----- GAMESS execution script ----- This job is running on host under operating system Linux at Tue Jan 31 15:31:41 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 10852 68042444 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 f1_gms0 ****************************************************** * 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 Tue Jan 31 15:31:41 2006 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD> $CONTRL MAXIT=100 SCFTYP=RHF RUNTYP=OPTIMIZE MPLEVL=2 INPUT CARD> ISPHER=1 UNITS=ANGS $END INPUT CARD> $SYSTEM TIMLIM=100000 MEMORY=30000000 $END INPUT CARD> $MP2 NACORE=1 $END INPUT CARD> $GUESS GUESS=HUCKEL $END INPUT CARD> $VSCF NGRID=12 NCOUP=2 PETYP=DIRECT $END INPUT CARD> $DATA INPUT CARD> H2O: MP2/cc-pVTZ (OPTIMIZE) INPUT CARD>CNV 2 INPUT CARD> INPUT CARD> O 8.0 0.000000 0.000000 0.113519 INPUT CARD> S 8 INPUT CARD> 1 15330.00000000 0.00050800 INPUT CARD> 2 2299.00000000 0.00392900 INPUT CARD> 3 522.40000000 0.02024300 INPUT CARD> 4 147.30000000 0.07918100 INPUT CARD> 5 47.55000000 0.23068700 INPUT CARD> 6 16.76000000 0.43311800 INPUT CARD> 7 6.20700000 0.35026000 INPUT CARD> 8 0.68820000 -0.00815400 INPUT CARD> S 8 INPUT CARD> 1 15330.00000000 -0.00011500 INPUT CARD> 2 2299.00000000 -0.00089500 INPUT CARD> 3 522.40000000 -0.00463600 INPUT CARD> 4 147.30000000 -0.01872400 INPUT CARD> 5 47.55000000 -0.05846300 INPUT CARD> 6 16.76000000 -0.13646300 INPUT CARD> 7 6.20700000 -0.17574000 INPUT CARD> 8 0.68820000 0.60341800 INPUT CARD> S 1 INPUT CARD> 1 1.75200000 1.00000000 INPUT CARD> S 1 INPUT CARD> 1 0.23840000 1.00000000 INPUT CARD> P 3 INPUT CARD> 1 34.46000000 0.01592800 INPUT CARD> 2 7.74900000 0.09974000 INPUT CARD> 3 2.28000000 0.31049200 INPUT CARD> P 1 INPUT CARD> 1 0.71560000 1.00000000 INPUT CARD> P 1 INPUT CARD> 1 0.21400000 1.00000000 INPUT CARD> D 1 INPUT CARD> 1 2.31400000 1.00000000 INPUT CARD> D 1 INPUT CARD> 1 0.64500000 1.00000000 INPUT CARD> F 1 INPUT CARD> 1 1.42800000 1.00000000 INPUT CARD> INPUT CARD> H 1.0 0.753149 0.000000 -0.454076 INPUT CARD> S 3 ..... DONE SETTING UP THE RUN ..... 30000000 WORDS OF MEMORY AVAILABLE RUN TITLE --------- H2O: MP2/cc-pVTZ (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 1.02401242 *** WARNING! ATOM 1 SHELL 2 TYPE S HAS NORMALIZATION 1.71509575 *** WARNING! ATOM 1 SHELL 5 TYPE P HAS NORMALIZATION 2.58434766 *** WARNING! ATOM 2 SHELL 11 TYPE S HAS NORMALIZATION 4.20152657 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z O 8.0 0.0000000000 0.0000000000 0.2145198044 H 1.0 -1.4232452379 0.0000000000 -0.8580792176 H 1.0 1.4232452379 0.0000000000 -0.8580792176 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ O H H 1 O 0.0000000 0.9430787 * 0.9430787 * 2 H 0.9430787 * 0.0000000 1.5062980 * 3 H 0.9430787 * 1.5062980 * 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 15330.0000000 0.000520198307 1 S 2 2299.0000000 0.004023344781 1 S 3 522.4000000 0.020729083329 1 S 4 147.3000000 0.081082327080 1 S 5 47.5500000 0.236226352118 1 S 6 16.7600000 0.443518209420 1 S 7 6.2070000 0.358670588689 1 S 8 0.6882000 -0.008349797237 2 S 9 15330.0000000 -0.000197236012 2 S 10 2299.0000000 -0.001535010700 2 S 11 522.4000000 -0.007951183914 2 S 12 147.3000000 -0.032113452892 2 S 13 47.5500000 -0.100269643049 2 S 14 16.7600000 -0.234047111838 2 S 15 6.2070000 -0.301410927756 2 S 16 0.6882000 1.034919649508 3 S 17 1.7520000 1.000000000000 4 S 18 0.2384000 1.000000000000 5 P 19 34.4600000 0.041163489568 5 P 20 7.7490000 0.257762835858 5 P 21 2.2800000 0.802419274427 6 P 22 0.7156000 1.000000000000 7 P 23 0.2140000 1.000000000000 8 D 24 2.3140000 1.000000000000 9 D 25 0.6450000 1.000000000000 10 F 26 1.4280000 1.000000000000 H 17 S 27 33.8700000 0.025494863235 17 S 28 5.0950000 0.190362765893 17 S 29 1.1590000 0.852162022245 18 S 30 0.3258000 1.000000000000 19 S 31 0.1027000 1.000000000000 20 P 32 1.4070000 1.000000000000 21 P 33 0.3880000 1.000000000000 22 D 34 1.0570000 1.000000000000 TOTAL NUMBER OF BASIS SET SHELLS = 22 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 65 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 9.3291773677 $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= 100000.00 MINUTES, OR 69.44 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 = 65 NUMBER OF BASIS FUNCTIONS = 65 ------------------------------------------ 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 58 DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A1 = 23 A2 = 7 B1 = 17 B2 = 11 ..... 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 0.1135190000 H 1.0 0.7531490000 0.0000000000 -0.4540760000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 0.0000000000 0.1135190000 H 1.0 -0.7531490000 0.0000000000 -0.4540760000 H 1.0 0.7531490000 0.0000000000 -0.4540760000 ******************** 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 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 33019 WORDS. STATISTICS FOR GENERATION OF SYMMETRY ORBITAL -Q- MATRIX NUMBER OF CARTESIAN ATOMIC ORBITALS= 65 NUMBER OF SPHERICAL CONTAMINANTS DROPPED= 7 NUMBER OF LINEARLY DEPENDENT MOS DROPPED= 0 TOTAL NUMBER OF MOS IN VARIATION SPACE= 58 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=A1 ...... END OF INITIAL ORBITAL SELECTION ...... STEP CPU TIME = 0.03 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 69653 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 = 56 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 125 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 329 II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 776 II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 2864 II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC = 7967 II,JST,KST,LST = 11 1 1 1 NREC = 2 INTLOC =12194 II,JST,KST,LST = 12 1 1 1 NREC = 2 INTLOC =12194 II,JST,KST,LST = 13 1 1 1 NREC = 2 INTLOC =12194 II,JST,KST,LST = 14 1 1 1 NREC = 2 INTLOC =12194 II,JST,KST,LST = 15 1 1 1 NREC = 2 INTLOC =12194 II,JST,KST,LST = 16 1 1 1 NREC = 2 INTLOC =12194 II,JST,KST,LST = 17 1 1 1 NREC = 2 INTLOC =12194 II,JST,KST,LST = 18 1 1 1 NREC = 3 INTLOC =10308 II,JST,KST,LST = 19 1 1 1 NREC = 4 INTLOC =10907 II,JST,KST,LST = 20 1 1 1 NREC = 5 INTLOC =14321 II,JST,KST,LST = 21 1 1 1 NREC = 10 INTLOC = 9013 II,JST,KST,LST = 22 1 1 1 NREC = 17 INTLOC = 3880 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 566091 38 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.30 TOTAL CPU TIME = 0.