----- GAMESS execution script ----- This job is running on host under operating system Linux at Tue Jan 31 15:33:44 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_gms1 ****************************************************** * 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 15:33:44 2006 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD> $CONTRL MAXIT=100 SCFTYP=RHF RUNTYP=HESSIAN 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> $DATA INPUT CARD> H2O: MP2/cc-pVTZ (FREQUENCY) INPUT CARD>CNV 2 INPUT CARD> INPUT CARD> O 8.0 0.0000000000 0.0000000000 0.1308851785 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 0.7532810961 0.0000000000 -0.4627590892 INPUT CARD> S 3 INPUT CARD> 1 33.87000000 0.00606800 ..... DONE SETTING UP THE RUN ..... 30000000 WORDS OF MEMORY AVAILABLE RUN TITLE --------- H2O: MP2/cc-pVTZ (FREQUENCY) 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 0.2473371232 H 1.0 -1.4234948634 0.0000000000 -0.8744878769 H 1.0 1.4234948634 0.0000000000 -0.8744878769 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 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 9.1792741705 $CONTRL OPTIONS --------------- SCFTYP=RHF RUNTYP=HESSIAN 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% --------------------------------- HESSIAN MATRIX CONTROL PARAMETERS --------------------------------- METHOD=SEMINUM NVIB = 1 VIBSIZ= 0.01000 RDHESS= F PURIFY= F PRTIFC= F VIBANL= T DECOMP= F PROJCT= F SCLFAC= 1.00000 PRTSCN= F NPRT = 0 PULCOR= F NPUN = 0 REDOVB= T THERMOCHEMISTRY WILL BE PRINTED FOR 1 TEMPERATURES: 298.15000 1 ATOM 0 ------------------- COORD 0 NUCLEAR COORDINATES ------------------- VIB 0 ATOM X Y Z 1 O 0.000000 0.000000 0.247337 2 H -1.423495 0.000000 -0.874488 3 H 1.423495 0.000000 -0.874488 ******************** 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 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 = 0.04 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 = 9.1792741705 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 -75.774178759 -75.774178759 0.174833785 0.000000000 ---------------START SECOND ORDER SCF--------------- 2 1 0 -76.042451501 -0.268272742 0.038098128 0.038753618 3 2 0 -76.055705459 -0.013253958 0.018644360 0.010938190 4 3 0 -76.056928601 -0.001223142 0.002642980 0.001938975 5 4 0 -76.056958712 -0.000030111 0.000919964 0.000996364 6 5 0 -76.056964815 -0.000006103 0.000147991 0.000159150 7 6 0 -76.056965027 -0.000000212 0.000033740 0.000022348 8 7 0 -76.056965033 -0.000000006 0.000012697 0.000007480 9 8 0 -76.056965033 -0.000000001 0.000002352 0.000001394 10 9 0 -76.056965033 0.000000000 0.000000998 0.000000426 11 10 0 -76.056965033 0.000000000 0.000000137 0.000000085 ----------------- 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 -76.0569650333 AFTER 11 ITERATIONS ------------ EIGENVECTORS ------------ 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 O 1 YY -0.000051 -0.003813 0.000000 0.005624 0.000000 16 O 1 ZZ 0.000024 0.001108 0.000000 -0.005641 0.000000 17 O 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 1 XZ 0.000000 0.000000 -0.013134 0.000000 0.000000 19 O 1 YZ 0.000000 0.000000 0.000000 0.000000 -0.005246 20 O 1 XX -0.000332 0.004944 0.000000 0.004194 0.000000 21 O 1 YY 0.000515 -0.008042 0.000000 0.014104 0.000000 22 O 1 ZZ -0.000184 0.003097 0.000000 -0.018298 0.000000 23 O 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000 24 O 1 XZ 0.000000 0.000000 -0.022646 0.000000 0.000000 25 O 1 YZ 0.000000 0.000000 0.000000 0.000000 -0.018128 26 O 1 XXX 0.000000 0.000000 0.002432 0.000000 0.000000 27 O 1 YYY 0.000000 0.000000 0.000000 0.000000 -0.004138 28 O 1 ZZZ -0.000005 0.000822 0.000000 0.000778 0.000000 29 O 1 XXY 0.000000 0.000000 0.000000 0.000000 0.003771 30 O 1 XXZ 0.000088 -0.003019 0.000000 0.002166 0.000000 31 O 1 YYX 0.000000 0.000000 -0.003576 0.000000 0.000000 32 O 1 YYZ -0.000081 0.001916 0.000000 -0.003210 0.000000 33 O 1 ZZX 0.000000 0.000000 0.000314 0.000000 0.000000 34 O 1 ZZY 0.000000 0.000000 0.000000 0.000000 0.001781 35 O 1 XYZ 0.000000 0.000000 0.000000 0.000000 0.000000 36 H 2 S 0.000505 0.089208 -0.141570 -0.086608 0.000000 37 H 2 S 0.000999 0.073080 -0.219681 -0.140439 0.000000 38 H 2 S -0.000253 0.006245 -0.062257 -0.026247 0.000000 39 H 2 X 0.000239 0.010429 -0.009258 -0.009552 0.000000 40 H 2 Y 0.000000 0.000000 0.000000 0.000000 0.010020 41 H 2 Z 0.000129 0.007500 -0.012892 0.000548 0.000000 42 H 2 X 0.000445 0.009850 -0.019219 -0.021663 0.000000 43 H 2 Y 0.000000 0.000000 0.000000 0.000000 0.031274 44 H 2 Z 0.000307 0.005078 -0.024059 0.011984 0.000000 45 H 2 XX 0.000020 0.001199 -0.001610 -0.003939 0.000000 46 H 2 YY 0.000040 -0.001173 0.003712 0.001769 0.000000 47 H 2 ZZ -0.000060 -0.000026 -0.002102 0.002170 0.000000 48 H 2 XY 0.000000 0.000000 0.000000 0.000000 0.004135 49 H 2 XZ -0.000119 0.001961 -0.005730 -0.000794 0.000000 50 H 2 YZ 0.000000 0.000000 0.000000 0.000000 0.002889 51 H 3 S 0.000505 0.089208 0.141570 -0.086608 0.000000 52 H 3 S 0.000999 0.073080 0.219681 -0.140439 0.000000 53 H 3 S -0.000253 0.006245 0.062257 -0.026247 0.000000 54 H 3 X -0.000239 -0.010429 -0.009258 0.009552 0.000000 55 H 3 Y 0.000000 0.000000 0.000000 0.000000 0.010020 56 H 3 Z 0.000129 0.007500 0.012892 0.000548 0.000000 57 H 3 X -0.000445 -0.009850 -0.019219 0.021663 0.000000 58 H 3 Y 0.000000 0.000000 0.000000 0.000000 0.031274 59 H 3 Z 0.000307 0.005078 0.024059 0.011984 0.000000 60 H 3 XX 0.000020 0.001199 0.001610 -0.003939 0.000000 61 H 3 YY 0.000040 -0.001173 -0.003712 0.001769 0.000000 62 H 3 ZZ -0.000060 -0.000026 0.002102 0.002170 0.000000 63 H 3 XY 0.000000 0.000000 0.000000 0.000000 -0.004135 64 H 3 XZ 0.000119 -0.001961 -0.005730 0.000794 0.000000 65 H 3 YZ 0.000000 0.000000 0.000000 0.000000 0.002889 6 7 8 9 10 0.1419 0.2041 0.5418 0.6048 0.6679 A1 B1 B1 A1 A1 1 O 1 S -0.029989 0.000000 0.000000 -0.024079 0.033806 2 O 1 S 0.102551 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 -0.760410 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 0.000000 -0.034559 0.193219 21 O 1 YY -0.048557 0.000000 0.000000 0.027463 -0.284705 22 O 1 ZZ 0.009582 0.000000 0.000000 0.007096 0.091486 23 O 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000 24 O 1 XZ 0.000000 -0.059752 -0.140159 0.000000 0.000000 25 O 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 26 O 1 XXX 0.000000 0.001596 0.002912 0.000000 0.000000 27 O 1 YYY 0.000000 0.000000 0.000000 0.000000 0.000000 28 O 1 ZZZ 0.004136 0.000000 0.000000 -0.009136 0.010805 29 O 1 XXY 0.000000 0.000000 0.000000 0.000000 0.000000 30 O 1 XXZ -0.010150 0.000000 0.000000 0.021015 -0.034103 31 O 1 YYX 0.000000 -0.003142 -0.020701 0.000000 0.000000 32 O 1 YYZ 0.004601 0.000000 0.000000 -0.008758 0.019606 33 O 1 ZZX 0.000000 0.001002 0.016794 0.000000 0.000000 34 O 1 ZZY 0.000000 0.000000 0.000000 0.000000 0.000000 35 O 1 XYZ 0.000000 0.000000 0.000000 0.000000 0.000000 36 H 2 S -0.027073 0.017554 0.099392 0.079979 0.033649 37 H 2 S -0.278434 0.135396 1.548807 1.455628 -2.288066 38 H 2 S -0.919544 1.769551 -0.597309 -0.583941 -0.468778 39 H 2 X 0.005765 -0.011935 0.047266 0.031052 -0.023497 40 H 2 Y 0.000000 0.000000 0.000000 0.000000 0.000000 41 H 2 Z 0.001758 -0.010673 0.030351 0.017571 -0.012848 42 H 2 X -0.141357 0.133590 0.041887 -0.197668 -0.938770 43 H 2 Y 0.000000 0.000000 0.000000 0.000000 0.000000 44 H 2 Z -0.111091 0.107833 -0.020403 0.061156 -0.622429 45 H 2 XX -0.004961 0.008022 0.014726 0.002082 -0.045229 46 H 2 YY 0.009124 -0.007510 -0.010571 -0.014406 0.042502 47 H 2 ZZ -0.004163 -0.000512 -0.004155 0.012324 0.002727 48 H 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000 49 H 2 XZ -0.017532 0.009418 0.029873 0.009584 -0.064395 50 H 2 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 51 H 3 S -0.027073 -0.017554 -0.099392 0.079979 0.033649 52 H 3 S -0.278434 -0.135396 -1.548807 1.455628 -2.288066 53 H 3 S -0.919544 -1.769551 0.597309 -0.583941 -0.468778 54 H 3 X -0.005765 -0.011935 0.047266 -0.031052 0.023497 55 H 3 Y 0.000000 0.000000 0.000000 0.000000 0.000000 56 H 3 Z 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 -0.640927 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 0.128313 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 16 17 18 19 20 1.1343 1.1989 1.5229 1.5657 2.0407 A1 