.8026455843 N-N REPULSION= 8.7419005604 TOTAL ENERGY= -76.0133190230 SIGMA PART(1+2)= -77.2196290416 (K,V1,2)= 71.2598627817 -179.5463005868 31.0668087635 PI PART(1+2)= -7.5355905418 (K,V1,2)= 4.5427828027 -18.6476318294 6.5692584849 SIGMA SKELETON, ERROR= -68.4777284812 0.0000000000 MIXED PART= 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 ...... END OF PI ENERGY ANALYSIS ...... --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 2.000095 1.572277 1.114897 1.753732 1.963092 2 -0.000048 0.213861 0.442551 0.123134 0.018454 3 -0.000048 0.213861 0.442551 0.123134 0.018454 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 O 1 S 2.00163 1.90528 2 O 1 S 0.82421 0.59067 3 O 1 S 0.86213 0.50781 4 O 1 X 0.73847 0.66014 5 O 1 Y 1.12291 1.08638 6 O 1 Z 0.94648 0.90280 7 O 1 X 0.37015 0.53242 8 O 1 Y 0.83942 0.80835 9 O 1 Z 0.69011 0.73119 10 O 1 XX 0.00043 0.18922 11 O 1 YY 0.00112 0.17516 12 O 1 ZZ 0.00000 0.17526 13 O 1 XY 0.00628 0.00000 14 O 1 XZ 0.00076 0.01235 15 O 1 YZ 0.00000 0.00025 16 H 2 S 0.63882 0.52650 17 H 2 S 0.08156 0.17491 18 H 2 X 0.03906 0.06186 19 H 2 Y 0.01845 0.05251 20 H 2 Z 0.02006 0.04558 21 H 3 S 0.63882 0.52650 22 H 3 S 0.08156 0.17491 23 H 3 X 0.03906 0.06186 24 H 3 Y 0.01845 0.05251 25 H 3 Z 0.02006 0.04558 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 1 7.6996670 2 0.3522132 0.4753621 3 0.3522132 -0.0296219 0.4753621 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 O 8.404093 -0.404093 8.277291 -0.277291 2 H 0.797953 0.202047 0.861354 0.138646 3 H 0.797953 0.202047 0.861354 0.138646 S,P,D,F,G SHELL MULLIKEN POPULATIONS ATOM S P D F G TOTAL 1 O 3.68796 4.70754 0.00859 0.00000 0.00000 8.404093 2 H 0.72039 0.07757 0.00000 0.00000 0.00000 0.797953 3 H 0.72039 0.07757 0.00000 0.00000 0.00000 0.797953 ------------------------------- 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 1.003 0.982 1 3 1.003 0.982 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 O 1.963 1.963 0.000 2 H 0.998 0.998 0.000 3 H 0.998 0.998 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 -0.105744 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 0.000000 -1.823022 1.823022 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 34.37% --------------------- CPHF FOR MP2 GRADIENT --------------------- -MP2- LAGRANGIAN TOOK = 0.000 SECONDS ..... SOLVING CPHF IN THE AO BASIS ..... MAXIMUM Z-VECTOR ERROR= 3.094856E-04 ..... INITIATING DIIS PROCEDURE ..... MAXIMUM Z-VECTOR ERROR= 1.016427E-04 MAXIMUM Z-VECTOR ERROR= 6.757900E-05 MAXIMUM Z-VECTOR ERROR= 1.107214E-05 MAXIMUM Z-VECTOR ERROR= 1.969573E-06 MAXIMUM Z-VECTOR ERROR= 8.520292E-07 MAXIMUM Z-VECTOR ERROR= 8.134169E-08 MAXIMUM Z-VECTOR ERROR= 6.612097E-09 MAXIMUM Z-VECTOR ERROR= 1.286547E-09 MAXIMUM Z-VECTOR ERROR= 1.379436E-10 MAXIMUM Z-VECTOR ERROR= 1.097984E-11 ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... -MP2- CPHF EQUATIONS TOOK = 0.010 SECONDS -MP2- W2(OCC,OCC) TOOK = 0.000 SECONDS ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 40.63% MP2 NATURAL ORBITAL OCCUPATION NUMBERS ARE 2.0000 1.9864 1.9737 1.9695 1.9671 0.0237 0.0229 0.0178 0.0113 0.0053 0.0053 0.0047 0.0038 0.0038 0.0010 0.0008 0.0006 0.0006 0.0005 0.0004 0.0004 0.0003 0.0000 0.0000 THERE ARE 9.8967 ELECTRONS IN PRINCIPAL MP2 NATURAL ORBITALS. THERE ARE 0.1033 ELECTRONS IN SECONDARY MP2 NATURAL ORBITALS. THE MP2 NATURAL ORBITALS HAVE BEEN PUNCHED. ----------------------------------------------- MP2 PROPERTIES...FOR THE 1ST ORDER WAVEFUNCTION ----------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -122.2026707990 TWO ELECTRON ENERGY = 37.2436751908 NUCLEAR REPULSION ENERGY = 8.7419005604 ------------------ TOTAL ENERGY = -76.2170950478 ELECTRON-ELECTRON POTENTIAL ENERGY = 37.2436751908 NUCLEUS-ELECTRON POTENTIAL ENERGY = -198.1873284253 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 8.7419005604 ------------------ TOTAL POTENTIAL ENERGY = -152.2017526742 TOTAL KINETIC ENERGY = 75.9846576263 VIRIAL RATIO (V/T) = 2.0030590047 ...... PI ENERGY ANALYSIS ...... ENERGY ANALYSIS: FOCK ENERGY= -46.9153762680 BARE H ENERGY= -122.2026707990 ELECTRONIC ENERGY = -84.5590235335 KINETIC ENERGY= 75.9846576263 N-N REPULSION= 8.7419005604 TOTAL ENERGY= -75.8171229731 SIGMA PART(1+2)= -77.0945665605 (K,V1,2)= 71.4363525243 -179.6188609755 31.0879418906 PI PART(1+2)= -7.4644569729 (K,V1,2)= 4.5483051020 -18.5684674498 6.5557053749 SIGMA SKELETON, ERROR= -68.3526660002 0.0000000000 MIXED PART= 1.37799E-33-4.20759E-34 2.93681E-33-1.13806E-33 ...... END OF PI ENERGY ANALYSIS ...... --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 2.000095 1.572277 1.114897 1.753732 1.963092 2 -0.000048 0.213861 0.442551 0.123134 0.018454 3 -0.000048 0.213861 0.442551 0.123134 0.018454 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 O 1 S 2.00181 1.90558 2 O 1 S 0.83023 0.59415 3 O 1 S 0.84752 0.50455 4 O 1 X 0.75764 0.67415 5 O 1 Y 1.10705 1.07216 6 O 1 Z 0.94349 0.89845 7 O 1 X 0.34320 0.51498 8 O 1 Y 0.84294 0.81081 9 O 1 Z 0.67430 0.72000 10 O 1 XX 0.00385 0.19055 11 O 1 YY 0.00449 0.17634 12 O 1 ZZ 0.00361 0.17616 13 O 1 XY 0.00899 0.00355 14 O 1 XZ 0.00430 0.01546 15 O 1 YZ 0.00000 0.00374 16 H 2 S 0.64042 0.52616 17 H 2 S 0.09385 0.18066 18 H 2 X 0.03557 0.05964 19 H 2 Y 0.02157 0.05538 20 H 2 Z 0.02190 0.04785 21 H 3 S 0.64042 0.52616 22 H 3 S 0.09385 0.18066 23 H 3 X 0.03557 0.05964 24 H 3 Y 0.02157 0.05538 25 H 3 Z 0.02190 0.04785 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 1 7.7031303 2 0.3351338 0.5091180 3 0.3351338 -0.0309508 0.5091180 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 O 8.373398 -0.373398 8.260647 -0.260647 2 H 0.813301 0.186699 0.869676 0.130324 3 H 0.813301 0.186699 0.869676 0.130324 S,P,D,F,G SHELL MULLIKEN POPULATIONS ATOM S P D F G TOTAL 1 O 3.67956 4.66861 0.02523 0.00000 0.00000 8.373398 2 H 0.73427 0.07903 0.00000 0.00000 0.00000 0.813301 3 H 0.73427 0.07903 0.00000 0.00000 0.00000 0.813301 ------------------------------- 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 1.003 0.951 1 3 1.003 0.951 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 O 2.207 1.902 0.306 2 H 1.017 0.966 0.051 3 H 1.017 0.966 0.051 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 -0.105744 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 0.000000 -1.737666 1.737666 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 43.75% FORMING NON-SEPARABLE PART OF THE MP2 2ND ORDER DENSITY MATRIX... 15544 -2DM- ELEMENTS WRITTEN ON FILE 16 ..... DONE WITH MP2 2DM ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 43.75% BEGINNING ONE ELECTRON GRADIENT... ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 46.87% ---------------------- GRADIENT OF THE ENERGY ---------------------- MP2 MEMORY ALLOCATION FOR 2E- GRADIENT INTEGRALS. ( 4 OCCUPIED MO-S) MINIMUM MEMORY = 144279 (ONE OCCUPIED MO/DERIVATIVE INTEGRAL PASS) MAXIMUM MEMORY = 168654 (ALL OCCUPIED MO-S IN A SINGLE PASS) MEMORY USED = 168654, WITH 1 DERIVATIVE PASSES, 4 MO-S/PASS THE COARSE/FINE SCHWARZ SCREENINGS SKIPPED 0/ 0 BLOCKS. THE NUMBER OF GRADIENT INTEGRAL BLOCKS COMPUTED WAS 1452 ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.03 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 56.25% NSERCH= 0 ENERGY= -76.2170950 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 0.0000000 0.0000000 -0.0018382 2 H 1.0 -0.0494316 0.0000000 0.0009191 3 H 1.0 0.0494316 0.0000000 0.0009191 MAXIMUM GRADIENT = 0.0494316 RMS GRADIENT = 0.0233144 FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.209823 RADIUS OF STEP TAKEN= 0.20982 CURRENT