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 109.38% -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 9.3291773677 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 265 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF STEP= 61545 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD 1 0 0 -75.772949464 -75.772949464 0.202076598 0.000000000 ---------------START SECOND ORDER SCF--------------- 2 1 0 -76.042969595 -0.270020131 0.040997298 0.036908781 3 2 0 -76.056428733 -0.013459138 0.020350450 0.011600672 4 3 0 -76.057695811 -0.001267079 0.003823446 0.003225840 5 4 0 -76.057745435 -0.000049624 0.000653663 0.001286258 6 5 0 -76.057755612 -0.000010177 0.000232001 0.000263567 7 6 0 -76.057756150 -0.000000538 0.000033780 0.000031864 8 7 0 -76.057756160 -0.000000010 0.000010544 0.000008855 9 8 0 -76.057756161 -0.000000001 0.000004434 0.000002852 10 9 0 -76.057756161 0.000000000 0.000000983 0.000000686 11 10 0 -76.057756161 0.000000000 0.000000278 0.000000123 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.4 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0577561607 AFTER 11 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -20.5515 -1.3520 -0.7205 -0.5774 -0.5052 A1 A1 B1 A1 B2 1 O 1 S 0.975877 -0.009140 0.000000 0.002499 0.000000 2 O 1 S -0.000530 0.502568 0.000000 0.178600 0.000000 3 O 1 S 0.043564 0.131739 0.000000 0.053003 0.000000 4 O 1 S 0.001247 0.280444 0.000000 0.277181 0.000000 5 O 1 X 0.000000 0.000000 0.283721 0.000000 0.000000 6 O 1 Y 0.000000 0.000000 0.000000 0.000000 0.356652 7 O 1 Z -0.001886 -0.045742 0.000000 0.314855 0.000000 8 O 1 X 0.000000 0.000000 0.337730 0.000000 0.000000 9 O 1 Y 0.000000 0.000000 0.000000 0.000000 0.443780 10 O 1 Z 0.001415 -0.064481 0.000000 0.384465 0.000000 11 O 1 X 0.000000 0.000000 0.153691 0.000000 0.000000 12 O 1 Y 0.000000 0.000000 0.000000 0.000000 0.375257 13 O 1 Z 0.000138 -0.012531 0.000000 0.279634 0.000000 14 O 1 XX 0.000052 0.003007 0.000000 -0.000047 0.000000 15 O 1 YY -0.000072 -0.003941 0.000000 0.005578 0.000000 16 O 1 ZZ 0.000020 0.000934 0.000000 -0.005531 0.000000 17 O 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 1 XZ 0.000000 0.000000 -0.013083 0.000000 0.000000 19 O 1 YZ 0.000000 0.000000 0.000000 0.000000 -0.005277 20 O 1 XX -0.000347 0.005463 0.000000 0.004022 0.000000 21 O 1 YY 0.000498 -0.008030 0.000000 0.013994 0.000000 22 O 1 ZZ -0.000151 0.002566 0.000000 -0.018016 0.000000 23 O 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000 24 O 1 XZ 0.000000 0.000000 -0.021495 0.000000 0.000000 25 O 1 YZ 0.000000 0.000000 0.000000 0.000000 -0.018024 26 O 1 XXX 0.000000 0.000000 0.002603 0.000000 0.000000 27 O 1 YYY 0.000000 0.000000 0.000000 0.000000 -0.004142 28 O 1 ZZZ -0.000001 0.000921 0.000000 0.000574 0.000000 29 O 1 XXY 0.000000 0.000000 0.000000 0.000000 0.003932 30 O 1 XXZ 0.000072 -0.003097 0.000000 0.002368 0.000000 31 O 1 YYX 0.000000 0.000000 -0.003470 0.000000 0.000000 32 O 1 YYZ -0.000070 0.001861 0.000000 -0.003138 0.000000 33 O 1 ZZX 0.000000 0.000000 -0.000023 0.000000 0.000000 34 O 1 ZZY 0.000000 0.000000 0.000000 0.000000 0.001625 35 O 1 XYZ 0.000000 0.000000 0.000000 0.000000 0.000000 36 H 2 S 0.000517 0.091663 -0.144521 -0.085155 0.000000 37 H 2 S 0.000947 0.072956 -0.221751 -0.135790 0.000000 38 H 2 S -0.000251 0.006024 -0.058547 -0.024012 0.000000 39 H 2 X 0.000202 0.010926 -0.010399 -0.009772 0.000000 40 H 2 Y 0.000000 0.000000 0.000000 0.000000 0.010492 41 H 2 Z 0.000096 0.007478 -0.013246 0.001127 0.000000 42 H 2 X 0.000428 0.009760 -0.020572 -0.020822 0.000000 43 H 2 Y 0.000000 0.000000 0.000000 0.000000 0.031303 44 H 2 Z 0.000276 0.004584 -0.023988 0.013148 0.000000 45 H 2 XX -0.000008 0.001338 -0.002131 -0.004078 0.000000 46 H 2 YY 0.000062 -0.001220 0.003949 0.001711 0.000000 47 H 2 ZZ -0.000054 -0.000119 -0.001818 0.002367 0.000000 48 H 2 XY 0.000000 0.000000 0.000000 0.000000 0.004209 49 H 2 XZ -0.000163 0.002041 -0.006138 -0.000616 0.000000 50 H 2 YZ 0.000000 0.000000 0.000000 0.000000 0.002860 51 H 3 S 0.000517 0.091663 0.144521 -0.085155 0.000000 52 H 3 S 0.000947 0.072956 0.221751 -0.135790 0.000000 53 H 3 S -0.000251 0.006024 0.058547 -0.024012 0.000000 54 H 3 X -0.000202 -0.010926 -0.010399 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0.159073 0.223446 -0.010399 0.000000 0.061686 40 H 2 Y 0.000000 0.000000 0.000000 -0.552697 0.000000 41 H 2 Z 0.245660 0.554962 0.434677 0.000000 -0.208897 42 H 2 X -0.064529 -0.022236 -0.610439 0.000000 0.166005 43 H 2 Y 0.000000 0.000000 0.000000 -0.342549 0.000000 44 H 2 Z -0.286978 0.317041 -0.088907 0.000000 -0.030152 45 H 2 XX -0.150608 -0.454345 -0.376616 0.000000 0.300489 46 H 2 YY 0.030470 -0.035187 0.120912 0.000000 -0.152331 47 H 2 ZZ 0.120138 0.489531 0.255704 0.000000 -0.148158 48 H 2 XY 0.000000 0.000000 0.000000 -0.567771 0.000000 49 H 2 XZ -0.031773 0.072733 0.131263 0.000000 0.259962 50 H 2 YZ 0.000000 0.000000 0.000000 -0.446008 0.000000 51 H 3 S 0.321067 -0.656411 0.343613 0.000000 -0.504637 52 H 3 S -0.006724 -0.759516 -1.089982 0.000000 -0.171474 53 H 3 S 0.030513 -0.004914 0.015662 0.000000 -0.088087 54 H 3 X -0.159073 0.223446 0.010399 0.000000 -0.061686 55 H 3 Y 0.000000 0.000000 0.000000 0.552697 0.000000 56 H 3 Z 0.245660 -0.554962 0.434677 0.000000 -0.208897 57 H 3 X 0.064529 -0.022236 0.610439 0.000000 -0.166005 58 H 3 Y 0.000000 0.000000 0.000000 0.342549 0.000000 59 H 3 Z -0.286978 -0.317041 -0.088907 0.000000 -0.030152 60 H 3 XX -0.150608 0.454345 -0.376616 0.000000 0.300489 61 H 3 YY 0.030470 0.035187 0.120912 0.000000 -0.152331 62 H 3 ZZ 0.120138 -0.489531 0.255704 0.000000 -0.148158 63 H 3 XY 0.000000 0.000000 0.000000 -0.567771 0.000000 64 H 3 XZ 0.031773 0.072733 -0.131263 0.000000 -0.259962 65 H 3 YZ 0.000000 0.000000 0.000000 0.446008 0.000000 56 57 58 7.8272 8.3406 13.1236 B1 B1 A1 1 O 1 S 0.000000 0.000000 3.875885 2 O 1 S 0.000000 0.000000 6.086295 3 O 1 S 0.000000 0.000000 -2.623030 4 O 1 S 0.000000 0.000000 3.988432 5 O 1 X 0.463062 -0.355149 0.000000 6 O 1 Y 0.000000 0.000000 0.000000 7 O 1 Z 0.000000 0.000000 0.338244 8 O 1 X -0.956667 2.787492 0.000000 9 O 1 Y 0.000000 0.000000 0.000000 10 O 1 Z 0.000000 0.000000 -2.740672 11 O 1 X -0.667788 0.614479 0.000000 12 O 1 Y 0.000000 0.000000 0.000000 13 O 1 Z 0.000000 0.000000 -1.213938 14 O 1 XX 0.000000 0.000000 0.226085 15 O 1 YY 0.000000 0.000000 -0.271372 16 O 1 ZZ 0.000000 0.000000 0.045287 17 O 1 XY 0.000000 0.000000 0.000000 18 O 1 XZ -0.601131 -1.121512 0.000000 19 O 1 YZ 0.000000 0.000000 0.000000 20 O 1 XX 0.000000 0.000000 1.146476 21 O 1 YY 0.000000 0.000000 -1.017610 22 O 1 ZZ 0.000000 0.000000 -0.128867 23 O 1 XY 0.000000 0.000000 0.000000 24 O 1 XZ 1.679451 -0.838609 0.000000 25 O 1 YZ 0.000000 0.000000 0.000000 26 O 1 XXX 0.647708 -0.066196 0.000000 27 O 1 YYY 0.000000 0.000000 0.000000 28 O 1 ZZZ 0.000000 0.000000 0.423851 29 O 1 XXY 0.000000 0.000000 0.000000 30 O 1 XXZ 0.000000 0.000000 -0.893081 31 O 1 YYX 0.457482 -0.494603 0.000000 32 O 1 YYZ 0.000000 0.000000 0.324425 33 O 1 ZZX -1.326473 0.583414 0.000000 34 O 1 ZZY 0.000000 0.000000 0.000000 35 O 1 XYZ 0.000000 0.000000 0.000000 36 H 2 S -0.896345 0.573861 -0.629985 37 H 2 S -0.670798 2.171527 -3.834144 38 H 2 S -0.060191 -0.080074 0.081216 39 H 2 X -0.617805 0.908323 -0.864270 40 H 2 Y 0.000000 0.000000 0.000000 41 H 2 Z 0.000809 0.598828 -0.785238 42 H 2 X -0.123475 0.907458 -1.480058 43 H 2 Y 0.000000 0.000000 0.000000 44 H 2 Z -0.002918 0.606760 -1.193962 45 H 2 XX -0.229706 0.437905 -0.297623 46 H 2 YY -0.163888 -0.390283 0.423296 47 H 2 ZZ 0.393594 -0.047622 -0.125673 48 H 2 XY 0.000000 0.000000 0.000000 49 H 2 XZ 0.185822 0.531014 -0.793550 50 H 2 YZ 0.000000 0.000000 0.000000 51 H 3 S 0.896345 -0.573861 -0.629985 52 H 3 S 0.670798 -2.171527 -3.834144 53 H 3 S 0.060191 0.080074 0.081216 54 H 3 X -0.617805 0.908323 0.864270 55 H 3 Y 0.000000 0.000000 0.000000 56 H 3 Z -0.000809 -0.598828 -0.785238 57 H 3 X -0.123475 0.907458 1.480058 58 H 3 Y 0.000000 0.000000 0.000000 59 H 3 Z 0.002918 -0.606760 -1.193962 60 H 3 XX 0.229706 -0.437905 -0.297623 61 H 3 YY 0.163888 0.390283 0.423296 62 H 3 ZZ -0.393594 0.047622 -0.125673 63 H 3 XY 0.000000 0.000000 0.000000 64 H 3 XZ 0.185822 0.531014 0.793550 65 H 3 YZ 0.000000 0.000000 0.000000 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.41 TOTAL CPU TIME = 0.8 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.6 SECONDS, CPU UTILIZATION IS 118.75% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- # CORE ORBITALS = 1 # OCCUPIED ORBITALS = 4 # MOLECULAR ORBITALS = 58 # BASIS FUNCTIONS = 65 MEMORY REQUIREMENTS FOR MP2 TRANSFORMATION MINIMUM= 184417 WORDS, USING 1 ORBITAL PER PASS MAXIMUM= 603328 WORDS, USING ONLY 1 AO INTEGRAL PASS EACH ADDITIONAL 139637 WORDS REDUCES PASS COUNT BY 1. MP2 ENERGY/GRADIENT TEI TRANSFORMATION # OF WORDS AVAILABLE = 29999964 # OF WORDS USED = 603541 # OF ORBITALS/PASS = 4 # OF INTEGRAL PASSES = 1 THRESHOLD FOR KEEPING TRANSFORMED 2E- INTEGRALS = 1.000E-09 PASS # 1 TOOK 0.29 SECONDS. RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0577561607 E(1)= 0.0 E(2)= -0.2603247133 E(MP2)= -76.3180808740 DONE WITH -MP2- GRADIENT TEI TRANFORMATION 0 NON-ZERO [IJ|AB] INTEGRALS WRITTEN TO FILE 15 15546 NON-ZERO [AI|BJ] INTEGRALS WRITTEN TO FILE 9 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.30 TOTAL CPU TIME = 1.