B1 B1 A1 B2 1 O 1 S -0.263099 0.000000 0.000000 0.322105 0.000000 2 O 1 S -0.846496 0.000000 0.000000 0.919907 0.000000 3 O 1 S -0.264888 0.000000 0.000000 0.253349 0.000000 4 O 1 S 7.013155 0.000000 0.000000 1.920997 0.000000 5 O 1 X 0.000000 0.026624 0.196426 0.000000 0.000000 6 O 1 Y 0.000000 0.000000 0.000000 0.000000 0.006932 7 O 1 Z -0.051744 0.000000 0.000000 -0.183374 0.000000 8 O 1 X 0.000000 0.167203 1.223674 0.000000 0.000000 9 O 1 Y 0.000000 0.000000 0.000000 0.000000 -0.049786 10 O 1 Z -1.055090 0.000000 0.000000 -0.621748 0.000000 11 O 1 X 0.000000 1.620373 0.840883 0.000000 0.000000 12 O 1 Y 0.000000 0.000000 0.000000 0.000000 -0.710837 13 O 1 Z -1.709129 0.000000 0.000000 -0.282724 0.000000 14 O 1 XX -0.009903 0.000000 0.000000 -0.009650 0.000000 15 O 1 YY 0.009220 0.000000 0.000000 0.007536 0.000000 16 O 1 ZZ 0.000683 0.000000 0.000000 0.002114 0.000000 17 O 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 1 XZ 0.000000 0.003235 -0.000223 0.000000 0.000000 19 O 1 YZ 0.000000 0.000000 0.000000 0.000000 -0.014478 20 O 1 XX 0.263704 0.000000 0.000000 -0.222452 0.000000 21 O 1 YY -0.230334 0.000000 0.000000 0.217738 0.000000 22 O 1 ZZ -0.033369 0.000000 0.000000 0.004714 0.000000 23 O 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000 24 O 1 XZ 0.000000 -0.069466 0.060708 0.000000 0.000000 25 O 1 YZ 0.000000 0.000000 0.000000 0.000000 1.173267 26 O 1 XXX 0.000000 0.012163 0.001098 0.000000 0.000000 27 O 1 YYY 0.000000 0.000000 0.000000 0.000000 0.010509 28 O 1 ZZZ 0.040830 0.000000 0.000000 -0.024378 0.000000 29 O 1 XXY 0.000000 0.000000 0.000000 0.000000 0.001061 30 O 1 XXZ -0.094653 0.000000 0.000000 0.062155 0.000000 31 O 1 YYX 0.000000 -0.011194 0.005525 0.000000 0.000000 32 O 1 YYZ 0.039874 0.000000 0.000000 -0.029449 0.000000 33 O 1 ZZX 0.000000 -0.005125 -0.006998 0.000000 0.000000 34 O 1 ZZY 0.000000 0.000000 0.000000 0.000000 -0.015160 35 O 1 XYZ 0.000000 0.000000 0.000000 0.000000 0.000000 36 H 2 S 0.027437 -0.009140 0.136531 -0.109560 0.000000 37 H 2 S -2.919517 0.880502 1.415753 -0.909897 0.000000 38 H 2 S -0.609471 0.063835 0.759002 -0.281693 0.000000 39 H 2 X -0.077289 0.069669 -0.072207 0.129654 0.000000 40 H 2 Y 0.000000 0.000000 0.000000 0.000000 -0.041155 41 H 2 Z -0.078809 -0.059045 -0.056625 0.101494 0.000000 42 H 2 X -1.143896 -0.640683 1.464786 -1.043988 0.000000 43 H 2 Y 0.000000 0.000000 0.000000 0.000000 0.676304 44 H 2 Z -0.746066 1.047377 1.069552 -0.826303 0.000000 45 H 2 XX -0.064621 -0.005020 0.050147 0.008356 0.000000 46 H 2 YY 0.105799 -0.007746 -0.042559 -0.006492 0.000000 47 H 2 ZZ -0.041178 0.012767 -0.007588 -0.001865 0.000000 48 H 2 XY 0.000000 0.000000 0.000000 0.000000 -0.023190 49 H 2 XZ -0.153564 0.011129 0.085147 0.037189 0.000000 50 H 2 YZ 0.000000 0.000000 0.000000 0.000000 0.071980 51 H 3 S 0.027437 0.009140 -0.136531 -0.109560 0.000000 52 H 3 S -2.919517 -0.880502 -1.415753 -0.909897 0.000000 53 H 3 S -0.609471 -0.063835 -0.759002 -0.281693 0.000000 54 H 3 X 0.077289 0.069669 -0.072207 -0.129654 0.000000 55 H 3 Y 0.000000 0.000000 0.000000 0.000000 -0.041155 56 H 3 Z -0.078809 0.059045 0.056625 0.101494 0.000000 57 H 3 X 1.143896 -0.640683 1.464786 1.043988 0.000000 58 H 3 Y 0.000000 0.000000 0.000000 0.000000 0.676304 59 H 3 Z -0.746066 -1.047377 -1.069552 -0.826303 0.000000 60 H 3 XX -0.064621 0.005020 -0.050147 0.008356 0.000000 61 H 3 YY 0.105799 0.007746 0.042559 -0.006492 0.000000 62 H 3 ZZ -0.041178 -0.012767 0.007588 -0.001865 0.000000 63 H 3 XY 0.000000 0.000000 0.000000 0.000000 0.023190 64 H 3 XZ 0.153564 0.011129 0.085147 -0.037189 0.000000 65 H 3 YZ 0.000000 0.000000 0.000000 0.000000 0.071980 21 22 23 24 25 2.0543 2.0631 2.1726 2.2334 2.5843 B1 A2 A1 A1 A1 1 O 1 S 0.000000 0.000000 0.182355 0.137060 -0.210859 2 O 1 S 0.000000 0.000000 0.433187 0.302340 -0.404732 3 O 1 S 0.000000 0.000000 0.057458 -0.034815 -0.016398 4 O 1 S 0.000000 0.000000 2.569623 6.819222 -0.300581 5 O 1 X 0.019543 0.000000 0.000000 0.000000 0.000000 6 O 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 1 Z 0.000000 0.000000 -0.059699 -0.115383 -0.209796 8 O 1 X 1.868438 0.000000 0.000000 0.000000 0.000000 9 O 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 1 Z 0.000000 0.000000 -0.431196 -0.943896 0.320584 11 O 1 X 2.769185 0.000000 0.000000 0.000000 0.000000 12 O 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 1 Z 0.000000 0.000000 -0.338321 -2.742801 0.254012 14 O 1 XX 0.000000 0.000000 -0.007539 -0.000843 -0.021789 15 O 1 YY 0.000000 0.000000 -0.001452 0.002872 0.016841 16 O 1 ZZ 0.000000 0.000000 0.008991 -0.002029 0.004948 17 O 1 XY 0.000000 -0.014966 0.000000 0.000000 0.000000 18 O 1 XZ -0.014028 0.000000 0.000000 0.000000 0.000000 19 O 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 1 XX 0.000000 0.000000 1.315866 0.520291 0.473843 21 O 1 YY 0.000000 0.000000 -0.306213 -1.433584 -0.267028 22 O 1 ZZ 0.000000 0.000000 -1.009653 0.913293 -0.206816 23 O 1 XY 0.000000 1.237008 0.000000 0.000000 0.000000 24 O 1 XZ -1.741030 0.000000 0.000000 0.000000 0.000000 25 O 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 26 O 1 XXX -0.004990 0.000000 0.000000 0.000000 0.000000 27 O 1 YYY 0.000000 0.000000 0.000000 0.000000 0.000000 28 O 1 ZZZ 0.000000 0.000000 0.044016 0.023510 -0.048989 29 O 1 XXY 0.000000 0.000000 0.000000 0.000000 0.000000 30 O 1 XXZ 0.000000 0.000000 -0.081007 -0.086386 0.131965 31 O 1 YYX -0.124412 0.000000 0.000000 0.000000 0.000000 32 O 1 YYZ 0.000000 0.000000 0.021953 0.054845 -0.066239 33 O 1 ZZX 0.131107 0.000000 0.000000 0.000000 0.000000 34 O 1 ZZY 0.000000 0.000000 0.000000 0.000000 0.000000 35 O 1 XYZ 0.000000 -0.020954 0.000000 0.000000 0.000000 36 H 2 S -0.416260 0.000000 0.233059 0.234918 -0.933093 37 H 2 S 4.552132 0.000000 -1.781062 -4.230734 1.295113 38 H 2 S 0.250049 0.000000 -0.025252 -0.144754 -0.353813 39 H 2 X 0.161181 0.000000 -0.100204 -0.057717 0.113635 40 H 2 Y 0.000000 -0.056037 0.000000 0.000000 0.000000 41 H 2 Z 0.170337 0.000000 0.045442 -0.061649 0.088738 42 H 2 X 1.777578 0.000000 -0.271321 -1.534171 0.170436 43 H 2 Y 0.000000 0.611423 0.000000 0.000000 0.000000 44 H 2 Z 1.283197 0.000000 -1.027855 -0.738839 -0.026712 45 H 2 XX 0.133767 0.000000 0.019182 -0.064627 0.112937 46 H 2 YY -0.131245 0.000000 0.031163 0.051429 -0.146902 47 H 2 ZZ -0.002523 0.000000 -0.050345 0.013198 0.033965 48 H 2 XY 0.000000 0.057698 0.000000 0.000000 0.000000 49 H 2 XZ 0.268612 0.000000 -0.059356 -0.117082 -0.082698 50 H 2 YZ 0.000000 -0.012191 0.000000 0.000000 0.000000 51 H 3 S 0.416260 0.000000 0.233059 0.234918 -0.933093 52 H 3 S -4.552132 0.000000 -1.781062 -4.230734 1.295113 53 H 3 S -0.250049 0.000000 -0.025252 -0.144754 -0.353813 54 H 3 X 0.161181 0.000000 0.100204 0.057717 -0.113635 55 H 3 Y 0.000000 0.056037 0.000000 0.000000 0.000000 56 H 3 Z -0.170337 0.000000 0.045442 -0.061649 0.088738 57 H 3 X 1.777578 0.000000 0.271321 1.534171 -0.170436 58 H 3 Y 0.000000 -0.611423 0.000000 0.000000 0.000000 59 H 3 Z -1.283197 0.000000 -1.027855 -0.738839 -0.026712 60 H 3 XX -0.133767 0.000000 0.019182 -0.064627 0.112937 61 H 3 YY 0.131245 0.000000 0.031163 0.051429 -0.146902 62 H 3 ZZ 0.002523 0.000000 -0.050345 0.013198 0.033965 63 H 3 XY 0.000000 0.057698 0.000000 0.000000 0.000000 64 H 3 XZ 0.268612 0.000000 0.059356 0.117082 0.082698 65 H 3 YZ 0.000000 0.012191 0.000000 0.000000 0.000000 26 27 28 29 30 2.9652 3.3464 3.4853 3.5889 3.6600 B1 B2 A1 A2 B1 1 O 1 S 0.000000 0.000000 0.020133 0.000000 0.000000 2 O 1 S 0.000000 0.000000 0.048109 0.000000 0.000000 3 O 1 S 0.000000 0.000000 -0.009366 0.000000 0.000000 4 O 1 S 0.000000 0.000000 1.011171 0.000000 0.000000 5 O 1 X 0.319850 0.000000 0.000000 0.000000 0.004496 6 O 1 Y 0.000000 -0.085176 0.000000 0.000000 0.000000 7 O 1 Z 0.000000 0.000000 0.070693 0.000000 0.000000 8 O 1 X -0.424744 0.000000 0.000000 0.000000 -0.096445 9 O 1 Y 0.000000 0.056541 0.000000 0.000000 0.000000 10 O 1 Z 0.000000 0.000000 -0.024540 0.000000 0.000000 11 O 1 X 0.560050 0.000000 0.000000 0.000000 -0.106872 12 O 1 Y 0.000000 0.137002 0.000000 0.000000 0.000000 13 O 1 Z 0.000000 0.000000 -0.339864 0.000000 0.000000 14 O 1 XX 0.000000 0.000000 -0.041436 0.000000 0.000000 15 O 1 YY 0.000000 0.000000 0.005461 0.000000 0.000000 16 O 1 ZZ 0.000000 0.000000 0.035975 0.000000 0.000000 17 O 1 XY 