TRUST RADIUS= 0.30000 1NSERCH= 1 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 0.0000000000 0.0029177325 H 1.0 0.7915281441 0.0000000000 -0.5014588663 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 0.0000000000 0.0029177325 H 1.0 -0.7915281441 0.0000000000 -0.5014588663 H 1.0 0.7915281441 0.0000000000 -0.5014588663 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ O H H 1 O 0.0000000 0.9385694 * 0.9385694 * 2 H 0.9385694 * 0.0000000 1.5830563 * 3 H 0.9385694 * 1.5830563 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 56.25% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 13863 1 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.03 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 65.63% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.021184683 -76.021184683 0.035654647 0.022894666 2 1 0 -76.024127990 -0.002943306 0.011465554 0.006473718 3 2 0 -76.024262165 -0.000134175 0.002941018 0.002266336 4 3 0 -76.024290257 -0.000028092 0.000653040 0.000373687 5 4 0 -76.024291308 -0.000001051 0.000236553 0.000128515 6 5 0 -76.024291409 -0.000000100 0.000027182 0.000020239 7 6 0 -76.024291411 -0.000000002 0.000007183 0.000005014 8 7 0 -76.024291411 0.000000000 0.000001140 0.000000799 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0242914106 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 68.75% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0242914106 E(1)= 0.0 E(2)= -0.1995706430 E(MP2)= -76.2238620537 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 68.75% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 75.00% ..... DONE WITH MP2 2DM ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 75.00% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 78.13% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.04 TOTAL CPU TIME = 0.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 90.62% NSERCH= 1 ENERGY= -76.2238621 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 0.0000000 0.0000000 -0.0537309 2 H 1.0 0.0092136 0.0000000 0.0268654 3 H 1.0 -0.0092136 0.0000000 0.0268654 MAXIMUM GRADIENT = 0.0537309 RMS GRADIENT = 0.0223614 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0067670058 PREDICTED ENERGY CHANGE WAS -0.0073378263 RATIO= 0.922 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.205227 RADIUS OF STEP TAKEN= 0.20523 CURRENT TRUST RADIUS= 0.41965 1NSERCH= 2 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 0.0000000000 0.0786544453 H 1.0 0.7515894844 0.0000000000 -0.5393272227 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 0.0000000000 0.0786544453 H 1.0 -0.7515894844 0.0000000000 -0.5393272227 H 1.0 0.7515894844 0.0000000000 -0.5393272227 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ O H H 1 O 0.0000000 0.9730304 * 0.9730304 * 2 H 0.9730304 * 0.0000000 1.5031790 * 3 H 0.9730304 * 1.5031790 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 90.62% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 13863 1 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 96.87% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.021057824 -76.021057824 0.047817257 0.029284680 2 1 0 -76.025046370 -0.003988546 0.013636424 0.006895443 3 2 0 -76.025384047 -0.000337677 0.003746108 0.003057002 4 3 0 -76.025411202 -0.000027155 0.000712325 0.000727376 5 4 0 -76.025413338 -0.000002136 0.000308043 0.000177216 6 5 0 -76.025413540 -0.000000202 0.000076181 0.000031100 7 6 0 -76.025413548 -0.000000008 0.000015219 0.000008632 8 7 0 -76.025413548 -0.000000001 0.000004022 0.000002293 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0254135483 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 100.00% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0254135483 E(1)= 0.0 E(2)= -0.2031261949 E(MP2)= -76.2285397432 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 103.13% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 106.25% ..... DONE WITH MP2 2DM ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 106.25% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 109.38% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.04 TOTAL CPU TIME = 0.