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 110.42% ------------------------------------------------- SCF PROPERTIES...FOR THE UNPERTURBED WAVEFUNCTION ------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -123.3607062641 TWO ELECTRON ENERGY = 37.7134480223 NUCLEAR REPULSION ENERGY = 9.3291773677 ------------------ TOTAL ENERGY = -76.3180808740 ELECTRON-ELECTRON POTENTIAL ENERGY = 37.7134480223 NUCLEUS-ELECTRON POTENTIAL ENERGY = -199.4212668026 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 9.3291773677 ------------------ TOTAL POTENTIAL ENERGY = -152.3786414125 TOTAL KINETIC ENERGY = 76.0605605385 VIRIAL RATIO (V/T) = 2.0033857276 --------------------------------------- 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 1.999489 1.619901 1.207307 1.727230 1.923110 2 0.000256 0.190050 0.396347 0.136385 0.038445 3 0.000256 0.190050 0.396347 0.136385 0.038445 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 O 1 S 1.95082 1.56023 2 O 1 S 0.99462 0.51877 3 O 1 S 0.22913 0.34653 4 O 1 S 0.59568 0.24064 5 O 1 X 0.34587 0.27650 6 O 1 Y 0.50677 0.43469 7 O 1 Z 0.41768 0.35004 8 O 1 X 0.60269 0.31293 9 O 1 Y 0.82964 0.44419 10 O 1 Z 0.71290 0.38678 11 O 1 X 0.24623 0.26311 12 O 1 Y 0.58469 0.42750 13 O 1 Z 0.44054 0.37389 14 O 1 XX 0.00027 0.11548 15 O 1 YY 0.00041 0.12065 16 O 1 ZZ 0.00000 0.11591 17 O 1 XY 0.00224 0.00000 18 O 1 XZ 0.00023 0.00174 19 O 1 YZ 0.00000 0.00012 20 O 1 XX 0.00193 0.10930 21 O 1 YY 0.00210 0.10780 22 O 1 ZZ 0.00000 0.11258 23 O 1 XY 0.01001 0.00000 24 O 1 XZ 0.00164 0.01676 25 O 1 YZ 0.00000 0.00012 26 O 1 XXX 0.00027 0.16688 27 O 1 YYY 0.00051 0.23543 28 O 1 ZZZ 0.00000 0.19460 29 O 1 XXY 0.00002 0.09871 30 O 1 XXZ 0.00001 0.11492 31 O 1 YYX 0.00000 0.06683 32 O 1 YYZ 0.00012 0.08845 33 O 1 ZZX 0.00000 0.09464 34 O 1 ZZY 0.00000 0.10246 35 O 1 XYZ 0.00000 0.00000 36 H 2 S 0.26010 0.20759 37 H 2 S 0.37359 0.21222 38 H 2 S 0.03738 0.08416 39 H 2 X 0.00954 0.01807 40 H 2 Y 0.00459 0.01013 41 H 2 Z 0.00712 0.01513 42 H 2 X 0.00936 0.06331 43 H 2 Y 0.03075 0.09321 44 H 2 Z 0.02171 0.08658 45 H 2 XX 0.00131 0.10918 46 H 2 YY 0.00095 0.06405 47 H 2 ZZ 0.00209 0.09298 48 H 2 XY 0.00197 0.01641 49 H 2 XZ 0.00102 0.01874 50 H 2 YZ 0.00000 0.00864 51 H 3 S 0.26010 0.20759 52 H 3 S 0.37359 0.21222 53 H 3 S 0.03738 0.08416 54 H 3 X 0.00954 0.01807 55 H 3 Y 0.00459 0.01013 56 H 3 Z 0.00712 0.01513 57 H 3 X 0.00936 0.06331 58 H 3 Y 0.03075 0.09321 59 H 3 Z 0.02171 0.08658 60 H 3 XX 0.00131 0.10918 61 H 3 YY 0.00095 0.06405 62 H 3 ZZ 0.00209 0.09298 63 H 3 XY 0.00197 0.01641 64 H 3 XZ 0.00102 0.01874 65 H 3 YZ 0.00000 0.00864 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 1 7.7628235 2 0.3571063 0.4482375 3 0.3571063 -0.0438618 0.4482375 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 O 8.477036 -0.477036 7.799201 0.200799 2 H 0.761482 0.238518 1.100399 -0.100399 3 H 0.761482 0.238518 1.100399 -0.100399 S,P,D,F,G SHELL MULLIKEN POPULATIONS ATOM S P D F G TOTAL 1 O 3.77026 4.68701 0.01883 0.00093 0.00000 8.477036 2 H 0.67107 0.08307 0.00734 0.00000 0.00000 0.761482 3 H 0.67107 0.08307 0.00734 0.00000 0.00000 0.761482 ------------------------------- 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 0.943 0.997 1 3 0.943 0.997 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 O 1.995 1.995 0.000 2 H 1.011 1.011 0.000 3 H 1.011 1.011 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.094480 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 0.000000 -1.989924 1.989924 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 1.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 112.50% --------------------- CPHF FOR MP2 GRADIENT --------------------- -MP2- LAGRANGIAN TOOK = 0.030 SECONDS ..... SOLVING CPHF IN THE AO BASIS ..... MAXIMUM Z-VECTOR ERROR= 2.638812E-04 ..... INITIATING DIIS PROCEDURE ..... MAXIMUM Z-VECTOR ERROR= 1.084218E-04 MAXIMUM Z-VECTOR ERROR= 4.261910E-05 MAXIMUM Z-VECTOR ERROR= 2.792576E-05 MAXIMUM Z-VECTOR ERROR= 1.893977E-06 MAXIMUM Z-VECTOR ERROR= 1.350611E-07 MAXIMUM Z-VECTOR ERROR= 4.664900E-08 MAXIMUM Z-VECTOR ERROR= 1.421908E-08 MAXIMUM Z-VECTOR ERROR= 1.538443E-09 MAXIMUM Z-VECTOR ERROR= 1.220383E-10 MAXIMUM Z-VECTOR ERROR= 9.594825E-12 ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... -MP2- CPHF EQUATIONS TOOK = 0.360 SECONDS -MP2- W2(OCC,OCC) TOOK = 0.040 SECONDS ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 0.43 TOTAL CPU TIME = 1.5 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.6 SECONDS, CPU UTILIZATION IS 94.38% MP2 NATURAL ORBITAL OCCUPATION NUMBERS ARE 2.0000 1.9842 1.9677 1.9656 1.9652 0.0235 0.0218 0.0192 0.0115 0.0065 0.0064 0.0063 0.0055 0.0055 0.0011 0.0010 0.0008 0.0008 0.0007 0.0007 0.0007 0.0006 0.0006 0.0004 0.0004 0.0004 0.0004 0.0004 0.0003 0.0003 0.0002 0.0002 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 THERE ARE 9.8827 ELECTRONS IN PRINCIPAL MP2 NATURAL ORBITALS. THERE ARE 0.1173 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 = -123.1519358490 TWO ELECTRON ENERGY = 37.5046776073 NUCLEAR REPULSION ENERGY = 9.3291773677 ------------------ TOTAL ENERGY = -76.3180808740 ELECTRON-ELECTRON POTENTIAL ENERGY = 37.5046776073 NUCLEUS-ELECTRON POTENTIAL ENERGY = -199.5484522309 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 9.3291773677 ------------------ TOTAL POTENTIAL ENERGY = -152.7145972559 TOTAL KINETIC ENERGY = 76.3965163819 VIRIAL RATIO (V/T) = 1.9989733104 --------------------------------------- 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 1.999489 1.619901 1.207307 1.727230 1.923110 2 0.000256 0.190050 0.396347 0.136385 0.038445 3 0.000256 0.190050 0.396347 0.136385 0.038445 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 O 1 S 1.95033 1.56021 2 O 1 S 0.98386 0.51647 3 O 1 S 0.23788 0.34923 4 O 1 S 0.59303 0.24010 5 O 1 X 0.36372 0.29174 6 O 1 Y 0.50976 0.43546 7 O 1 Z 0.42731 0.35747 8 O 1 X 0.59390 0.30768 9 O 1 Y 0.78745 0.42992 10 O 1 Z 0.68670 0.37532 11 O 1 X 0.23735 0.25803 12 O 1 Y 0.60127 0.43883 13 O 1 Z 0.44895 0.37659 14 O 1 XX 0.00186 0.11665 15 O 1 YY 0.00199 0.12159 16 O 1 ZZ 0.00164 0.11691 17 O 1 XY 0.00352 0.00169 18 O 1 XZ 0.00189 0.00313 19 O 1 YZ 0.00000 0.00188 20 O 1 XX 0.00541 0.11068 21 O 1 YY 0.00551 0.10899 22 O 1 ZZ 0.00369 0.11305 23 O 1 XY 0.01181 0.00310 24 O 1 XZ 0.00548 0.01969 25 O 1 YZ 0.00000 0.00335 26 O 1 XXX 0.00062 0.16391 27 O 1 YYY 0.00086 0.22628 28 O 1 ZZZ 0.00036 0.18818 29 O 1 XXY 0.00038 0.09561 30 O 1 XXZ 0.00038 0.11170 31 O 1 YYX 0.00036 0.06586 32 O 1 YYZ 0.00046 0.08570 33 O 1 ZZX 0.00000 0.09285 34 O 1 ZZY 0.00000 0.09910 35 O 1 XYZ 0.00000 0.00037 36 H 2 S 0.25974 0.20588 37 H 2 S 0.36380 0.21054 38 H 2 S 0.04307 0.08630 39 H 2 X 0.00923 0.01826 40 H 2 Y 