0.000000 0.000000 0.000000 -0.047889 0.000000 18 O 1 XZ 0.000799 0.000000 0.000000 0.000000 0.059668 19 O 1 YZ 0.000000 -0.018900 0.000000 0.000000 0.000000 20 O 1 XX 0.000000 0.000000 0.134510 0.000000 0.000000 21 O 1 YY 0.000000 0.000000 0.288628 0.000000 0.000000 22 O 1 ZZ 0.000000 0.000000 -0.423138 0.000000 0.000000 23 O 1 XY 0.000000 0.000000 0.000000 -0.095701 0.000000 24 O 1 XZ -0.693864 0.000000 0.000000 0.000000 0.358837 25 O 1 YZ 0.000000 -0.351144 0.000000 0.000000 0.000000 26 O 1 XXX -0.025357 0.000000 0.000000 0.000000 -0.018006 27 O 1 YYY 0.000000 -0.011083 0.000000 0.000000 0.000000 28 O 1 ZZZ 0.000000 0.000000 -0.037260 0.000000 0.000000 29 O 1 XXY 0.000000 0.111443 0.000000 0.000000 0.000000 30 O 1 XXZ 0.000000 0.000000 -0.053157 0.000000 0.000000 31 O 1 YYX 0.128702 0.000000 0.000000 0.000000 0.045360 32 O 1 YYZ 0.000000 0.000000 0.103146 0.000000 0.000000 33 O 1 ZZX -0.094682 0.000000 0.000000 0.000000 -0.021202 34 O 1 ZZY 0.000000 -0.096574 0.000000 0.000000 0.000000 35 O 1 XYZ 0.000000 0.000000 0.000000 0.115681 0.000000 36 H 2 S 0.855491 0.000000 0.315865 0.000000 -0.324214 37 H 2 S -0.601803 0.000000 -0.856932 0.000000 0.021875 38 H 2 S 0.581409 0.000000 0.049262 0.000000 -0.218324 39 H 2 X -0.156345 0.000000 -0.067608 0.000000 0.255976 40 H 2 Y 0.000000 0.199560 0.000000 0.468960 0.000000 41 H 2 Z -0.095173 0.000000 -0.083439 0.000000 0.036021 42 H 2 X 0.072335 0.000000 -0.142790 0.000000 -0.342288 43 H 2 Y 0.000000 -0.211956 0.000000 -0.297413 0.000000 44 H 2 Z 0.018435 0.000000 -0.180898 0.000000 -0.089054 45 H 2 XX 0.051048 0.000000 0.465673 0.000000 -0.114940 46 H 2 YY -0.175195 0.000000 -0.582040 0.000000 -0.386499 47 H 2 ZZ 0.124147 0.000000 0.116367 0.000000 0.501439 48 H 2 XY 0.000000 -0.383846 0.000000 0.383913 0.000000 49 H 2 XZ -0.124176 0.000000 -0.321976 0.000000 -0.429759 50 H 2 YZ 0.000000 0.519990 0.000000 -0.432221 0.000000 51 H 3 S -0.855491 0.000000 0.315865 0.000000 0.324214 52 H 3 S 0.601803 0.000000 -0.856932 0.000000 -0.021875 53 H 3 S -0.581409 0.000000 0.049262 0.000000 0.218324 54 H 3 X -0.156345 0.000000 0.067608 0.000000 0.255976 55 H 3 Y 0.000000 0.199560 0.000000 -0.468960 0.000000 56 H 3 Z 0.095173 0.000000 -0.083439 0.000000 -0.036021 57 H 3 X 0.072335 0.000000 0.142790 0.000000 -0.342288 58 H 3 Y 0.000000 -0.211956 0.000000 0.297413 0.000000 59 H 3 Z -0.018435 0.000000 -0.180898 0.000000 0.089054 60 H 3 XX -0.051048 0.000000 0.465673 0.000000 0.114940 61 H 3 YY 0.175195 0.000000 -0.582040 0.000000 0.386499 62 H 3 ZZ -0.124147 0.000000 0.116367 0.000000 -0.501439 63 H 3 XY 0.000000 0.383846 0.000000 0.383913 0.000000 64 H 3 XZ -0.124176 0.000000 0.321976 0.000000 -0.429759 65 H 3 YZ 0.000000 0.519990 0.000000 0.432221 0.000000 31 32 33 34 35 3.7977 3.8768 3.8871 3.9639 4.0167 B2 B1 A1 A2 B2 1 O 1 S 0.000000 0.000000 -0.104445 0.000000 0.000000 2 O 1 S 0.000000 0.000000 -0.239742 0.000000 0.000000 3 O 1 S 0.000000 0.000000 -0.085952 0.000000 0.000000 4 O 1 S 0.000000 0.000000 -0.213123 0.000000 0.000000 5 O 1 X 0.000000 -0.089908 0.000000 0.000000 0.000000 6 O 1 Y 0.793652 0.000000 0.000000 0.000000 0.506671 7 O 1 Z 0.000000 0.000000 -0.009256 0.000000 0.000000 8 O 1 X 0.000000 0.102202 0.000000 0.000000 0.000000 9 O 1 Y -0.696076 0.000000 0.000000 0.000000 -0.141472 10 O 1 Z 0.000000 0.000000 -0.120879 0.000000 0.000000 11 O 1 X 0.000000 0.796038 0.000000 0.000000 0.000000 12 O 1 Y 0.211427 0.000000 0.000000 0.000000 0.727947 13 O 1 Z 0.000000 0.000000 -0.314589 0.000000 0.000000 14 O 1 XX 0.000000 0.000000 0.001481 0.000000 0.000000 15 O 1 YY 0.000000 0.000000 0.013188 0.000000 0.000000 16 O 1 ZZ 0.000000 0.000000 -0.014668 0.000000 0.000000 17 O 1 XY 0.000000 0.000000 0.000000 -0.017436 0.000000 18 O 1 XZ 0.000000 0.023605 0.000000 0.000000 0.000000 19 O 1 YZ 0.042213 0.000000 0.000000 0.000000 0.005347 20 O 1 XX 0.000000 0.000000 -0.346708 0.000000 0.000000 21 O 1 YY 0.000000 0.000000 0.017346 0.000000 0.000000 22 O 1 ZZ 0.000000 0.000000 0.329362 0.000000 0.000000 23 O 1 XY 0.000000 0.000000 0.000000 0.131816 0.000000 24 O 1 XZ 0.000000 -0.398149 0.000000 0.000000 0.000000 25 O 1 YZ -0.322885 0.000000 0.000000 0.000000 -0.409314 26 O 1 XXX 0.000000 0.149551 0.000000 0.000000 0.000000 27 O 1 YYY 0.089295 0.000000 0.000000 0.000000 -0.149167 28 O 1 ZZZ 0.000000 0.000000 -0.175975 0.000000 0.000000 29 O 1 XXY -0.031788 0.000000 0.000000 0.000000 0.116740 30 O 1 XXZ 0.000000 0.000000 0.160521 0.000000 0.000000 31 O 1 YYX 0.000000 -0.025285 0.000000 0.000000 0.000000 32 O 1 YYZ 0.000000 0.000000 0.075574 0.000000 0.000000 33 O 1 ZZX 0.000000 -0.175358 0.000000 0.000000 0.000000 34 O 1 ZZY -0.088014 0.000000 0.000000 0.000000 0.083389 35 O 1 XYZ 0.000000 0.000000 0.000000 0.178519 0.000000 36 H 2 S 0.000000 0.062127 0.024340 0.000000 0.000000 37 H 2 S 0.000000 0.551330 0.087080 0.000000 0.000000 38 H 2 S 0.000000 0.025819 0.059982 0.000000 0.000000 39 H 2 X 0.000000 0.562888 0.339846 0.000000 0.000000 40 H 2 Y -0.574940 0.000000 0.000000 0.703031 0.566558 41 H 2 Z 0.000000 -0.591944 -0.587305 0.000000 0.000000 42 H 2 X 0.000000 -0.317623 -0.187659 0.000000 0.000000 43 H 2 Y 0.267453 0.000000 0.000000 -0.484937 -0.719898 44 H 2 Z 0.000000 0.605216 0.645947 0.000000 0.000000 45 H 2 XX 0.000000 0.100215 -0.345478 0.000000 0.000000 46 H 2 YY 0.000000 0.072632 -0.161889 0.000000 0.000000 47 H 2 ZZ 0.000000 -0.172847 0.507367 0.000000 0.000000 48 H 2 XY -0.252018 0.000000 0.000000 -0.438325 -0.445039 49 H 2 XZ 0.000000 -0.048147 0.202429 0.000000 0.000000 50 H 2 YZ 0.037512 0.000000 0.000000 0.205669 -0.419811 51 H 3 S 0.000000 -0.062127 0.024340 0.000000 0.000000 52 H 3 S 0.000000 -0.551330 0.087080 0.000000 0.000000 53 H 3 S 0.000000 -0.025819 0.059982 0.000000 0.000000 54 H 3 X 0.000000 0.562888 -0.339846 0.000000 0.000000 55 H 3 Y -0.574940 0.000000 0.000000 -0.703031 0.566558 56 H 3 Z 0.000000 0.591944 -0.587305 0.000000 0.000000 57 H 3 X 0.000000 -0.317623 0.187659 0.000000 0.000000 58 H 3 Y 0.267453 0.000000 0.000000 0.484937 -0.719898 59 H 3 Z 0.000000 -0.605216 0.645947 0.000000 0.000000 60 H 3 XX 0.000000 -0.100215 -0.345478 0.000000 0.000000 61 H 3 YY 0.000000 -0.072632 -0.161889 0.000000 0.000000 62 H 3 ZZ 0.000000 0.172847 0.507367 0.000000 0.000000 63 H 3 XY 0.252018 0.000000 0.000000 -0.438325 0.445039 64 H 3 XZ 0.000000 -0.048147 -0.202429 0.000000 0.000000 65 H 3 YZ 0.037512 0.000000 0.000000 -0.205669 -0.419811 36 37 38 39 40 4.0726 4.1917 4.3061 4.3746 4.5962 B1 A1 A2 A1 B1 1 O 1 S 0.000000 0.295727 0.000000 -0.205074 0.000000 2 O 1 S 0.000000 0.640587 0.000000 -0.259342 0.000000 3 O 1 S 0.000000 0.245909 0.000000 0.039043 0.000000 4 O 1 S 0.000000 3.631131 0.000000 1.402743 0.000000 5 O 1 X -0.618655 0.000000 0.000000 0.000000 -0.527590 6 O 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 1 Z 0.000000 0.750114 0.000000 0.531412 0.000000 8 O 1 X 1.625715 0.000000 0.000000 0.000000 0.353142 9 O 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 1 Z 0.000000 -1.467505 0.000000 -0.438426 0.000000 11 O 1 X 0.653014 0.000000 0.000000 0.000000 -0.190850 12 O 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 1 Z 0.000000 -0.681415 0.000000 -0.048926 0.000000 14 O 1 XX 0.000000 0.090292 0.000000 -0.109041 0.000000 15 O 1 YY 0.000000 -0.125652 0.000000 0.026883 0.000000 16 O 1 ZZ 0.000000 0.035360 0.000000 0.082157 0.000000 17 O 1 XY 0.000000 0.000000 -0.105187 0.000000 0.000000 18 O 1 XZ -0.167704 0.000000 0.000000 0.000000 -0.009825 19 O 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 1 XX 0.000000 0.259233 0.000000 1.243771 0.000000 21 O 1 YY 0.000000 -0.104255 0.000000 -0.493295 0.000000 22 O 1 ZZ 0.000000 -0.154978 0.000000 -0.750476 0.000000 23 O 1 XY 0.000000 0.000000 1.057009 0.000000 0.000000 24 O 1 XZ 0.185829 0.000000 0.000000 0.000000 -0.212982 25 O 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 26 O 1 XXX 0.019724 0.000000 0.000000 0.000000 -0.107381 27 O 1 YYY 0.000000 0.000000 0.000000 0.000000 0.000000 28 O 1 ZZZ 0.000000 -0.039286 0.000000 -0.058523 0.000000 29 O 1 XXY 0.000000 0.000000 0.000000 0.000000 0.000000 30 O 1 XXZ 0.000000 -0.040870 0.000000 0.152169 0.000000 31 O 1 YYX -0.058194 0.000000 0.000000 0.000000 0.121882 32 O 1 YYZ 0.000000 0.093578 0.000000 -0.073653 0.000000 33 O 1 ZZX 0.031731 0.000000 0.000000 