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.6 SECONDS, CPU UTILIZATION IS 60.94% NSERCH= 2 ENERGY= -76.2285397 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 0.0000000 0.0000000 0.0107189 2 H 1.0 -0.0054839 0.0000000 -0.0053594 3 H 1.0 0.0054839 0.0000000 -0.0053594 MAXIMUM GRADIENT = 0.0107189 RMS GRADIENT = 0.0050825 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0046776895 PREDICTED ENERGY CHANGE WAS -0.0050721608 RATIO= 0.922 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.018229 RADIUS OF STEP TAKEN= 0.01823 CURRENT TRUST RADIUS= 0.41045 1NSERCH= 3 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 0.0000000000 0.0708322018 H 1.0 0.7507911767 0.0000000000 -0.5354161009 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 0.0000000000 0.0708322018 H 1.0 -0.7507911767 0.0000000000 -0.5354161009 H 1.0 0.7507911767 0.0000000000 -0.5354161009 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ O H H 1 O 0.0000000 0.9649997 * 0.9649997 * 2 H 0.9649997 * 0.0000000 1.5015824 * 3 H 0.9649997 * 1.5015824 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.6 SECONDS, CPU UTILIZATION IS 60.94% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 13863 1 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.6 SECONDS, CPU UTILIZATION IS 64.06% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 5.00E-06 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.026171991 -76.026171991 0.006198594 0.003641733 2 1 0 -76.026230039 -0.000058048 0.001497890 0.000957323 3 2 0 -76.026234982 -0.000004942 0.000445704 0.000351010 4 3 0 -76.026235570 -0.000000588 0.000078360 0.000075124 5 4 0 -76.026235607 -0.000000038 0.000043043 0.000023106 6 5 0 -76.026235611 -0.000000004 0.000006947 0.000003788 7 6 0 -76.026235611 0.000000000 0.000001838 0.000001028 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0262356112 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.6 SECONDS, CPU UTILIZATION IS 65.63% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0262356112 E(1)= 0.0 E(2)= -0.2024290842 E(MP2)= -76.2286646954 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.6 SECONDS, CPU UTILIZATION IS 67.19% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.6 SECONDS, CPU UTILIZATION IS 68.75% ..... DONE WITH MP2 2DM ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.5 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.6 SECONDS, CPU UTILIZATION IS 70.31% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.5 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.6 SECONDS, CPU UTILIZATION IS 71.87% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.04 TOTAL CPU TIME = 0.5 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.6 SECONDS, CPU UTILIZATION IS 78.12% NSERCH= 3 ENERGY= -76.2286647 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 0.0000000 0.0000000 -0.0003260 2 H 1.0 -0.0004790 0.0000000 0.0001630 3 H 1.0 0.0004790 0.0000000 0.0001630 MAXIMUM GRADIENT = 0.0004790 RMS GRADIENT = 0.0002621 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0001249522 PREDICTED ENERGY CHANGE WAS -0.0001271067 RATIO= 0.983 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.004838 RADIUS OF STEP TAKEN= 0.00484 CURRENT TRUST RADIUS= 0.05000 1NSERCH= 4 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 0.0000000000 0.0719433972 H 1.0 0.7492577558 0.0000000000 -0.5359716986 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 0.0000000000 0.0719433972 