0.00502 0.01097 41 H 2 Z 0.00719 0.01590 42 H 2 X 0.00818 0.06372 43 H 2 Y 0.03687 0.09806 44 H 2 Z 0.02579 0.09013 45 H 2 XX 0.00136 0.10785 46 H 2 YY 0.00098 0.06305 47 H 2 ZZ 0.00208 0.09177 48 H 2 XY 0.00181 0.01595 49 H 2 XZ 0.00102 0.01954 50 H 2 YZ 0.00000 0.00840 51 H 3 S 0.25974 0.20588 52 H 3 S 0.36380 0.21054 53 H 3 S 0.04307 0.08630 54 H 3 X 0.00923 0.01826 55 H 3 Y 0.00502 0.01097 56 H 3 Z 0.00719 0.01590 57 H 3 X 0.00818 0.06372 58 H 3 Y 0.03687 0.09806 59 H 3 Z 0.02579 0.09013 60 H 3 XX 0.00136 0.10785 61 H 3 YY 0.00098 0.06305 62 H 3 ZZ 0.00208 0.09177 63 H 3 XY 0.00181 0.01595 64 H 3 XZ 0.00102 0.01954 65 H 3 YZ 0.00000 0.00840 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 1 7.7879510 2 0.3398772 0.4709432 3 0.3398772 -0.0446731 0.4709432 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 O 8.467705 -0.467705 7.787327 0.212673 2 H 0.766147 0.233853 1.106336 -0.106336 3 H 0.766147 0.233853 1.106336 -0.106336 S,P,D,F,G SHELL MULLIKEN POPULATIONS ATOM S P D F G TOTAL 1 O 3.76510 4.65640 0.04279 0.00341 0.00000 8.467705 2 H 0.66662 0.09228 0.00725 0.00000 0.00000 0.766147 3 H 0.66662 0.09228 0.00725 0.00000 0.00000 0.766147 ------------------------------- 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 0.943 0.963 1 3 0.943 0.963 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 O 2.278 1.925 0.352 2 H 1.034 0.978 0.056 3 H 1.034 0.978 0.056 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.094480 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 0.000000 -1.892155 1.892155 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.03 TOTAL CPU TIME = 1.5 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.6 SECONDS, CPU UTILIZATION IS 96.25% FORMING NON-SEPARABLE PART OF THE MP2 2ND ORDER DENSITY MATRIX... 265094 -2DM- ELEMENTS WRITTEN ON FILE 16 ..... DONE WITH MP2 2DM ..... STEP CPU TIME = 0.06 TOTAL CPU TIME = 1.6 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.6 SECONDS, CPU UTILIZATION IS 100.00% BEGINNING ONE ELECTRON GRADIENT... ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 1.6 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.6 SECONDS, CPU UTILIZATION IS 100.62% ---------------------- GRADIENT OF THE ENERGY ---------------------- MP2 MEMORY ALLOCATION FOR 2E- GRADIENT INTEGRALS. ( 4 OCCUPIED MO-S) MINIMUM MEMORY = 602956 (ONE OCCUPIED MO/DERIVATIVE INTEGRAL PASS) MAXIMUM MEMORY = 1021231 (ALL OCCUPIED MO-S IN A SINGLE PASS) MEMORY USED = 1021231, 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 15288 ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.66 TOTAL CPU TIME = 2.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.2 SECONDS, CPU UTILIZATION IS 101.34% NSERCH= 0 ENERGY= -76.3180809 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 0.0000000 0.0000000 -0.0235009 2 H 1.0 0.0110128 0.0000000 0.0117504 3 H 1.0 -0.0110128 0.0000000 0.0117504 MAXIMUM GRADIENT = 0.0235009 RMS GRADIENT = 0.0109087 FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.098165 RADIUS OF STEP TAKEN= 0.09816 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 0.1508210226 H 1.0 0.7706317041 0.0000000000 -0.4727270113 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 0.0000000000 0.1508210226 H 1.0 -0.7706317041 0.0000000000 -0.4727270113 H 1.0 0.7706317041 0.0000000000 -0.4727270113 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ O H H 1 O 0.0000000 0.9913049 * 0.9913049 * 2 H 0.9913049 * 0.0000000 1.5412634 * 3 H 0.9913049 * 1.5412634 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 2.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.2 SECONDS, CPU UTILIZATION IS 101.34% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 566091 38 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.30 TOTAL CPU TIME = 2.6 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.6 SECONDS, CPU UTILIZATION IS 100.39% -------------------------- 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 -76.050831858 -76.050831858 0.009604745 0.015526679 2 1 0 -76.052422123 -0.001590265 0.005908022 0.005654063 3 2 0 -76.052598712 -0.000176589 0.001966602 0.001448576 4 3 0 -76.052618488 -0.000019776 0.000426984 0.000383144 5 4 0 -76.052620142 -0.000001654 0.000112429 0.000100466 6 5 0 -76.052620254 -0.000000111 0.000041543 0.000025636 7 6 0 -76.052620261 -0.000000007 0.000011304 0.000005185 8 7 0 -76.052620261 0.000000000 0.000001618 0.000001357 9 8 0 -76.052620261 0.000000000 0.000000605 0.000000496 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.3 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0526202614 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.31 TOTAL CPU TIME = 2.9 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.9 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)= -76.0526202614 E(1)= 0.0 E(2)= -0.2642176739 E(MP2)= -76.3168379353 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.31 TOTAL CPU TIME = 3.2 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 3.2 SECONDS, CPU UTILIZATION IS 99.69% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 0.43 TOTAL CPU TIME = 3.6 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 3.5 SECONDS, CPU UTILIZATION IS 102.84% ..... DONE WITH MP2 2DM ..... STEP CPU TIME = 0.06 TOTAL CPU TIME = 3.7 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 3.8 SECONDS, CPU UTILIZATION IS 95.83% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 3.7 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 3.8 SECONDS, CPU UTILIZATION IS 96.09% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.66 TOTAL CPU TIME = 4.4 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 4.5 SECONDS, CPU UTILIZATION IS 97.10% NSERCH= 1 ENERGY= -76.3168379 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 0.0000000 0.0000000 0.0362879 2 H 1.0 -0.0223024 0.0000000 -0.0181439 3 H 1.0 0.0223024 0.0000000 -0.0181439 MAXIMUM GRADIENT = 0.0362879 RMS GRADIENT = 0.0181659 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS 0.0012429387 PREDICTED ENERGY CHANGE WAS -0.0016062792 RATIO= -0.774 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.061056 TRIM/QA LAMBDA FOR NON-TS MODES = -0.19736240 TRIM/QA STEP HAS LENGTH = 0.050000 RADIUS OF STEP TAKEN= 0.05000 CURRENT TRUST RADIUS= 0.05000 1NSERCH= 2 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 0.0000000000 0.1332124263 H 1.0 0.7597924835 0.0000000000 -0.4639227131 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 0.0000000000 0.1332124263 H 1.0 -0.7597924835 0.0000000000 -0.4639227131 H 1.0 0.7597924835 0.0000000000 -0.4639227131 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ O H H 1 O 0.0000000 0.9663617 * 0.9663617 * 2 H 0.9663617 * 0.0000000 1.5195850 * 3 H 0.9663617 * 1.5195850 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 4.4 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 4.5 SECONDS, CPU UTILIZATION IS 97.10% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 566091 38 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.29 TOTAL CPU TIME = 4.6 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 4.8 SECONDS, CPU UTILIZATION IS 96.67% -------------------------- 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 -76.055914285 -76.055914285 0.004427646 0.008363474 2 1 0 -76.056300514 -0.000386229 0.002870285 0.003022346 3 2 0 -76.056341313 -0.000040799 0.000764848 0.000816790 4 3 0 -76.056346828 -0.000005514 0.000202069 0.000185063 5 4 0 -76.056347164 -0.000000336 0.000084938 0.000055630 6 5 0 -76.056347189 -0.000000025 