0.000000 0.022184 34 O 1 ZZY 0.000000 0.000000 0.000000 0.000000 0.000000 35 O 1 XYZ 0.000000 0.000000 0.054642 0.000000 0.000000 36 H 2 S -0.237277 0.098160 0.000000 -0.163090 -0.115099 37 H 2 S 1.614271 -1.984360 0.000000 -0.713760 0.565331 38 H 2 S 0.333388 -0.281340 0.000000 -0.008906 0.042007 39 H 2 X -0.351432 0.560457 0.000000 -0.134468 -0.287795 40 H 2 Y 0.000000 0.000000 0.048451 0.000000 0.000000 41 H 2 Z -0.459341 0.173487 0.000000 -0.494181 0.204912 42 H 2 X 1.118114 -1.284034 0.000000 0.104364 0.808931 43 H 2 Y 0.000000 0.000000 0.497593 0.000000 0.000000 44 H 2 Z 1.091884 -0.932857 0.000000 -0.274942 -0.279761 45 H 2 XX 0.103106 -0.112169 0.000000 0.533933 0.646562 46 H 2 YY -0.442254 0.177644 0.000000 0.098389 -0.143641 47 H 2 ZZ 0.339147 -0.065474 0.000000 -0.632322 -0.502921 48 H 2 XY 0.000000 0.000000 0.591943 0.000000 0.000000 49 H 2 XZ 0.394815 -0.440113 0.000000 0.157164 -0.425568 50 H 2 YZ 0.000000 0.000000 0.715300 0.000000 0.000000 51 H 3 S 0.237277 0.098160 0.000000 -0.163090 0.115099 52 H 3 S -1.614271 -1.984360 0.000000 -0.713760 -0.565331 53 H 3 S -0.333388 -0.281340 0.000000 -0.008906 -0.042007 54 H 3 X -0.351432 -0.560457 0.000000 0.134468 -0.287795 55 H 3 Y 0.000000 0.000000 -0.048451 0.000000 0.000000 56 H 3 Z 0.459341 0.173487 0.000000 -0.494181 -0.204912 57 H 3 X 1.118114 1.284034 0.000000 -0.104364 0.808931 58 H 3 Y 0.000000 0.000000 -0.497593 0.000000 0.000000 59 H 3 Z -1.091884 -0.932857 0.000000 -0.274942 0.279761 60 H 3 XX -0.103106 -0.112169 0.000000 0.533933 -0.646562 61 H 3 YY 0.442254 0.177644 0.000000 0.098389 0.143641 62 H 3 ZZ -0.339147 -0.065474 0.000000 -0.632322 0.502921 63 H 3 XY 0.000000 0.000000 0.591943 0.000000 0.000000 64 H 3 XZ 0.394815 0.440113 0.000000 -0.157164 -0.425568 65 H 3 YZ 0.000000 0.000000 -0.715300 0.000000 0.000000 41 42 43 44 45 4.6823 4.8625 5.1587 5.2503 5.5238 B2 B1 A1 A1 B1 1 O 1 S 0.000000 0.000000 0.306008 -0.053432 0.000000 2 O 1 S 0.000000 0.000000 1.136018 0.390954 0.000000 3 O 1 S 0.000000 0.000000 0.714440 0.560348 0.000000 4 O 1 S 0.000000 0.000000 3.078322 3.664758 0.000000 5 O 1 X 0.000000 0.222742 0.000000 0.000000 -0.744744 6 O 1 Y -0.767949 0.000000 0.000000 0.000000 0.000000 7 O 1 Z 0.000000 0.000000 -0.403379 0.662366 0.000000 8 O 1 X 0.000000 2.076012 0.000000 0.000000 2.526677 9 O 1 Y 1.459517 0.000000 0.000000 0.000000 0.000000 10 O 1 Z 0.000000 0.000000 -0.761949 -2.271499 0.000000 11 O 1 X 0.000000 1.400935 0.000000 0.000000 0.926741 12 O 1 Y -0.130799 0.000000 0.000000 0.000000 0.000000 13 O 1 Z 0.000000 0.000000 -0.819631 -0.991058 0.000000 14 O 1 XX 0.000000 0.000000 -0.158364 -0.031379 0.000000 15 O 1 YY 0.000000 0.000000 0.124882 0.105085 0.000000 16 O 1 ZZ 0.000000 0.000000 0.033482 -0.073706 0.000000 17 O 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 1 XZ 0.000000 0.219312 0.000000 0.000000 0.179970 19 O 1 YZ 0.084141 0.000000 0.000000 0.000000 0.000000 20 O 1 XX 0.000000 0.000000 0.924461 -0.165903 0.000000 21 O 1 YY 0.000000 0.000000 -0.577811 -0.634483 0.000000 22 O 1 ZZ 0.000000 0.000000 -0.346650 0.800386 0.000000 23 O 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000 24 O 1 XZ 0.000000 -1.211105 0.000000 0.000000 -1.181305 25 O 1 YZ -0.644972 0.000000 0.000000 0.000000 0.000000 26 O 1 XXX 0.000000 0.050499 0.000000 0.000000 -0.311062 27 O 1 YYY 0.287807 0.000000 0.000000 0.000000 0.000000 28 O 1 ZZZ 0.000000 0.000000 -0.088741 0.357185 0.000000 29 O 1 XXY -0.188848 0.000000 0.000000 0.000000 0.000000 30 O 1 XXZ 0.000000 0.000000 -0.312550 -0.135894 0.000000 31 O 1 YYX 0.000000 -0.271062 0.000000 0.000000 0.625711 32 O 1 YYZ 0.000000 0.000000 0.431608 -0.343321 0.000000 33 O 1 ZZX 0.000000 0.203311 0.000000 0.000000 -0.208378 34 O 1 ZZY -0.197286 0.000000 0.000000 0.000000 0.000000 35 O 1 XYZ 0.000000 0.000000 0.000000 0.000000 0.000000 36 H 2 S 0.000000 0.016382 -0.041536 -0.173460 0.299311 37 H 2 S 0.000000 3.124726 -2.172544 -2.221543 2.094884 38 H 2 S 0.000000 0.233166 -0.096205 -0.107365 0.016147 39 H 2 X 0.000000 0.411776 -0.238991 -0.635820 0.450931 40 H 2 Y -0.198769 0.000000 0.000000 0.000000 0.000000 41 H 2 Z 0.000000 0.374581 -0.491530 -0.168879 0.351062 42 H 2 X 0.000000 1.605666 -0.810310 -0.882337 0.727564 43 H 2 Y -0.273710 0.000000 0.000000 0.000000 0.000000 44 H 2 Z 0.000000 0.936516 -0.773495 -0.342966 0.763625 45 H 2 XX 0.000000 0.775809 -0.173952 -0.522767 -0.116014 46 H 2 YY 0.000000 -0.713177 0.515684 0.057977 0.027424 47 H 2 ZZ 0.000000 -0.062633 -0.341732 0.464790 0.088590 48 H 2 XY -0.574079 0.000000 0.000000 0.000000 0.000000 49 H 2 XZ 0.000000 0.732126 -0.771962 -0.322195 0.438198 50 H 2 YZ -0.335854 0.000000 0.000000 0.000000 0.000000 51 H 3 S 0.000000 -0.016382 -0.041536 -0.173460 -0.299311 52 H 3 S 0.000000 -3.124726 -2.172544 -2.221543 -2.094884 53 H 3 S 0.000000 -0.233166 -0.096205 -0.107365 -0.016147 54 H 3 X 0.000000 0.411776 0.238991 0.635820 0.450931 55 H 3 Y -0.198769 0.000000 0.000000 0.000000 0.000000 56 H 3 Z 0.000000 -0.374581 -0.491530 -0.168879 -0.351062 57 H 3 X 0.000000 1.605666 0.810310 0.882337 0.727564 58 H 3 Y -0.273710 0.000000 0.000000 0.000000 0.000000 59 H 3 Z 0.000000 -0.936516 -0.773495 -0.342966 -0.763625 60 H 3 XX 0.000000 -0.775809 -0.173952 -0.522767 0.116014 61 H 3 YY 0.000000 0.713177 0.515684 0.057977 -0.027424 62 H 3 ZZ 0.000000 0.062633 -0.341732 0.464790 -0.088590 63 H 3 XY 0.574079 0.000000 0.000000 0.000000 0.000000 64 H 3 XZ 0.000000 0.732126 0.771962 0.322195 0.438198 65 H 3 YZ -0.335854 0.000000 0.000000 0.000000 0.000000 46 47 48 49 50 6.0525 6.5767 6.9149 6.9382 7.0045 B2 A1 B2 A2 B2 1 O 1 S 0.000000 -0.454633 0.000000 0.000000 0.000000 2 O 1 S 0.000000 -0.665827 0.000000 0.000000 0.000000 3 O 1 S 0.000000 0.194510 0.000000 0.000000 0.000000 4 O 1 S 0.000000 -0.406813 0.000000 0.000000 0.000000 5 O 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 1 Y -0.048582 0.000000 0.251455 0.000000 0.271909 7 O 1 Z 0.000000 0.427123 0.000000 0.000000 0.000000 8 O 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 1 Y 0.119919 0.000000 -0.709158 0.000000 -0.801418 10 O 1 Z 0.000000 -0.830292 0.000000 0.000000 0.000000 11 O 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 1 Y -0.020652 0.000000 0.027758 0.000000 -0.329795 13 O 1 Z 0.000000 0.089748 0.000000 0.000000 0.000000 14 O 1 XX 0.000000 0.030956 0.000000 0.000000 0.000000 15 O 1 YY 0.000000 -0.291718 0.000000 0.000000 0.000000 16 O 1 ZZ 0.000000 0.260762 0.000000 0.000000 0.000000 17 O 1 XY 0.000000 0.000000 0.000000 1.158147 0.000000 18 O 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 1 YZ -0.150678 0.000000 0.855575 0.000000 -0.813561 20 O 1 XX 0.000000 -0.622555 0.000000 0.000000 0.000000 21 O 1 YY 0.000000 -0.121523 0.000000 0.000000 0.000000 22 O 1 ZZ 0.000000 0.744077 0.000000 0.000000 0.000000 23 O 1 XY 0.000000 0.000000 0.000000 -0.514043 0.000000 24 O 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 25 O 1 YZ -0.110376 0.000000 -0.035161 0.000000 1.103966 26 O 1 XXX 0.000000 0.000000 0.000000 0.000000 0.000000 27 O 1 YYY -0.240496 0.000000 0.687328 0.000000 0.903922 28 O 1 ZZZ 0.000000 -0.611196 0.000000 0.000000 0.000000 29 O 1 XXY -0.709543 0.000000 -0.744393 0.000000 -0.730437 30 O 1 XXZ 0.000000 -0.168538 0.000000 0.000000 0.000000 31 O 1 YYX 0.000000 0.000000 0.000000 0.000000 0.000000 32 O 1 YYZ 0.000000 0.988544 0.000000 0.000000 0.000000 33 O 1 ZZX 0.000000 0.000000 0.000000 0.000000 0.000000 34 O 1 ZZY 1.032203 0.000000 -0.177755 0.000000 -0.482301 35 O 1 XYZ 0.000000 0.000000 0.000000 -0.210204 0.000000 36 H 2 S 0.000000 -0.434917 0.000000 0.000000 0.000000 37 H 2 S 0.000000 0.562160 0.000000 0.000000 0.000000 38 H 2 S 0.000000 0.010443 0.000000 0.000000 0.000000 39 H 2 X 0.000000 -0.557036 0.000000 0.000000 0.000000 40 H 2 Y -0.058722 0.000000 0.329353 0.108019 0.338453 41 H 2 Z 0.000000 0.101948 0.000000 0.000000 0.000000 42 H 2 X 0.000000 0.272114 0.000000 0.000000 0.000000 43 H 2 Y 0.002562 0.000000 0.068625 -0.114148 0.416852 44 H 2 Z 0.000000 0.496012 0.000000 0.000000 0.000000 45 H 2 XX 0.000000 -0.422779 0.000000 0.000000 0.000000 46 H 2 YY 0.000000 0.025569 0.000000 0.000000 0.000000 47 H 2 ZZ 0.000000 0.397209 0.000000 0.000000 0.000000 48 H 2 XY -0.259232 0.000000 0.333757 0.174458 0.463995 49 H 2 XZ 0.000000 0.351537 0.000000 0.000000 