H 1.0 -0.7492577558 0.0000000000 -0.5359716986 H 1.0 0.7492577558 0.0000000000 -0.5359716986 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ O H H 1 O 0.0000000 0.9648564 * 0.9648564 * 2 H 0.9648564 * 0.0000000 1.4985155 * 3 H 0.9648564 * 1.4985155 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.5 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.6 SECONDS, CPU UTILIZATION IS 78.12% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 13863 1 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.03 TOTAL CPU TIME = 0.5 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.6 SECONDS, CPU UTILIZATION IS 82.81% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-06 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.026215824 -76.026215824 0.000852161 0.000451977 2 1 0 -76.026217007 -0.000001184 0.000223571 0.000091636 3 2 0 -76.026217066 -0.000000059 0.000017031 0.000010578 4 3 0 -76.026217067 -0.000000001 0.000010187 0.000006806 5 4 0 -76.026217067 0.000000000 0.000001724 0.000001401 6 5 0 -76.026217067 0.000000000 0.000000659 0.000000280 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0262170670 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.5 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.6 SECONDS, CPU UTILIZATION IS 84.37% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0262170670 E(1)= 0.0 E(2)= -0.2024494289 E(MP2)= -76.2286664959 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.5 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.6 SECONDS, CPU UTILIZATION IS 84.37% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.6 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.6 SECONDS, CPU UTILIZATION IS 85.94% ..... DONE WITH MP2 2DM ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.6 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.6 SECONDS, CPU UTILIZATION IS 87.50% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.6 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.6 SECONDS, CPU UTILIZATION IS 87.50% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.04 TOTAL CPU TIME = 0.6 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.6 SECONDS, CPU UTILIZATION IS 93.75% NSERCH= 4 ENERGY= -76.2286665 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 0.0000000 0.0000000 -0.0000155 2 H 1.0 0.0000394 0.0000000 0.0000077 3 H 1.0 -0.0000394 0.0000000 0.0000077 MAXIMUM GRADIENT = 0.0000394 RMS GRADIENT = 0.0000196 1 ***** EQUILIBRIUM GEOMETRY LOCATED ***** COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 0.0000000000 0.0719433972 H 1.0 0.7492577558 0.0000000000 -0.5359716986 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 0.0000000000 0.0719433972 H 1.0 -0.7492577558 0.0000000000 -0.5359716986 H 1.0 0.7492577558 0.0000000000 -0.5359716986 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ O H H 1 O 0.0000000 0.9648564 * 0.9648564 * 2 H 0.9648564 * 0.0000000 1.4985155 * 3 H 0.9648564 * 1.4985155 * 0.0000000 * ... LESS THAN 3.000 NUCLEAR ENERGY = 9.1283630885 ELECTRONIC ENERGY = -85.1545801554 TOTAL ENERGY = -76.2286664959 ------------------ MOLECULAR ORBITALS ------------------ 1 2 3 4 5 -20.5532 -1.3349 -0.6902 -0.5705 -0.4936 A1 A1 B1 A1 B2 1 O 1 S 1.000881 0.007695 0.000000 -0.002367 0.000000 2 O 1 S 0.001119 -0.443568 0.000000 0.152948 0.000000 3 O 1 S -0.002708 -0.379146 0.000000 0.354625 0.000000 4 O 1 X 0.000000 0.000000 -0.490520 0.000000 0.000000 5 O 1 Y 0.000000 0.000000 0.000000 0.000000 0.631779 6 O 1 Z -0.001765 0.079522 0.000000 0.541388 0.000000 7 O 1 X 0.000000 0.000000 -0.228714 0.000000 0.000000 8 O 1 Y 0.000000 0.000000 0.000000 0.000000 0.495445 9 O 1 Z 0.000512 -0.012678 0.000000 0.358991 0.000000 10 O 1 XX 0.000085 -0.001603 0.000000 0.005153 0.000000 11 O 1 YY -0.000107 0.003172 0.000000 