0.000016659 0.000011179 7 6 0 -76.056347190 -0.000000001 0.000004738 0.000002252 8 7 0 -76.056347190 0.000000000 0.000001107 0.000000461 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.3 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0563471904 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.28 TOTAL CPU TIME = 4.9 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 4.8 SECONDS, CPU UTILIZATION IS 102.50% ---------------- ---------------------------------------------------- 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)= -76.0563471904 E(1)= 0.0 E(2)= -0.2622063653 E(MP2)= -76.3185535557 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.30 TOTAL CPU TIME = 5.2 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 5.1 SECONDS, CPU UTILIZATION IS 101.95% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 0.41 TOTAL CPU TIME = 5.6 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 5.8 SECONDS, CPU UTILIZATION IS 97.74% ..... DONE WITH MP2 2DM ..... STEP CPU TIME = 0.05 TOTAL CPU TIME = 5.7 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 5.8 SECONDS, CPU UTILIZATION IS 98.61% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 5.7 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 5.8 SECONDS, CPU UTILIZATION IS 98.96% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.66 TOTAL CPU TIME = 6.4 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 6.4 SECONDS, CPU UTILIZATION IS 99.38% NSERCH= 2 ENERGY= -76.3185536 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 0.0000000 0.0000000 0.0079447 2 H 1.0 -0.0062553 0.0000000 -0.0039724 3 H 1.0 0.0062553 0.0000000 -0.0039724 MAXIMUM GRADIENT = 0.0079447 RMS GRADIENT = 0.0043835 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0017156204 PREDICTED ENERGY CHANGE WAS -0.0016091469 RATIO= 1.066 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.017194 RADIUS OF STEP TAKEN= 0.01719 CURRENT TRUST RADIUS= 0.10000 1NSERCH= 3 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 0.0000000000 0.1291559329 H 1.0 0.7544025585 0.0000000000 -0.4618944664 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 0.0000000000 0.1291559329 H 1.0 -0.7544025585 0.0000000000 -0.4618944664 H 1.0 0.7544025585 0.0000000000 -0.4618944664 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ O H H 1 O 0.0000000 0.9583652 * 0.9583652 * 2 H 0.9583652 * 0.0000000 1.5088051 * 3 H 0.9583652 * 1.5088051 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 6.4 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 6.4 SECONDS, CPU UTILIZATION IS 99.38% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 566091 38 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.28 TOTAL CPU TIME = 6.6 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 6.7 SECONDS, CPU UTILIZATION IS 98.81% -------------------------- 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 -76.057005124 -76.057005124 0.001378247 0.002716891 2 1 0 -76.057041362 -0.000036238 0.000830612 0.000919908 3 2 0 -76.057045043 -0.000003681 0.000219816 0.000232707 4 3 0 -76.057045508 -0.000000465 0.000061227 0.000058026 5 4 0 -76.057045540 -0.000000032 0.000022884 0.000015396 6 5 0 -76.057045542 -0.000000002 0.000006162 0.000003331 7 6 0 -76.057045542 0.000000000 0.000001144 0.000000648 8 7 0 -76.057045542 0.000000000 0.000000323 0.000000131 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.3 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0570455425 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.29 TOTAL CPU TIME = 6.9 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 7.0 SECONDS, CPU UTILIZATION IS 98.44% ---------------- ---------------------------------------------------- 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)= -76.0570455425 E(1)= 0.0 E(2)= -0.2616090962 E(MP2)= -76.3186546387 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.30 TOTAL CPU TIME = 7.2 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 7.4 SECONDS, CPU UTILIZATION IS 98.23% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 0.44 TOTAL CPU TIME = 7.7 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 7.7 SECONDS, CPU UTILIZATION IS 99.87% ..... DONE WITH MP2 2DM ..... STEP CPU TIME = 0.06 TOTAL CPU TIME = 7.7 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 7.7 SECONDS, CPU UTILIZATION IS 100.65% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 7.7 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 7.7 SECONDS, CPU UTILIZATION IS 100.78% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.66 TOTAL CPU TIME = 8.4 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 8.3 SECONDS, CPU UTILIZATION IS 100.96% NSERCH= 3 ENERGY= -76.3186546 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 0.0000000 0.0000000 -0.0013888 2 H 1.0 0.0001377 0.0000000 0.0006944 3 H 1.0 -0.0001377 0.0000000 0.0006944 MAXIMUM GRADIENT = 0.0013888 RMS GRADIENT = 0.0005707 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0001010829 PREDICTED ENERGY CHANGE WAS -0.0001093888 RATIO= 0.924 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.002620 RADIUS OF STEP TAKEN= 0.00262 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 0.1302040860 H 1.0 0.7540318480 0.0000000000 -0.4624185430 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 0.0000000000 0.1302040860 H 1.0 -0.7540318480 0.0000000000 -0.4624185430 H 1.0 0.7540318480 0.0000000000 -0.4624185430 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ O H H 1 O 0.0000000 0.9590441 * 0.9590441 * 2 H 0.9590441 * 0.0000000 1.5080637 * 3 H 0.9590441 * 1.5080637 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 8.4 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 8.3 SECONDS, CPU UTILIZATION IS 101.08% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 566091 38 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.27 TOTAL CPU TIME = 8.7 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 8.6 SECONDS, CPU UTILIZATION IS 100.46% -------------------------- 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 -76.056981376 -76.056981376 0.000303325 0.000346113 2 1 0 -76.056982083 -0.000000707 0.000154585 0.000092822 3 2 0 -76.056982145 -0.000000062 0.000027177 0.000033361 4 3 0 -76.056982154 -0.000000009 0.000007083 0.000006023 5 4 0 -76.056982154 0.000000000 0.000003203 0.000002537 6 5 0 -76.056982155 0.000000000 0.000000708 0.000000457 7 6 0 -76.056982155 0.000000000 0.000000290 0.000000117 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.2 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0569821545 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.26 TOTAL CPU TIME = 8.9 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 9.0 SECONDS, CPU UTILIZATION IS 99.78% ---------------- ---------------------------------------------------- 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)= -76.0569821545 E(1)= 0.0 E(2)= -0.2616750213 E(MP2)= -76.3186571759 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.31 TOTAL CPU TIME = 9.2 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 9.3 SECONDS, CPU UTILIZATION IS 99.68% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 0.43 TOTAL CPU TIME = 9.7 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 9.6 SECONDS, CPU UTILIZATION IS 100.83% ..... DONE WITH MP2 2DM ..... STEP CPU TIME = 0.06 TOTAL CPU TIME = 9.7 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 9.6 SECONDS, CPU UTILIZATION IS 101.46% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 9.8 