0.000000 50 H 2 YZ 0.212917 0.000000 0.355501 0.075589 0.263889 51 H 3 S 0.000000 -0.434917 0.000000 0.000000 0.000000 52 H 3 S 0.000000 0.562160 0.000000 0.000000 0.000000 53 H 3 S 0.000000 0.010443 0.000000 0.000000 0.000000 54 H 3 X 0.000000 0.557036 0.000000 0.000000 0.000000 55 H 3 Y -0.058722 0.000000 0.329353 -0.108019 0.338453 56 H 3 Z 0.000000 0.101948 0.000000 0.000000 0.000000 57 H 3 X 0.000000 -0.272114 0.000000 0.000000 0.000000 58 H 3 Y 0.002562 0.000000 0.068625 0.114148 0.416852 59 H 3 Z 0.000000 0.496012 0.000000 0.000000 0.000000 60 H 3 XX 0.000000 -0.422779 0.000000 0.000000 0.000000 61 H 3 YY 0.000000 0.025569 0.000000 0.000000 0.000000 62 H 3 ZZ 0.000000 0.397209 0.000000 0.000000 0.000000 63 H 3 XY 0.259232 0.000000 -0.333757 0.174458 -0.463995 64 H 3 XZ 0.000000 -0.351537 0.000000 0.000000 0.000000 65 H 3 YZ 0.212917 0.000000 0.355501 -0.075589 0.263889 51 52 53 54 55 7.0184 7.0367 7.1770 7.2360 7.4490 A1 B1 A1 A2 A1 1 O 1 S -0.518885 0.000000 0.431507 0.000000 -0.276999 2 O 1 S -0.687159 0.000000 0.509620 0.000000 -0.577729 3 O 1 S 0.385064 0.000000 -0.478605 0.000000 -0.174817 4 O 1 S 0.243674 0.000000 1.163186 0.000000 1.202145 5 O 1 X 0.000000 -0.619911 0.000000 0.000000 0.000000 6 O 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 1 Z 0.032118 0.000000 0.225599 0.000000 0.192893 8 O 1 X 0.000000 1.714960 0.000000 0.000000 0.000000 9 O 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 1 Z 0.015673 0.000000 -0.627901 0.000000 0.019229 11 O 1 X 0.000000 0.594966 0.000000 0.000000 0.000000 12 O 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 1 Z -0.151403 0.000000 -0.731047 0.000000 -0.334197 14 O 1 XX 0.852251 0.000000 0.009231 0.000000 -0.861359 15 O 1 YY -0.022551 0.000000 0.832007 0.000000 0.814131 16 O 1 ZZ -0.829700 0.000000 -0.841238 0.000000 0.047227 17 O 1 XY 0.000000 0.000000 0.000000 0.284268 0.000000 18 O 1 XZ 0.000000 0.243046 0.000000 0.000000 0.000000 19 O 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 1 XX -0.124615 0.000000 -0.650912 0.000000 1.178640 21 O 1 YY -0.205159 0.000000 -0.558164 0.000000 -0.783067 22 O 1 ZZ 0.329775 0.000000 1.209077 0.000000 -0.395573 23 O 1 XY 0.000000 0.000000 0.000000 -1.125681 0.000000 24 O 1 XZ 0.000000 -0.802280 0.000000 0.000000 0.000000 25 O 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 26 O 1 XXX 0.000000 1.094639 0.000000 0.000000 0.000000 27 O 1 YYY 0.000000 0.000000 0.000000 0.000000 0.000000 28 O 1 ZZZ 0.379165 0.000000 -0.693539 0.000000 0.516307 29 O 1 XXY 0.000000 0.000000 0.000000 0.000000 0.000000 30 O 1 XXZ -0.710539 0.000000 0.658330 0.000000 -0.880186 31 O 1 YYX 0.000000 -0.863655 0.000000 0.000000 0.000000 32 O 1 YYZ 0.201836 0.000000 0.272151 0.000000 0.187487 33 O 1 ZZX 0.000000 -0.604957 0.000000 0.000000 0.000000 34 O 1 ZZY 0.000000 0.000000 0.000000 0.000000 0.000000 35 O 1 XYZ 0.000000 0.000000 0.000000 1.278637 0.000000 36 H 2 S -0.340117 0.557436 0.169591 0.000000 -0.480245 37 H 2 S 0.164301 0.759111 -0.914744 0.000000 -0.246552 38 H 2 S -0.028653 0.000927 0.011851 0.000000 -0.087800 39 H 2 X -0.152688 0.195420 -0.098838 0.000000 0.055793 40 H 2 Y 0.000000 0.000000 0.000000 -0.501118 0.000000 41 H 2 Z -0.317051 0.534367 0.363699 0.000000 -0.268316 42 H 2 X 0.146856 -0.012838 -0.501898 0.000000 0.148037 43 H 2 Y 0.000000 0.000000 0.000000 -0.343696 0.000000 44 H 2 Z 0.281957 0.344667 0.013866 0.000000 -0.064877 45 H 2 XX 0.203891 -0.450555 -0.354216 0.000000 0.328792 46 H 2 YY -0.044778 -0.056747 0.085449 0.000000 -0.133481 47 H 2 ZZ -0.159113 0.507301 0.268767 0.000000 -0.195310 48 H 2 XY 0.000000 0.000000 0.000000 -0.518949 0.000000 49 H 2 XZ -0.001319 0.087379 0.163595 0.000000 0.217419 50 H 2 YZ 0.000000 0.000000 0.000000 -0.446105 0.000000 51 H 3 S -0.340117 -0.557436 0.169591 0.000000 -0.480245 52 H 3 S 0.164301 -0.759111 -0.914744 0.000000 -0.246552 53 H 3 S -0.028653 -0.000927 0.011851 0.000000 -0.087800 54 H 3 X 0.152688 0.195420 0.098838 0.000000 -0.055793 55 H 3 Y 0.000000 0.000000 0.000000 0.501118 0.000000 56 H 3 Z -0.317051 -0.534367 0.363699 0.000000 -0.268316 57 H 3 X -0.146856 -0.012838 0.501898 0.000000 -0.148037 58 H 3 Y 0.000000 0.000000 0.000000 0.343696 0.000000 59 H 3 Z 0.281957 -0.344667 0.013866 0.000000 -0.064877 60 H 3 XX 0.203891 0.450555 -0.354216 0.000000 0.328792 61 H 3 YY -0.044778 0.056747 0.085449 0.000000 -0.133481 62 H 3 ZZ -0.159113 -0.507301 0.268767 0.000000 -0.195310 63 H 3 XY 0.000000 0.000000 0.000000 -0.518949 0.000000 64 H 3 XZ 0.001319 0.087379 -0.163595 0.000000 -0.217419 65 H 3 YZ 0.000000 0.000000 0.000000 0.446105 0.000000 56 57 58 7.7943 8.2887 12.8421 B1 B1 A1 1 O 1 S 0.000000 0.000000 3.763618 2 O 1 S 0.000000 0.000000 5.867007 3 O 1 S 0.000000 0.000000 -2.640032 4 O 1 S 0.000000 0.000000 3.605549 5 O 1 X 0.488117 -0.383342 0.000000 6 O 1 Y 0.000000 0.000000 0.000000 7 O 1 Z 0.000000 0.000000 0.354779 8 O 1 X -1.073385 2.693140 0.000000 9 O 1 Y 0.000000 0.000000 0.000000 10 O 1 Z 0.000000 0.000000 -2.695299 11 O 1 X -0.707543 0.576555 0.000000 12 O 1 Y 0.000000 0.000000 0.000000 13 O 1 Z 0.000000 0.000000 -1.139340 14 O 1 XX 0.000000 0.000000 0.190175 15 O 1 YY 0.000000 0.000000 -0.259718 16 O 1 ZZ 0.000000 0.000000 0.069542 17 O 1 XY 0.000000 0.000000 0.000000 18 O 1 XZ -0.649048 -1.089756 0.000000 19 O 1 YZ 0.000000 0.000000 0.000000 20 O 1 XX 0.000000 0.000000 1.060687 21 O 1 YY 0.000000 0.000000 -0.977755 22 O 1 ZZ 0.000000 0.000000 -0.082932 23 O 1 XY 0.000000 0.000000 0.000000 24 O 1 XZ 1.702278 -0.856911 0.000000 25 O 1 YZ 0.000000 0.000000 0.000000 26 O 1 XXX 0.568992 -0.110605 0.000000 27 O 1 YYY 0.000000 0.000000 0.000000 28 O 1 ZZZ 0.000000 0.000000 0.401648 29 O 1 XXY 0.000000 0.000000 0.000000 30 O 1 XXZ 0.000000 0.000000 -0.864106 31 O 1 YYX 0.497806 -0.484665 0.000000 32 O 1 YYZ 0.000000 0.000000 0.325238 33 O 1 ZZX -1.261189 0.633057 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 -0.891961 0.515257 -0.535116 37 H 2 S -0.755638 2.112526 -3.587426 38 H 2 S -0.058795 -0.082729 0.094482 39 H 2 X -0.617435 0.866868 -0.806062 40 H 2 Y 0.000000 0.000000 0.000000 41 H 2 Z -0.098661 0.604906 -0.765557 42 H 2 X -0.143899 0.893593 -1.380382 43 H 2 Y 0.000000 0.000000 0.000000 44 H 2 Z -0.059021 0.603512 -1.182448 45 H 2 XX -0.195140 0.423293 -0.268377 46 H 2 YY -0.146659 -0.391938 0.429729 47 H 2 ZZ 0.341799 -0.031355 -0.161352 48 H 2 XY 0.000000 0.000000 0.000000 49 H 2 XZ 0.132557 0.550343 -0.799865 50 H 2 YZ 0.000000 0.000000 0.000000 51 H 3 S 0.891961 -0.515257 -0.535116 52 H 3 S 0.755638 -2.112526 -3.587426 53 H 3 S 0.058795 0.082729 0.094482 54 H 3 X -0.617435 0.866868 0.806062 55 H 3 Y 0.000000 0.000000 0.000000 56 H 3 Z 0.098661 -0.604906 -0.765557 57 H 3 X -0.143899 0.893593 1.380382 58 H 3 Y 0.000000 0.000000 0.000000 59 H 3 Z 0.059021 -0.603512 -1.182448 60 H 3 XX 0.195140 -0.423293 -0.268377 61 H 3 YY 0.146659 0.391938 0.429729 62 H 3 ZZ -0.341799 0.031355 -0.161352 63 H 3 XY 0.000000 0.000000 0.000000 64 H 3 XZ 0.132557 0.550343 0.799865 65 H 3 YZ 0.000000 0.000000 0.000000 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.39 TOTAL CPU TIME = 0.7 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.6 SECONDS, CPU UTILIZATION IS 115.62% ---------------- ---------------------------------------------------- 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 = 29995654 # OF WORDS USED = 603541 # OF ORBITALS/PASS = 4 # OF INTEGRAL PASSES = 1 THRESHOLD FOR KEEPING TRANSFORMED 2E- INTEGRALS = 1.000E-09 PASS # 1 TOOK 0.30 SECONDS. 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- 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 = 0.31 TOTAL CPU TIME = 1.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 109.38% ------------------------------------------------- SCF PROPERTIES...FOR THE UNPERTURBED WAVEFUNCTION ------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -123.0886970769 TWO ELECTRON ENERGY = 37.5907651667 NUCLEAR REPULSION ENERGY = 9.1792741705 ------------------ TOTAL ENERGY = -76.3186577397 ELECTRON-ELECTRON POTENTIAL ENERGY = 37.5907651667 NUCLEUS-ELECTRON POTENTIAL ENERGY = -199.0887921443 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 9.1792741705 ------------------ TOTAL POTENTIAL ENERGY = -152.3187528071 TOTAL KINETIC ENERGY = 76.0000950674 VIRIAL RATIO (V/T) = 2.0041916089 --------------------------------------- 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 = 0.01 TOTAL CPU TIME = 1.