0.012922 0.000000 12 O 1 ZZ 0.000021 -0.001569 0.000000 -0.018074 0.000000 13 O 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 1 XZ 0.000000 0.000000 0.026893 0.000000 0.000000 15 O 1 YZ 0.000000 0.000000 0.000000 0.000000 -0.018354 16 H 2 S -0.000193 -0.191722 0.324810 -0.210840 0.000000 17 H 2 S 0.000417 -0.010086 0.093485 -0.041871 0.000000 18 H 2 X -0.000540 -0.036186 0.022288 -0.032292 0.000000 19 H 2 Y 0.000000 0.000000 0.000000 0.000000 0.030968 20 H 2 Z -0.000478 -0.021325 0.033063 0.006337 0.000000 21 H 3 S -0.000193 -0.191722 -0.324810 -0.210840 0.000000 22 H 3 S 0.000417 -0.010086 -0.093485 -0.041871 0.000000 23 H 3 X 0.000540 0.036186 0.022288 0.032292 0.000000 24 H 3 Y 0.000000 0.000000 0.000000 0.000000 0.030968 25 H 3 Z -0.000478 -0.021325 -0.033063 0.006337 0.000000 6 7 8 9 10 0.1837 0.2554 0.7753 0.8588 1.1664 A1 B1 B1 A1 A1 1 O 1 S 0.051790 0.000000 0.000000 -0.071861 -0.010924 2 O 1 S -0.071448 0.000000 0.000000 -0.265732 -0.137013 3 O 1 S -0.989328 0.000000 0.000000 0.359954 -0.709304 4 O 1 X 0.000000 0.286682 -0.262199 0.000000 0.000000 5 O 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 1 Z 0.196187 0.000000 0.000000 0.351713 -0.740781 7 O 1 X 0.000000 0.667582 -0.447787 0.000000 0.000000 8 O 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 1 Z 0.346133 0.000000 0.000000 -0.034723 1.278049 10 O 1 XX -0.003972 0.000000 0.000000 0.087358 0.018075 11 O 1 YY 0.012284 0.000000 0.000000 -0.094040 -0.003468 12 O 1 ZZ -0.008312 0.000000 0.000000 0.006682 -0.014608 13 O 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 1 XZ 0.000000 -0.020429 -0.110838 0.000000 0.000000 15 O 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 2 S 0.057605 0.029957 -0.944065 0.777291 0.562346 17 H 2 S 0.823793 1.443105 0.709571 -0.556646 0.097248 18 H 2 X 0.016474 0.019899 0.072219 -0.293501 0.063337 19 H 2 Y 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 2 Z 0.016180 0.016300 0.144139 -0.074566 0.260325 21 H 3 S 0.057605 -0.029957 0.944065 0.777291 0.562346 22 H 3 S 0.823793 -1.443105 -0.709571 -0.556646 0.097248 23 H 3 X -0.016474 0.019899 0.072219 0.293501 -0.063337 24 H 3 Y 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 3 Z 0.016180 -0.016300 -0.144139 -0.074566 0.260325 11 12 13 14 15 1.1996 1.2566 1.4211 1.4831 1.6585 B2 B1 A1 A2 B2 1 O 1 S 0.000000 0.000000 -0.175767 0.000000 0.000000 2 O 1 S 0.000000 0.000000 -0.472793 0.000000 0.000000 3 O 1 S 0.000000 0.000000 0.363239 0.000000 0.000000 4 O 1 X 0.000000 -0.745965 0.000000 0.000000 0.000000 5 O 1 Y -0.967598 0.000000 0.000000 0.000000 0.004833 6 O 1 Z 0.000000 0.000000 -0.130754 0.000000 0.000000 7 O 1 X 0.000000 1.744664 0.000000 0.000000 0.000000 8 O 1 Y 1.018288 0.000000 0.000000 0.000000 0.637229 9 O 1 Z 0.000000 0.000000 0.784766 0.000000 0.000000 10 O 1 XX 0.000000 0.000000 -0.066437 0.000000 0.000000 11 O 1 YY 0.000000 0.000000 -0.051261 0.000000 0.000000 12 O 1 ZZ 0.000000 0.000000 0.117699 0.000000 0.000000 13 O 1 XY 0.000000 0.000000 0.000000 0.133284 0.000000 14 O 1 XZ 0.000000 -0.043705 0.000000 0.000000 0.000000 15 O 1 YZ 0.002881 0.000000 0.000000 0.000000 0.160898 16 H 2 S 0.000000 0.363076 0.372457 0.000000 0.000000 17 H 2 S 0.000000 0.821793 -0.187158 0.000000 0.000000 18 H 2 X 0.000000 0.290407 0.366536 0.000000 0.000000 19 H 2 Y 0.016800 0.000000 0.000000 -0.687115 -0.761834 20 H 2 Z 0.000000 0.198068 -0.519399 0.000000 0.000000 21 H 3 S 0.000000 -0.363076 0.372457 0.000000 0.000000 22 H 3 S 0.000000 -0.821793 -0.187158 0.000000 0.000000 23 H 3 X 0.000000 0.290407 -0.366536 0.000000 0.000000 24 H 3 Y 0.016800 0.000000 0.000000 0.687115 -0.761834 25 H 3 Z 0.000000 -0.198068 -0.519399 0.000000 0.000000 ------------------------------------------------- SCF PROPERTIES...FOR THE UNPERTURBED