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 9.9 SECONDS, CPU UTILIZATION IS 98.39% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.65 TOTAL CPU TIME = 10.4 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 10.6 SECONDS, CPU UTILIZATION IS 98.58% NSERCH= 4 ENERGY= -76.3186572 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 0.0000000 0.0000000 -0.0002982 2 H 1.0 -0.0001910 0.0000000 0.0001491 3 H 1.0 0.0001910 0.0000000 0.0001491 MAXIMUM GRADIENT = 0.0002982 RMS GRADIENT = 0.0001514 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000025372 PREDICTED ENERGY CHANGE WAS -0.0000019667 RATIO= 1.290 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.002164 RADIUS OF STEP TAKEN= 0.00216 CURRENT TRUST RADIUS= 0.05000 1NSERCH= 5 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 0.0000000000 0.1308215743 H 1.0 0.7534238692 0.0000000000 -0.4627272872 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 0.0000000000 0.1308215743 H 1.0 -0.7534238692 0.0000000000 -0.4627272872 H 1.0 0.7534238692 0.0000000000 -0.4627272872 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ O H H 1 O 0.0000000 0.9591391 * 0.9591391 * 2 H 0.9591391 * 0.0000000 1.5068477 * 3 H 0.9591391 * 1.5068477 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 10.4 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 10.6 SECONDS, CPU UTILIZATION IS 98.58% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 566091 38 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.29 TOTAL CPU TIME = 10.7 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 10.9 SECONDS, CPU UTILIZATION IS 98.35% -------------------------- 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 -76.056962832 -76.056962832 0.000191704 0.000173243 2 1 0 -76.056963045 -0.000000213 0.000093537 0.000039371 3 2 0 -76.056963059 -0.000000014 0.000022646 0.000010345 4 3 0 -76.056963060 -0.000000001 0.000003144 0.000005851 5 4 0 -76.056963060 0.000000000 0.000001221 0.000001142 6 5 0 -76.056963060 0.000000000 0.000000293 0.000000254 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.2 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0569630604 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.22 TOTAL CPU TIME = 10.9 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 10.9 SECONDS, CPU UTILIZATION IS 100.37% ---------------- ---------------------------------------------------- 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)= -76.0569630604 E(1)= 0.0 E(2)= -0.2616946586 E(MP2)= -76.3186577190 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.30 TOTAL CPU TIME = 11.2 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 11.2 SECONDS, CPU UTILIZATION IS 100.18% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 0.43 TOTAL CPU TIME = 11.6 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 11.5 SECONDS, CPU UTILIZATION IS 101.13% ..... DONE WITH MP2 2DM ..... STEP CPU TIME = 0.05 TOTAL CPU TIME = 11.7 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 11.8 SECONDS, CPU UTILIZATION IS 98.82% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 11.7 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 11.8 SECONDS, CPU UTILIZATION IS 98.99% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.66 TOTAL CPU TIME = 12.4 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 12.5 SECONDS, CPU UTILIZATION IS 99.20% NSERCH= 5 ENERGY= -76.3186577 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 0.0000000 0.0000000 0.0000407 2 H 1.0 -0.0000830 0.0000000 -0.0000203 3 H 1.0 0.0000830 0.0000000 -0.0000203 MAXIMUM GRADIENT = 0.0000830 RMS GRADIENT = 0.0000425 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000005431 PREDICTED ENERGY CHANGE WAS -0.0000004805 RATIO= 1.130 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.000409 RADIUS OF STEP TAKEN= 0.00041 CURRENT TRUST RADIUS= 0.05000 1NSERCH= 6 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 0.0000000000 0.1308851785 H 1.0 0.7532810961 0.0000000000 -0.4627590892 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 0.0000000000 0.1308851785 H 1.0 -0.7532810961 0.0000000000 -0.4627590892 H 1.0 0.7532810961 0.0000000000 -0.4627590892 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ O H H 1 O 0.0000000 0.9590860 * 0.9590860 * 2 H 0.9590860 * 0.0000000 1.5065622 * 3 H 0.9590860 * 1.5065622 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 12.4 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 12.5 SECONDS, CPU UTILIZATION IS 99.28% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 566091 38 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.29 TOTAL CPU TIME = 12.7 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 12.8 SECONDS, CPU UTILIZATION IS 99.06% -------------------------- 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 -76.056965028 -76.056965028 0.000030744 0.000034991 2 1 0 -76.056965033 -0.000000005 0.000014488 0.000006173 3 2 0 -76.056965033 0.000000000 0.000002253 0.000002466 4 3 0 -76.056965033 0.000000000 0.000000707 0.000000408 5 4 0 -76.056965033 0.000000000 0.000000254 0.000000057 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.2 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0569650333 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.17 TOTAL CPU TIME = 12.9 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 12.8 SECONDS, CPU UTILIZATION IS 100.39% ---------------- ---------------------------------------------------- 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)= -76.0569650333 E(1)= 0.0 E(2)= -0.2616927064 E(MP2)= -76.3186577397 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.30 TOTAL CPU TIME = 13.2 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 13.1 SECONDS, CPU UTILIZATION IS 100.23% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 0.45 TOTAL CPU TIME = 13.6 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 13.8 SECONDS, CPU UTILIZATION IS 98.84% ..... DONE WITH MP2 2DM ..... STEP CPU TIME = 0.04 TOTAL CPU TIME = 13.6 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 13.8 SECONDS, CPU UTILIZATION IS 99.13% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 13.7 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 13.8 SECONDS, CPU UTILIZATION IS 99.27% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.66 TOTAL CPU TIME = 14.3 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 14.4 SECONDS, CPU UTILIZATION IS 99.44% NSERCH= 6 ENERGY= -76.3186577 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 0.0000000 0.0000000 0.0000129 2 H 1.0 -0.0000099 0.0000000 -0.0000065 3 H 1.0 0.0000099 0.0000000 -0.0000065 MAXIMUM GRADIENT = 0.0000129 RMS GRADIENT = 0.0000070 1 ***** EQUILIBRIUM GEOMETRY LOCATED ***** COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 0.0000000000 0.1308851785 H 1.0 0.7532810961 0.0000000000 -0.4627590892 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 0.0000000000 0.1308851785 H 1.0 -0.7532810961 0.0000000000 -0.4627590892 H 1.0 0.7532810961 0.0000000000 -0.4627590892 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ O H H 1 O 0.0000000 0.9590860 * 0.9590860 * 2 H 0.9590860 * 0.0000000 1.5065622 * 3 H 0.9590860 * 1.5065622 * 0.0000000 * ... LESS THAN 3.000 NUCLEAR ENERGY = 9.1792741707 ELECTRONIC ENERGY = -85.2362392040 TOTAL ENERGY = -76.3186577397 ------------------ MOLECULAR ORBITALS ------------------ 1 2 3 4 5 -20.5556 -1.3455 -0.7069 -0.5793 -0.5047 A1 A1 B1 A1 B2 1 O 1 S -0.975875 -0.008544 0.000000 0.002170 0.000000 2 O 1 S 0.000606 0.504119 0.000000 0.180393 