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 110.42% --------------------- CPHF FOR MP2 GRADIENT --------------------- -MP2- LAGRANGIAN TOOK = 0.040 SECONDS ..... SOLVING CPHF IN THE AO BASIS ..... MAXIMUM Z-VECTOR ERROR= 2.767739E-04 ..... INITIATING DIIS PROCEDURE ..... MAXIMUM Z-VECTOR ERROR= 1.162303E-04 MAXIMUM Z-VECTOR ERROR= 4.594802E-05 MAXIMUM Z-VECTOR ERROR= 3.126507E-05 MAXIMUM Z-VECTOR ERROR= 2.139117E-06 MAXIMUM Z-VECTOR ERROR= 1.784980E-07 MAXIMUM Z-VECTOR ERROR= 7.047984E-08 MAXIMUM Z-VECTOR ERROR= 1.856328E-08 MAXIMUM Z-VECTOR ERROR= 1.498501E-09 MAXIMUM Z-VECTOR ERROR= 1.032575E-10 MAXIMUM Z-VECTOR ERROR= 7.874120E-12 ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... -MP2- CPHF EQUATIONS TOOK = 0.380 SECONDS -MP2- W2(OCC,OCC) TOOK = 0.030 SECONDS ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 0.45 TOTAL CPU TIME = 1.5 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.6 SECONDS, CPU UTILIZATION IS 94.37% 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. ----------------------------------------------- MP2 PROPERTIES...FOR THE 1ST ORDER WAVEFUNCTION ----------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -122.8814234040 TWO ELECTRON ENERGY = 37.3834914938 NUCLEAR REPULSION ENERGY = 9.1792741705 ------------------ TOTAL ENERGY = -76.3186577397 ELECTRON-ELECTRON POTENTIAL ENERGY = 37.3834914938 NUCLEUS-ELECTRON POTENTIAL ENERGY = -199.2228751764 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 9.1792741705 ------------------ TOTAL POTENTIAL ENERGY = -152.6601095121 TOTAL KINETIC ENERGY = 76.3414517724 VIRIAL RATIO (V/T) = 1.9997014200 --------------------------------------- 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 7.8047340 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 = 0.03 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... 265089 -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 = 0.02 TOTAL CPU TIME = 1.6 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.6 SECONDS, CPU UTILIZATION IS 101.25% ---------------------- 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 101.79% THE VIB 0 GRADIENT RMS = 7.04172400E-06 THE VIB 0 GEOMETRY GRADIENT IS ATOM E'X E'Y E'Z 1 O 0.000000000 0.000000000 0.000012928 2 H -0.000009889 0.000000000 -0.000006464 3 H 0.000009889 0.000000000 -0.000006464 $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -76.3186577397 0.000000000E+00 0.000000000E+00 1.292753038E-05-9.889169106E-06 0.000000000E+00 -6.463765105E-06 9.889169106E-06 0.000000000E+00-6.463765105E-06 0.000000000E+00 1.422653414E-16-1.935601173E+00 1 ATOM 1 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O 0.010000 0.000000 0.247337 2 H -1.423495 0.000000 -0.874488 3 H 1.423495 0.000000 -0.874488 ...... 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 101.79% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 1086999 73 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.47 TOTAL CPU TIME = 2.7 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.6 SECONDS, CPU UTILIZATION IS 107.42% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-06 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD 1 0 0 -76.056916486 -76.056916486 0.000750700 0.000000000 ---------------START SECOND ORDER SCF--------------- 2 1 0 -76.056929213 -0.000012727 0.000130113 0.000314725 3 2 0 -76.056930086 -0.000000873 0.000089248 0.000124249 4 3 0 -76.056930218 -0.000000132 0.000011681 0.000012080 5 4 0 -76.056930220 -0.000000002 0.000004348 0.000003391 6 5 0 -76.056930220 0.000000000 0.000001087 0.000000949 7 6 0 -76.056930220 0.000000000 0.000000401 0.000000469 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.4 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0569302197 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.45 TOTAL CPU TIME = 3.2 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 3.2 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)= -76.0569302197 E(1)= 0.0 E(2)= -0.2616930193 E(MP2)= -76.3186232389 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.45 TOTAL CPU TIME = 3.6 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 3.5 SECONDS, CPU UTILIZATION IS 103.69% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 0.84 TOTAL CPU TIME = 4.5 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 4.5 SECONDS, CPU UTILIZATION IS 100.22% ..... DONE WITH MP2 2DM ..... STEP CPU TIME = 0.06 TOTAL CPU TIME = 4.6 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 4.5 SECONDS, CPU UTILIZATION IS 101.56% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 4.6 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 4.5 SECONDS, CPU UTILIZATION IS 101.79% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 1.27 TOTAL CPU TIME = 5.8 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 5.8 SECONDS, CPU UTILIZATION IS 101.22% $VIB IVIB= 1 IATOM= 1 ICOORD= 1 E= -76.3186232389 6.900880238E-03 0.000000000E+00-7.841080809E-05-3.424096431E-03 0.000000000E+00 -2.680310201E-03-3.476783806E-03 0.000000000E+00 2.758721010E-03 -1.262940336E-02 1.477664339E-16-1.935613037E+00 1 ATOM 1 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O 0.000000 0.010000 0.247337 2 H -1.423495 0.000000 -0.874488 3 H 1.423495 0.000000 -0.874488 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 5.8 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 5.8 SECONDS, CPU UTILIZATION IS 101.22% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2043125 137 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 6.4 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 6.4 SECONDS, CPU UTILIZATION IS 99.37% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-06 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD 1 0 0 -76.056956709 -76.056956709 0.001111401 0.000000000 ---------------START SECOND ORDER SCF--------------- 2 1 0 -76.056963108 -0.000006400 0.000315247 0.000298000 3 2 0 -76.056963640 -0.000000532 0.000251864 0.000121869 4 3 0 -76.056963755 -0.000000115 0.000027198 0.000020688 5 4 0 -76.056963759 -0.000000004 0.000014079 0.000008052 6 5 0 -76.056963760 -0.000000001 0.000002338 0.000002079 7 6 0 -76.056963760 0.000000000 0.000000571 0.000000927 8 7 0 -76.056963760 0.000000000 0.000000173 0.000000099 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.9 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0569637595 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.94 TOTAL CPU TIME = 7.3 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 7.4 SECONDS, CPU UTILIZATION IS 99.18% ---------------- ---------------------------------------------------- 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)= -76.0569637595 E(1)= 0.0 E(2)= -0.2616939775 E(MP2)= -76.3186577370 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.55 TOTAL CPU TIME = 7.9 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 7.7 SECONDS, CPU UTILIZATION IS 102.21% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.55 TOTAL CPU TIME = 9.4 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 9.3 SECONDS, CPU UTILIZATION IS 101.29% ..... DONE WITH MP2 2DM ..... STEP CPU TIME = 0.08 TOTAL CPU TIME = 9.5 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 9.6 SECONDS, CPU UTILIZATION IS 98.75% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 9.5 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 9.6 SECONDS, CPU UTILIZATION IS 98.85% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 1.26 TOTAL CPU TIME = 10.8 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 10.6 SECONDS, CPU UTILIZATION IS 101.80% $VIB IVIB= 1 IATOM= 1 ICOORD= 2 E= -76.3186577370 0.000000000E+00 3.056934310E-07 3.362567463E-05-1.907314364E-05-1.526449855E-07 -1.681287172E-05 1.907317360E-05-1.530484497E-07-1.681280275E-05 -1.806033367E-14-1.725361751E-02-1.935562598E+00 1 ATOM 1 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O 0.000000 0.000000 0.257337 2 H -1.423495 0.000000 -0.874488 3 H 1.423495 0.000000 -0.874488 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 10.8 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 10.9 SECONDS, CPU UTILIZATION IS 98.81% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 1083295 73 