WAVEFUNCTION ------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -123.0241746573 TWO ELECTRON ENERGY = 37.6671450729 NUCLEAR REPULSION ENERGY = 9.1283630885 ------------------ TOTAL ENERGY = -76.2286664959 ELECTRON-ELECTRON POTENTIAL ENERGY = 37.6671450729 NUCLEUS-ELECTRON POTENTIAL ENERGY = -198.9878578129 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 9.1283630885 ------------------ TOTAL POTENTIAL ENERGY = -152.1923496516 TOTAL KINETIC ENERGY = 75.9636831557 VIRIAL RATIO (V/T) = 2.0034882898 ...... PI ENERGY ANALYSIS ...... ENERGY ANALYSIS: FOCK ENERGY= -47.2849852111 BARE H ENERGY= -123.0241746573 ELECTRONIC ENERGY = -85.1545799342 KINETIC ENERGY= 75.9636831557 N-N REPULSION= 9.1283630885 TOTAL ENERGY= -76.0262168457 SIGMA PART(1+2)= -77.5667438034 (K,V1,2)= 71.4018156542 -180.2374477580 31.2688883004 PI PART(1+2)= -7.5878361308 (K,V1,2)= 4.5618675015 -18.7504100550 6.6007064227 SIGMA SKELETON, ERROR= -68.4383807150 0.0000000000 MIXED PART= 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 ...... END OF PI ENERGY ANALYSIS ...... --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 2.000235 1.484764 1.173212 1.693839 1.956732 2 -0.000117 0.257618 0.413394 0.153080 0.021634 3 -0.000117 0.257618 0.413394 0.153080 0.021634 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 O 1 S 2.00172 1.90200 2 O 1 S 0.83582 0.59554 3 O 1 S 0.83210 0.50480 4 O 1 X 0.77159 0.70097 5 O 1 Y 1.12708 1.08461 6 O 1 Z 0.91238 0.86251 7 O 1 X 0.39264 0.53700 8 O 1 Y 0.82853 0.79188 9 O 1 Z 0.59449 0.68608 10 O 1 XX 0.00155 0.18513 11 O 1 YY 0.00077 0.17653 12 O 1 ZZ 0.00000 0.17903 13 O 1 XY 0.00898 0.00000 14 O 1 XZ 0.00112 0.01779 15 O 1 YZ 0.00000 0.00025 16 H 2 S 0.68746 0.55103 17 H 2 S 0.07255 0.16250 18 H 2 X 0.03680 0.05633 19 H 2 Y 0.02163 0.06163 20 H 2 Z 0.02716 0.05645 21 H 3 S 0.68746 0.55103 22 H 3 S 0.07255 0.16250 23 H 3 X 0.03680 0.05633 24 H 3 Y 0.02163 0.06163 25 H 3 Z 0.02716 0.05645 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 1 7.5857005 2 0.3615411 0.5180712 3 0.3615411 -0.0340037 0.5180712 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 O 8.308783 -0.308783 8.224109 -0.224109 2 H 0.845609 0.154391 0.887946 0.112054 3 H 0.845609 0.154391 0.887946 0.112054 S,P,D,F,G SHELL MULLIKEN POPULATIONS ATOM S P D F G TOTAL 1 O 3.66965 4.62671 0.01242 0.00000 0.00000 8.308783 2 H 0.76001 0.08560 0.00000 0.00000 0.00000 0.845609 3 H 0.76001 0.08560 0.00000 0.00000 0.00000 0.845609 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 0.965 1.019 1 3 0.965 1.019 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 O 2.038 2.038 0.000 2 H 1.026 1.026 0.000 3 H 1.026 1.026 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.007386 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 0.000000 -2.103022 2.103022 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.6 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.6 SECONDS, CPU UTILIZATION IS 95.31% ----------------------------------------------- MP2 PROPERTIES...FOR THE 1ST ORDER WAVEFUNCTION ----------------------------------------------- MP2 NATURAL ORBITAL OCCUPATION NUMBERS ARE 2.0000 1.9870 1.9741 1.9702 1.9681 0.0237 0.0212 0.0174 0.0102 0.0055 0.0051 0.0047 0.0041 0.0040 0.0009 0.0009 0.0006 0.0005 0.0005 0.0005 0.0004 0.0004 0.0000 0.0000 THERE ARE 9.8994 ELECTRONS IN PRINCIPAL MP2 NATURAL ORBITALS. THERE ARE 0.1006 ELECTRONS IN SECONDARY MP2 NATURAL ORBITALS. THE MP2 NATURAL ORBITALS HAVE BEEN PUNCHED. ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -122.8357809002 TWO ELECTRON ENERGY = 37.4787513159 NUCLEAR REPULSION ENERGY = 9.1283630885 ------------------ TOTAL ENERGY = -76.2286664959 ELECTRON-ELECTRON POTENTIAL ENERGY = 37.4787513159 NUCLEUS-ELECTRON POTENTIAL ENERGY = -198.9749041261 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 9.1283630885 ------------------ TOTAL POTENTIAL ENERGY = -152.3677897217 TOTAL KINETIC ENERGY = 76.1391232258 VIRIAL RATIO (V/T) = 2.0011760481 ...... PI ENERGY ANALYSIS ...... ENERGY ANALYSIS: FOCK ENERGY= -47.0825357822 BARE H ENERGY= -122.8357809002 ELECTRONIC ENERGY = -84.9591583412 KINETIC ENERGY= 76.1391232258 N-N REPULSION= 9.1283630885 TOTAL ENERGY= -75.8307952527 SIGMA PART(1+2)= -77.4429664434 (K,V1,2)= 71.5750251347 -180.3082593350 31.2902677569 PI PART(1+2)= -7.5161918978 (K,V1,2)= 4.5640980911 -18.6666447911 6.5863548021 SIGMA SKELETON, ERROR= -68.3146033549 0.0000000000 MIXED PART= 9.68598E-34-6.51288E-34 2.63405E-33-1.01416E-33 ...... END OF PI ENERGY ANALYSIS ...... --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 2.000235 1.484764 1.173212 1.693839 1.956732 2 -0.000117 0.257618 0.413394 0.153080 0.021634 3 -0.000117 0.257618 0.413394 0.153080 0.021634 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 O 1 S 2.00190 1.90230 2 O 1 S 0.84108 0.59869 3 O 1 S 0.82089 0.50221 4 O 1 X 0.78897 0.71315 5 O 1 Y 1.11037 1.06976 6 O 1 Z 0.91176 0.85969 7 O 1 X 0.36781 0.52063 8 O 1 Y 0.83228 0.79459 9 O 1 Z 0.58163 0.67665 10 O 1 XX 0.00493 0.18668 11 O 1 YY 0.00414 0.17771 12 O 1 ZZ 0.00360 0.17987 13 O 1 XY 0.01150 0.00355 14 O 1 XZ 0.00470 0.02087 15 O 1 YZ 0.00000 0.00378 16 H 2 S 0.68553 0.54877 17 H 2 S 0.08411 0.16773 18 H 2 X 0.03462 0.05558 19 H 2 Y 0.02512 0.06476 20 H 2 Z 0.02784 0.05809 21 H 3 S 0.68553 0.54877 22 H 3 S 0.08411 0.16773 23 H 3 X 0.03462 0.05558 24 H 3 Y 0.02512 0.06476 25 H 3 Z 0.02784 0.05809 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 1 7.5980561 2 0.3437510 0.5510115 3 0.3437510 -0.0375416 0.5510115 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 O 8.285558 -0.285558 8.210125 -0.210125 2 H 0.857221 0.142779 0.894938 0.105062 3 H 0.857221 0.142779 0.894938 0.105062 S,P,D,F,G SHELL MULLIKEN POPULATIONS ATOM S P D F G TOTAL 1 O 3.66387 4.59282 0.02887 0.00000 0.00000 8.285558 2 H 0.76964 0.08758 0.00000 0.00000 0.00000 0.857221 3 H 0.76964 0.08758 0.00000 0.00000 0.00000 0.857221 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 0.965 0.985 1 3 0.965 0.985 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 O 2.266 1.971 0.295 2 H 1.044 0.992 0.051 3 H 1.044 0.992 0.051 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.007386 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 0.000000 -2.002397 2.002397 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.6 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.6 SECONDS, CPU UTILIZATION IS 96.88% $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -76.2286664959 0.000000000E+00 0.000000000E+00-1.549372267E-05 3.935836698E-05 0.000000000E+00 7.746861336E-06-3.935836698E-05 0.000000000E+00 7.746861336E-06 0.000000000E+00 1.769899766E-17-2.002397019E+00 ......END OF GEOMETRY SEARCH...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.6 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.6 SECONDS, CPU UTILIZATION IS 96.88% 168690 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Sun Feb 5 10:48:22 2006 DDI: 920 bytes (0.0 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 0.562500 + 0.064453 = 0.626953 ---------------------------------------- ddikick.x: exited gracefully. ----- accounting info ----- Sun Feb 5 10:48:25 JST 2006 Files used on the master node were: -rw-r--r-- 1 user chem 1662 Feb 5 10:48 /work/user/scr/c15_1.F05 -rw-r--r-- 1 user chem 180012 Feb 5 10:48 /work/user/scr/c15_1.F08 -rw-r--r-- 1 user chem 24588 Feb 5 10:48 /work/user/scr/c15_1.F09 -rw-r--r-- 1 user chem 441936 Feb 5 10:48 /work/user/scr/c15_1.F10 -rw-r--r-- 1 user chem 157960 Feb 5 10:48 /work/user/scr/c15_1.F16 0.039u 0.066s 0:03.75 2.4% 0+0k 0+0io 5195pf+0w