0.000000 3 O 1 S -0.043501 0.132174 0.000000 0.053982 0.000000 4 O 1 S -0.001211 0.283564 0.000000 0.279491 0.000000 5 O 1 X 0.000000 0.000000 -0.282770 0.000000 0.000000 6 O 1 Y 0.000000 0.000000 0.000000 0.000000 -0.357145 7 O 1 Z 0.001901 -0.044758 0.000000 0.312211 0.000000 8 O 1 X 0.000000 0.000000 -0.340544 0.000000 0.000000 9 O 1 Y 0.000000 0.000000 0.000000 0.000000 -0.444363 10 O 1 Z -0.001499 -0.064163 0.000000 0.381540 0.000000 11 O 1 X 0.000000 0.000000 -0.160503 0.000000 0.000000 12 O 1 Y 0.000000 0.000000 0.000000 0.000000 -0.375518 13 O 1 Z -0.000149 -0.012470 0.000000 0.275270 0.000000 14 O 1 XX -0.000027 0.002705 0.000000 0.000016 0.000000 15 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0.000000 0.000000 -0.202371 0.074072 3 O 1 S -0.038492 0.000000 0.000000 -0.028804 -0.041159 4 O 1 S -1.540177 0.000000 0.000000 -0.760411 4.600451 5 O 1 X 0.000000 0.136326 0.105914 0.000000 0.000000 6 O 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 1 Z 0.079894 0.000000 0.000000 0.094886 0.246732 8 O 1 X 0.000000 0.201732 0.277575 0.000000 0.000000 9 O 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 1 Z 0.194586 0.000000 0.000000 0.162287 0.104229 11 O 1 X 0.000000 0.835371 1.239538 0.000000 0.000000 12 O 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 1 Z 0.461757 0.000000 0.000000 0.699436 -2.676138 14 O 1 XX 0.002551 0.000000 0.000000 0.019812 -0.011212 15 O 1 YY -0.001530 0.000000 0.000000 -0.014394 0.027695 16 O 1 ZZ -0.001021 0.000000 0.000000 -0.005418 -0.016483 17 O 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 1 XZ 0.000000 0.002933 0.027294 0.000000 0.000000 19 O 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 1 XX -0.038975 0.000000 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-0.001758 0.010673 -0.030351 0.017571 -0.012848 57 H 3 X -0.141357 0.133590 0.041887 0.197668 0.938770 58 H 3 Y 0.000000 0.000000 0.000000 0.000000 0.000000 59 H 3 Z 0.111091 -0.107833 0.020403 0.061156 -0.622429 60 H 3 XX 0.004961 -0.008022 -0.014726 0.002082 -0.045229 61 H 3 YY -0.009124 0.007510 0.010571 -0.014406 0.042502 62 H 3 ZZ 0.004163 0.000512 0.004155 0.012324 0.002727 63 H 3 XY 0.000000 0.000000 0.000000 0.000000 0.000000 64 H 3 XZ -0.017532 0.009418 0.029873 -0.009584 0.064395 65 H 3 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 11 12 13 14 15 0.7872 0.7955 0.8058 0.8629 0.9509 B2 A1 B1 A2 B2 1 O 1 S 0.000000 0.015228 0.000000 0.000000 0.000000 2 O 1 S 0.000000 0.114309 0.000000 0.000000 0.000000 3 O 1 S 0.000000 0.018921 0.000000 0.000000 0.000000 4 O 1 S 0.000000 0.640926 0.000000 0.000000 0.000000 5 O 1 X 0.000000 0.000000 -0.276824 0.000000 0.000000 6 O 1 Y -0.258672 0.000000 0.000000 0.000000 -0.023862 7 O 1 Z 0.000000 -0.054276 0.000000 0.000000 0.000000 8 O 1 X 0.000000 0.000000 0.019185 0.000000 0.000000 9 O 1 Y -0.772841 0.000000 0.000000 0.000000 -0.057310 10 O 1 Z 0.000000 -0.150991 0.000000 0.000000 0.000000 11 O 1 X 0.000000 0.000000 2.956975 0.000000 0.000000 12 O 1 Y 1.169911 0.000000 0.000000 0.000000 -1.137749 13 O 1 Z 0.000000 -1.303700 0.000000 0.000000 0.000000 14 O 1 XX 0.000000 0.026611 0.000000 0.000000 0.000000 15 O 1 YY 0.000000 0.010149 0.000000 0.000000 0.000000 16 O 1 ZZ 0.000000 -0.036760 0.000000 0.000000 0.000000 17 O 1 XY 0.000000 0.000000 0.000000 -0.027152 0.000000 18 O 1 XZ 0.000000 0.000000 0.025587 0.000000 0.000000 19 O 1 YZ 0.008693 0.000000 0.000000 0.000000 -0.024463 20 O 1 XX 0.000000 -0.128314 0.000000 0.000000 0.000000 21 O 1 YY 0.000000 -0.013229 0.000000 0.000000 0.000000 22 O 1 ZZ 0.000000 0.141542 0.000000 0.000000 0.000000 23 O 1 XY 0.000000 0.000000 0.000000 0.029253 0.000000 24 O 1 XZ 0.000000 0.000000 -0.459965 0.000000 0.000000 25 O 1 YZ -0.036226 0.000000 0.000000 0.000000 0.005735 26 O 1 XXX 0.000000 0.000000 -0.000193 0.000000 0.000000 27 O 1 YYY -0.006923 0.000000 0.000000 0.000000 0.018041 28 O 1 ZZZ 0.000000 -0.016297 0.000000 0.000000 0.000000 29 O 1 XXY 0.006042 0.000000 0.000000 0.000000 -0.017588 30 O 1 XXZ 0.000000 0.009198 0.000000 0.000000 0.000000 31 O 1 YYX 0.000000 0.000000 -0.029680 0.000000 0.000000 32 O 1 YYZ 0.000000 0.012667 0.000000 0.000000 0.000000 33 O 1 ZZX 0.000000 0.000000 0.029938 0.000000 0.000000 34 O 1 ZZY 0.003246 0.000000 0.000000 0.000000 -0.006616 35 O 1 XYZ 0.000000 0.000000 0.000000 -0.016242 0.000000 36 H 2 S 0.000000 0.008905 -0.030337 0.000000 0.000000 37 H 2 S 0.000000 -0.927193 1.648673 0.000000 0.000000 38 H 2 S 0.000000 0.251203 1.474338 0.000000 0.000000 39 H 2 X 0.000000 0.021304 0.042062 0.000000 0.000000 40 H 2 Y -0.012860 0.000000 0.000000 -0.060343 -0.072224 41 H 2 Z 0.000000 -0.037568 0.034300 0.000000 0.000000 42 H 2 X 0.000000 -0.532800 0.921270 0.000000 0.000000 43 H 2 Y 0.013515 0.000000 0.000000 0.848621 1.003598 44 H 2 Z 0.000000 0.680249 0.763320 0.000000 0.000000 45 H 2 XX 0.000000 -0.047458 0.050904 0.000000 0.000000 46 H 2 YY 0.000000 0.004597 -0.054035 0.000000 0.000000 47 H 2 ZZ 0.000000 0.042861 0.003131 0.000000 0.000000 48 H 2 XY -0.019438 0.000000 0.000000 0.012487 0.040399 49 H 2 XZ 0.000000 0.023837 0.091924 0.000000 0.000000 50 H 2 YZ -0.014196 0.000000 0.000000 0.025194 0.003651 51 H 3 S 0.000000 0.008905 0.030337 0.000000 0.000000 52 H 3 S 0.000000 -0.927193 -1.648673 0.000000 0.000000 53 H 3 S 0.000000 0.251203 -1.474338 0.000000 0.000000 54 H 3 X 0.000000 -0.021304 0.042062 0.000000 0.000000 55 H 3 Y -0.012860 0.000000 0.000000 0.060343 -0.072224 56 H 3 Z 0.000000 -0.037568 -0.034300 0.000000 0.000000 57 H 3 X 0.000000 0.532800 0.921270 0.000000 0.000000 58 H 3 Y 0.013515 0.000000 0.000000 -0.848621 1.003598 59 H 3 Z 0.000000 0.680249 -0.763320 0.000000 0.000000 60 H 3 XX 0.000000 -0.047458 -0.050904 0.000000 0.000000 61 H 3 YY 0.000000 0.004597 0.054035 0.000000 0.000000 62 H 3 ZZ 0.000000 0.042861 -0.003131 0.000000 0.000000 63 H 3 XY 0.019438 0.000000 0.000000 0.012487 -0.040399 64 H 3 XZ 0.000000 -0.023837 0.091924 0.000000 0.000000 65 H 3 YZ -0.014196 0.000000 0.000000 -0.025194 0.003651 ------------------------------------------------- SCF PROPERTIES...FOR THE UNPERTURBED WAVEFUNCTION ------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -123.0886969251 TWO ELECTRON ENERGY = 37.5907650148 NUCLEAR REPULSION ENERGY = 9.1792741707 ------------------ TOTAL ENERGY = -76.3186577397 ELECTRON-ELECTRON POTENTIAL ENERGY = 37.5907650148 NUCLEUS-ELECTRON POTENTIAL ENERGY = -199.0887918209 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 9.1792741707 ------------------ TOTAL POTENTIAL ENERGY = -152.3187526355 TOTAL KINETIC ENERGY = 76.0000948958 VIRIAL RATIO (V/T) = 2.0041916111 --------------------------------------- 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 1.999442 1.628340 1.218741 1.709526 1.925308 2 0.000279 0.185830 0.390630 0.145237 0.037346 3 0.000279 0.185830 0.390630 0.145237 0.037346 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 O 1 S 1.95079 1.56237 2 O 1 S 0.99866 0.52122 3 O 1 S 0.23020 0.35090 4 O 1 S 0.60110 0.24454 5 O 1 X 0.34287 0.27560 6 O 1 Y 0.50771 0.43634 7 O 1 Z 0.41093 0.34433 8 O 1 X 0.60476 0.31269 9 O 1 Y 0.83058 0.44751 10 O 1 Z 0.70507 0.38348 11 O 1 X 0.25800 0.26953 12 O 1 Y 0.58500 0.43076 13 O 1 Z 0.43524 0.37426 14 O 1 XX 0.00030 0.11748 15 O 1 YY 0.00037 0.12301 16 O 1 ZZ 0.00000 0.11763 17 O 1 XY 0.00221 0.00000 18 O 1 XZ 0.00023 0.00162 19 O 1 YZ 0.00000 0.00013 20 O 1 XX 0.00217 0.10925 21 O 1 YY 0.00199 0.11022 22 O 1 ZZ 0.00000 0.11372 23 O 1 XY 0.01062 0.00000 24 O 1 XZ 0.00166 0.01639 25 