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.47 TOTAL CPU TIME = 11.2 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 11.2 SECONDS, CPU UTILIZATION IS 100.18% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-06 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD 1 0 0 -76.056643106 -76.056643106 0.000944689 0.000000000 ---------------START SECOND ORDER SCF--------------- 2 1 0 -76.056653222 -0.000010116 0.000467371 0.000416072 3 2 0 -76.056654100 -0.000000878 0.000194726 0.000185272 4 3 0 -76.056654339 -0.000000239 0.000039067 0.000034606 5 4 0 -76.056654348 -0.000000009 0.000011941 0.000008978 6 5 0 -76.056654349 -0.000000001 0.000003256 0.000002610 7 6 0 -76.056654349 0.000000000 0.000001017 0.000000440 8 7 0 -76.056654349 0.000000000 0.000000203 0.000000089 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.5 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0566543490 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.52 TOTAL CPU TIME = 11.7 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 11.8 SECONDS, CPU UTILIZATION IS 99.16% ---------------- ---------------------------------------------------- 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)= -76.0566543490 E(1)= 0.0 E(2)= -0.2619800545 E(MP2)= -76.3186344036 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.41 TOTAL CPU TIME = 12.1 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 12.2 SECONDS, CPU UTILIZATION IS 99.92% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 0.84 TOTAL CPU TIME = 13.0 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 12.8 SECONDS, CPU UTILIZATION IS 101.48% ..... DONE WITH MP2 2DM ..... STEP CPU TIME = 0.06 TOTAL CPU TIME = 13.0 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 13.1 SECONDS, CPU UTILIZATION IS 99.47% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 13.1 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 13.1 SECONDS, CPU UTILIZATION IS 99.62% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 1.25 TOTAL CPU TIME = 14.3 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 14.4 SECONDS, CPU UTILIZATION IS 99.44% $VIB IVIB= 1 IATOM= 1 ICOORD= 3 E= -76.3186344036 0.000000000E+00 0.000000000E+00 4.645954812E-03-2.048314566E-03 0.000000000E+00 -2.322977374E-03 2.048314562E-03 0.000000000E+00-2.322977438E-03 2.878365679E-14 1.474042481E-16-1.944181778E+00 1 ATOM 3 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O 0.000000 0.000000 0.247337 2 H -1.423495 0.000000 -0.874488 3 H 1.433495 0.000000 -0.874488 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 14.3 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 14.4 SECONDS, CPU UTILIZATION IS 99.51% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 1086999 73 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.46 TOTAL CPU TIME = 14.8 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 14.7 SECONDS, CPU UTILIZATION IS 100.48% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-06 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD 1 0 0 -76.056808262 -76.056808262 0.000605255 0.000000000 ---------------START SECOND ORDER SCF--------------- 2 1 0 -76.056813849 -0.000005587 0.000223613 0.000213076 3 2 0 -76.056814227 -0.000000378 0.000070875 0.000101179 4 3 0 -76.056814316 -0.000000089 0.000014926 0.000012435 5 4 0 -76.056814319 -0.000000003 0.000006285 0.000003304 6 5 0 -76.056814319 0.000000000 0.000002854 0.000000868 7 6 0 -76.056814319 0.000000000 0.000000625 0.000000264 8 7 0 -76.056814319 0.000000000 0.000000092 0.000000049 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.5 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0568143193 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.51 TOTAL CPU TIME = 15.3 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 15.4 SECONDS, CPU UTILIZATION IS 99.61% ---------------- ---------------------------------------------------- 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)= -76.0568143193 E(1)= 0.0 E(2)= -0.2618246000 E(MP2)= -76.3186389193 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.45 TOTAL CPU TIME = 15.7 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 15.7 SECONDS, CPU UTILIZATION IS 100.45% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 0.84 TOTAL CPU TIME = 16.6 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 16.6 SECONDS, CPU UTILIZATION IS 99.70% ..... DONE WITH MP2 2DM ..... STEP CPU TIME = 0.06 TOTAL CPU TIME = 16.7 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 16.6 SECONDS, CPU UTILIZATION IS 100.06% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 16.7 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 16.6 SECONDS, CPU UTILIZATION IS 100.12% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 1.27 TOTAL CPU TIME = 17.9 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 17.9 SECONDS, CPU UTILIZATION IS 100.06% $VIB IVIB= 1 IATOM= 3 ICOORD= 1 E= -76.3186389193 -3.414320551E-03 0.000000000E+00 2.037452214E-03-3.264027444E-04 0.000000000E+00 3.183793480E-04 3.740723295E-03 0.000000000E+00-2.355831562E-03 6.315217734E-03 1.473391816E-16-1.934012304E+00 1 ATOM 3 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O 0.000000 0.000000 0.247337 2 H -1.423495 0.000000 -0.874488 3 H 1.423495 0.010000 -0.874488 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 17.9 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 17.9 SECONDS, CPU UTILIZATION IS 100.06% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 1772823 119 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.50 TOTAL CPU TIME = 18.4 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 18.2 SECONDS, CPU UTILIZATION IS 101.04% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-06 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD 1 0 0 -76.056960334 -76.056960334 0.000750625 0.000000000 ---------------START SECOND ORDER SCF--------------- 2 1 0 -76.056964073 -0.000003739 0.000344567 0.000200676 3 2 0 -76.056964412 -0.000000339 0.000253849 0.000084161 4 3 0 -76.056964481 -0.000000069 0.000024969 0.000014510 5 4 0 -76.056964483 -0.000000002 0.000016434 0.000006972 6 5 0 -76.056964484 0.000000000 0.000002269 0.000001167 7 6 0 -76.056964484 0.000000000 0.000000397 0.000000644 8 7 0 -76.056964484 0.000000000 0.000000146 0.000000057 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.8 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0569644835 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.82 TOTAL CPU TIME = 19.3 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 19.2 SECONDS, CPU UTILIZATION IS 100.26% ---------------- ---------------------------------------------------- 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)= -76.0569644835 E(1)= 0.0 E(2)= -0.2616932541 E(MP2)= -76.3186577377 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.57 TOTAL CPU TIME = 19.8 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 19.8 SECONDS, CPU UTILIZATION IS 99.90% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.36 TOTAL CPU TIME = 21.2 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 21.1 SECONDS, CPU UTILIZATION IS 100.28% ..... DONE WITH MP2 2DM ..... STEP CPU TIME = 0.07 TOTAL CPU TIME = 21.3 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 21.1 SECONDS, CPU UTILIZATION IS 100.62% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 21.3 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 21.1 SECONDS, CPU UTILIZATION IS 100.66% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 1.26 TOTAL CPU TIME = 22.5 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 22.4 SECONDS, CPU UTILIZATION IS 100.54% $VIB IVIB= 1 IATOM= 3 ICOORD= 2 E= -76.3186577377 -1.211823029E-05-1.520458391E-07 2.169746251E-05-9.690859022E-06 0.000000000E+00 -6.075717906E-06 2.180908933E-05 1.488651567E-07-1.562174445E-05 -8.131805519E-06 8.627006873E-03-1.935588697E+00 1 ATOM 3 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 O 0.000000 0.000000 0.247337 2 H -1.423495 0.000000 -0.874488 3 H 1.423495 0.000000 -0.864488 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 22.5 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 22.4 SECONDS, CPU UTILIZATION IS 100.54% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 1106772 74 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.47 TOTAL CPU TIME = 