O 1 YZ 0.00000 0.00010 26 O 1 XXX 0.00025 0.16509 27 O 1 YYY 0.00049 0.23691 28 O 1 ZZZ 0.00002 0.19327 29 O 1 XXY 0.00001 0.10004 30 O 1 XXZ 0.00002 0.11311 31 O 1 YYX 0.00000 0.06733 32 O 1 YYZ 0.00011 0.08742 33 O 1 ZZX 0.00000 0.09426 34 O 1 ZZY 0.00000 0.10308 35 O 1 XYZ 0.00000 0.00000 36 H 2 S 0.25354 0.20407 37 H 2 S 0.37675 0.21403 38 H 2 S 0.04060 0.08622 39 H 2 X 0.00877 0.01683 40 H 2 Y 0.00423 0.00934 41 H 2 Z 0.00692 0.01459 42 H 2 X 0.01018 0.06242 43 H 2 Y 0.03013 0.08961 44 H 2 Z 0.02115 0.08457 45 H 2 XX 0.00130 0.10666 46 H 2 YY 0.00092 0.06419 47 H 2 ZZ 0.00196 0.09421 48 H 2 XY 0.00185 0.01496 49 H 2 XZ 0.00103 0.01786 50 H 2 YZ 0.00000 0.00865 51 H 3 S 0.25354 0.20407 52 H 3 S 0.37675 0.21403 53 H 3 S 0.04060 0.08622 54 H 3 X 0.00877 0.01683 55 H 3 Y 0.00423 0.00934 56 H 3 Z 0.00692 0.01459 57 H 3 X 0.01018 0.06242 58 H 3 Y 0.03013 0.08961 59 H 3 Z 0.02115 0.08457 60 H 3 XX 0.00130 0.10666 61 H 3 YY 0.00092 0.06419 62 H 3 ZZ 0.00196 0.09421 63 H 3 XY 0.00185 0.01496 64 H 3 XZ 0.00103 0.01786 65 H 3 YZ 0.00000 0.00865 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 1 7.7808956 2 0.3502308 0.4507033 3 0.3502308 -0.0416126 0.4507033 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 O 8.481357 -0.481357 7.823600 0.176400 2 H 0.759321 0.240679 1.088200 -0.088200 3 H 0.759321 0.240679 1.088200 -0.088200 S,P,D,F,G SHELL MULLIKEN POPULATIONS ATOM S P D F G TOTAL 1 O 3.78075 4.68016 0.01955 0.00090 0.00000 8.481357 2 H 0.67089 0.08137 0.00706 0.00000 0.00000 0.759321 3 H 0.67089 0.08137 0.00706 0.00000 0.00000 0.759321 ------------------------------- 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 0.959 0.995 1 3 0.959 0.995 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 O 1.990 1.990 0.000 2 H 1.008 1.008 0.000 3 H 1.008 1.008 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.121788 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 0.000000 -2.042321 2.042321 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 14.3 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 14.4 SECONDS, CPU UTILIZATION IS 99.58% ----------------------------------------------- MP2 PROPERTIES...FOR THE 1ST ORDER WAVEFUNCTION ----------------------------------------------- MP2 NATURAL ORBITAL OCCUPATION NUMBERS ARE 2.0000 1.9840 1.9674 1.9648 1.9641 0.0246 0.0226 0.0195 0.0114 0.0064 0.0064 0.0062 0.0055 0.0055 0.0011 0.0010 0.0008 0.0008 0.0008 0.0007 0.0006 0.0006 0.0006 0.0004 0.0004 0.0004 0.0004 0.0004 0.0003 0.0003 0.0002 0.0002 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 THERE ARE 9.8804 ELECTRONS IN PRINCIPAL MP2 NATURAL ORBITALS. THERE ARE 0.1196 ELECTRONS IN SECONDARY MP2 NATURAL ORBITALS. THE MP2 NATURAL ORBITALS HAVE BEEN PUNCHED. ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -122.8814232550 TWO ELECTRON ENERGY = 37.3834913446 NUCLEAR REPULSION ENERGY = 9.1792741707 ------------------ TOTAL ENERGY = -76.3186577397 ELECTRON-ELECTRON POTENTIAL ENERGY = 37.3834913446 NUCLEUS-ELECTRON POTENTIAL ENERGY = -199.2228748576 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 9.1792741707 ------------------ TOTAL POTENTIAL ENERGY = -152.6601093423 TOTAL KINETIC ENERGY = 76.3414516026 VIRIAL RATIO (V/T) = 1.9997014222 --------------------------------------- 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 1.999442 1.628340 1.218741 1.709526 1.925308 2 0.000279 0.185830 0.390630 0.145237 0.037346 3 0.000279 0.185830 0.390630 0.145237 0.037346 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 O 1 S 1.95030 1.56236 2 O 1 S 0.98771 0.51894 3 O 1 S 0.23895 0.35363 4 O 1 S 0.59870 0.24404 5 O 1 X 0.36147 0.29163 6 O 1 Y 0.51022 0.43662 7 O 1 Z 0.42088 0.35210 8 O 1 X 0.59650 0.30755 9 O 1 Y 0.78757 0.43285 10 O 1 Z 0.67920 0.37198 11 O 1 X 0.24773 0.26365 12 O 1 Y 0.60229 0.44265 13 O 1 Z 0.44196 0.37622 14 O 1 XX 0.00186 0.11869 15 O 1 YY 0.00195 0.12391 16 O 1 ZZ 0.00163 0.11863 17 O 1 XY 0.00349 0.00170 18 O 1 XZ 0.00188 0.00299 19 O 1 YZ 0.00000 0.00188 20 O 1 XX 0.00565 0.11066 21 O 1 YY 0.00538 0.11145 22 O 1 ZZ 0.00371 0.11422 23 O 1 XY 0.01235 0.00314 24 O 1 XZ 0.00551 0.01935 25 O 1 YZ 0.00000 0.00334 26 O 1 XXX 0.00060 0.16229 27 O 1 YYY 0.00084 0.22751 28 O 1 ZZZ 0.00038 0.18683 29 O 1 XXY 0.00037 0.09682 30 O 1 XXZ 0.00038 0.10988 31 O 1 YYX 0.00036 0.06640 32 O 1 YYZ 0.00045 0.08465 33 O 1 ZZX 0.00000 0.09251 34 O 1 ZZY 0.00000 0.09965 35 O 1 XYZ 0.00000 0.00036 36 H 2 S 0.25342 0.20253 37 H 2 S 0.36728 0.21226 38 H 2 S 0.04639 0.08837 39 H 2 X 0.00848 0.01699 40 H 2 Y 0.00464 0.01020 41 H 2 Z 0.00694 0.01531 42 H 2 X 0.00915 0.06286 43 H 2 Y 0.03655 0.09478 44 H 2 Z 0.02507 0.08813 45 H 2 XX 0.00134 0.10529 46 H 2 YY 0.00094 0.06317 47 H 2 ZZ 0.00197 0.09291 48 H 2 XY 0.00168 0.01455 49 H 2 XZ 0.00102 0.01870 50 H 2 YZ 0.00000 0.00839 51 H 3 S 0.25342 0.20253 52 H 3 S 0.36728 0.21226 53 H 3 S 0.04639 0.08837 54 H 3 X 0.00848 0.01699 55 H 3 Y 0.00464 0.01020 56 H 3 Z 0.00694 0.01531 57 H 3 X 0.00915 0.06286 58 H 3 Y 0.03655 0.09478 59 H 3 Z 0.02507 0.08813 60 H 3 XX 0.00134 0.10529 61 H 3 YY 0.00094 0.06317 62 H 3 ZZ 0.00197 0.09291 63 H 3 XY 0.00168 0.01455 64 H 3 XZ 0.00102 0.01870 65 H 3 YZ 0.00000 0.00839 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 1 7.8047339 2 0.3327612 0.4745265 3 0.3327612 -0.0424158 0.4745265 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 O 8.470256 -0.470256 7.811077 0.188923 2 H 0.764872 0.235128 1.094462 -0.094462 3 H 0.764872 0.235128 1.094462 -0.094462 S,P,D,F,G SHELL MULLIKEN POPULATIONS ATOM S P D F G TOTAL 1 O 3.77565 4.64782 0.04341 0.00337 0.00000 8.470256 2 H 0.66709 0.09083 0.00695 0.00000 0.00000 0.764872 3 H 0.66709 0.09083 0.00695 0.00000 0.00000 0.764872 ------------------------------- 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 0.959 0.959 1 3 0.959 0.959 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 O 2.276 1.919 0.357 2 H 1.032 0.974 0.058 3 H 1.032 0.974 0.058 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.121788 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 0.000000 -1.935601 1.935601 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 14.4 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 14.4 SECONDS, CPU UTILIZATION IS 99.72% $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -76.3186577397 0.000000000E+00 0.000000000E+00 1.293870053E-05-9.899169937E-06 0.000000000E+00 -6.469350236E-06 9.899169937E-06 0.000000000E+00-6.469350236E-06 0.000000000E+00 1.422653355E-16-1.935601146E+00 ......END OF GEOMETRY SEARCH...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 14.4 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 14.4 SECONDS, CPU UTILIZATION IS 99.72% 1021267 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Tue Jan 31 15:31:56 2006 DDI: 920 bytes (0.0 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 13.355468 + 1.019531 = 14.374999 ---------------------------------------- ddikick.x: exited gracefully. ----- accounting info ----- Tue Jan 31 15:31:59 JST 2006 Files used on the master node were: -rw-r--r-- 1 user chem 1983 Jan 31 15:31 /work/user/scr/f1_gms0.F05 -rw-r--r-- 1 user chem 6840456 Jan 31 15:31 /work/user/scr/f1_gms0.F08 -rw-r--r-- 1 user chem 160548 Jan 31 15:31 /work/user/scr/f1_gms0.F09 -rw-r--r-- 1 user chem 818400 Jan 31 15:31 /work/user/scr/f1_gms0.F10 -rw-r--r-- 1 user chem 2657380 Jan 31 15:31 /work/user/scr/f1_gms0.F16 -rw-r--r-- 1 user chem 281674 Jan 31 15:28 /work/user/scr/f1_gms0.dat 0.046u 0.060s 0:17.51 0.5% 0+0k 0+0io 5308pf+0w