23.0 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 23.0 SECONDS, CPU UTILIZATION IS 99.78% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-06 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD 1 0 0 -76.057090708 -76.057090708 0.000590341 0.000000000 ---------------START SECOND ORDER SCF--------------- 2 1 0 -76.057095650 -0.000004941 0.000232398 0.000206807 3 2 0 -76.057096038 -0.000000388 0.000114320 0.000092573 4 3 0 -76.057096125 -0.000000087 0.000018185 0.000015615 5 4 0 -76.057096129 -0.000000003 0.000008463 0.000004932 6 5 0 -76.057096129 0.000000000 0.000001332 0.000000771 7 6 0 -76.057096129 0.000000000 0.000000519 0.000000228 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.4 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0570961289 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.45 TOTAL CPU TIME = 23.4 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 23.4 SECONDS, CPU UTILIZATION IS 100.34% ---------------- ---------------------------------------------------- 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)= -76.0570961289 E(1)= 0.0 E(2)= -0.2615504724 E(MP2)= -76.3186466014 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.46 TOTAL CPU TIME = 23.9 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 24.0 SECONDS, CPU UTILIZATION IS 99.58% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 0.85 TOTAL CPU TIME = 24.8 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 24.6 SECONDS, CPU UTILIZATION IS 100.45% ..... DONE WITH MP2 2DM ..... STEP CPU TIME = 0.06 TOTAL CPU TIME = 24.8 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 24.6 SECONDS, CPU UTILIZATION IS 100.69% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 24.8 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 24.6 SECONDS, CPU UTILIZATION IS 100.77% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 1.25 TOTAL CPU TIME = 26.1 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 25.9 SECONDS, CPU UTILIZATION IS 100.62% $VIB IVIB= 1 IATOM= 3 ICOORD= 3 E= -76.3186466014 2.751193014E-03 0.000000000E+00-2.323934878E-03-3.368947440E-04 0.000000000E+00 8.637578696E-05-2.414298270E-03 0.000000000E+00 2.237559091E-03 1.810571869E-03 1.473669620E-16-1.931277020E+00 ...... END OF NUMERICAL HESSIAN CALCULATION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 26.1 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 25.9 SECONDS, CPU UTILIZATION IS 100.66% --------------- ENERGY GRADIENT --------------- ATOM E'X E'Y E'Z 1 O 0.000000000 0.000000000 0.000012928 2 H -0.000009889 0.000000000 -0.000006464 3 H 0.000009889 0.000000000 -0.000006464 ------------------------------- CARTESIAN FORCE CONSTANT MATRIX ------------------------------- 1 2 O H X Y Z X Y Z 1 O X 0.690088 0.000000-0.004567-0.341426-0.000606-0.271252 Y 0.000000 0.000031 0.001035-0.000459-0.000015-0.000517 Z-0.004567 0.001035 0.463303-0.203148-0.000438-0.232669 2 H X-0.341426-0.000459-0.203148 0.373083 0.000596 0.238678 Y-0.000606-0.000015-0.000438 0.000596 0.000015 0.000458 Z-0.271252-0.000517-0.232669 0.238678 0.000458 0.224402 3 H X-0.345050 0.000459 0.203148-0.031651 0.000010 0.032592 Y-0.000606-0.000015 0.000438 0.000010 0.000000 0.000019 Z 0.275819-0.000517-0.232669-0.032592-0.000019 0.009284 3 H X Y Z 3 H X 0.373083 0.000596-0.238678 Y 0.000596 0.000015-0.000458 Z-0.238678-0.000458 0.224402 ------------------------ ---------------- DIPOLE DERIVATIVE TENSOR (DEBYE/ANGSTROM) ------------------------ ---------------- ATOM MU-X MU-Y MU-Z O D/DX -2.386611174 0.000000000 -0.002242050 D/DY 0.000000000 -3.260460938 0.007289642 D/DZ 0.000000000 0.000000000 -1.621499250 H D/DX 1.193403107 0.000000000 -0.300252653 D/DY -0.001536688 1.630267908 -0.002357683 D/DZ -0.342148471 0.000000000 0.817146345 H D/DX 1.193403107 0.000000000 0.300252653 D/DY -0.001536688 1.630267908 0.002357683 D/DZ 0.342148471 0.000000000 0.817146345 -------------------------------------------------------- NORMAL COORDINATE ANALYSIS IN THE HARMONIC APPROXIMATION -------------------------------------------------------- ATOMIC WEIGHTS (AMU) 1 O 15.99491 2 H 1.00783 3 H 1.00783 MODES 1 TO 6 ARE TAKEN AS ROTATIONS AND TRANSLATIONS. FREQUENCIES IN CM**-1, IR INTENSITIES IN DEBYE**2/AMU-ANGSTROM**2, REDUCED MASSES IN AMU. 1 2 3 4 5 FREQUENCY: 110.37 8.44 2.72 19.14 20.39 REDUCED MASS: 1.49914 5.81363 5.46551 1.01263 1.14777 IR INTENSITY: 1.71018 0.00010 0.00436 0.01429 5.91715 1 O X 0.14787579 0.00150491 -0.00233780 0.00165426 -0.00504777 Y -0.00018994 -0.02814330 0.23155168 0.00090583 -0.09005610 Z 0.00046695 0.23315836 0.02826177 -0.01769001 -0.00021692 2 H X -0.25431051 0.00163156 -0.00482069 0.00391950 -0.00882101 Y 0.00418716 0.02756217 0.24233846 0.73874922 0.62199661 Z 0.50668925 0.23105109 0.03114518 -0.02204203 0.00295756 3 H X -0.25456321 0.00598915 -0.00432186 0.00484480 -0.00887434 Y 0.00164467 -0.08146103 0.26094745 -0.66386126 0.68997054 Z -0.50887347 0.23671420 0.02667817 -0.01503037 -0.00360922 TRANS. SAYVETZ X 1.85240425 0.03175123 -0.04660702 0.03529264 -0.09857248 Y 0.00283944 -0.50447010 4.21087239 0.08996264 -0.11820585 Z 0.00526744 4.20077246 0.51032029 -0.32031256 -0.00412646 TOTAL 1.85241391 4.23107404 4.24193886 0.33457284 0.15396813 ROT. SAYVETZ X 0.00623701 0.00239745 0.04034618 0.07337386 1.49815499 Y 2.26486219 -0.01275416 0.01089365 -0.01553715 0.01705167 Z -0.00364754 -0.15640837 0.02669708 -2.01223227 0.09751769 TOTAL 2.26487372 0.15694583 0.04959052 2.01362952 1.50142227 6 7 8 9 FREQUENCY: 52.32 1653.21 3843.36 3967.62 REDUCED MASS: 2.19445 1.08363 1.04504 1.08138 IR INTENSITY: 0.40814 1.52753 0.14083 1.29944 1 O X 0.18994161 0.00069471 -0.00008088 -0.06736758 Y 0.00082040 -0.00014841 -0.00010938 0.00000077 Z -0.00135227 -0.06831564 -0.04874571 0.00037590 2 H X 0.38631358 -0.41349261 0.57403421 0.52698505 Y 0.00993075 0.00021675 0.00094222 0.00093285 Z -0.24890319 0.53675723 0.39393601 0.41881480 3 H X 0.38592625 0.41455461 -0.56557931 0.53535222 Y 0.02703064 -0.00021481 -0.00092726 0.00094596 Z 0.24218955 0.53592778 0.38722315 -0.42483307 TRANS. SAYVETZ X 3.81638153 0.01218217 0.00722745 -0.00688828 Y 0.05037276 -0.00237191 -0.00173442 0.00190579 Z -0.02839556 -0.01162375 0.00758843 -0.00005282 TOTAL 3.81681958 0.01700420 0.01062207 0.00714725 ROT. SAYVETZ X 0.03546442 0.00029998 0.00023467 0.00188491 Y -1.09849247 0.00151872 0.00097875 0.00837885 Z 0.02453207 -0.00061912 -0.00268201 0.00001881 TOTAL 1.09933855 0.00166727 0.00286464 0.00858827 REFERENCE ON SAYVETZ CONDITIONS - A. SAYVETZ, J.CHEM.PHYS., 7, 383-389(1939). NOTE - THE MODES J,K ARE ORTHONORMALIZED ACCORDING TO SUM ON I M(I) * (X(I,J)*X(I,K) + Y(I,J)*Y(I,K) + Z(I,J)*Z(I,K)) = DELTA(J,K) ------------------------------- THERMOCHEMISTRY AT T= 298.15 K ------------------------------- USING IDEAL GAS, RIGID ROTOR, HARMONIC NORMAL MODE APPROXIMATIONS. P= 1.01325E+05 PASCAL. ALL FREQUENCIES ARE SCALED BY 1.00000 THE MOMENTS OF INERTIA ARE (IN AMU*BOHR**2) 2.25279 4.08439 6.33717 THE ROTATIONAL SYMMETRY NUMBER IS 2.0 THE ROTATIONAL CONSTANTS ARE (IN GHZ) 800.38151 441.45867 284.52563 THE HARMONIC ZERO POINT ENERGY IS (SCALED BY 1.000) 0.021561 HARTREE/MOLECULE 4732.096335 CM**-1/MOLECULE 13.529756 KCAL/MOL 56.608499 KJ/MOL Q LN Q ELEC. 1.00000E+00 0.000000 TRANS. 3.00431E+06 14.915558 ROT. 4.32198E+01 3.766298 VIB. 1.00034E+00 0.000343 TOT. 1.29890E+08 18.682200 E H G CV CP S KJ/MOL KJ/MOL KJ/MOL J/MOL-K J/MOL-K J/MOL-K ELEC. 0.000 0.000 0.000 0.000 0.000 0.000 TRANS. 3.718 6.197 -36.975 12.472 20.786 144.800 ROT. 3.718 3.718 -9.336 12.472 12.472 43.786 VIB. 56.615 56.615 56.608 0.182 0.182 0.026 TOTAL 64.052 66.531 10.296 25.125 33.439 188.612 E H G CV CP S KCAL/MOL KCAL/MOL KCAL/MOL CAL/MOL-K CAL/MOL-K CAL/MOL-K ELEC. 0.000 0.000 0.000 0.000 0.000 0.000 TRANS. 0.889 1.481 -8.837 2.981 4.968 34.608 ROT. 0.889 0.889 -2.231 2.981 2.981 10.465 VIB. 13.531 13.531 13.530 0.043 0.043 0.006 TOTAL 15.309 15.901 2.461 6.005 7.992 45.079 ......END OF NORMAL COORDINATE ANALYSIS...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 26.1 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 25.9 SECONDS, CPU UTILIZATION IS 100.66% 1025577 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Tue Jan 31 15:34:10 2006 DDI: 920 bytes (0.0 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 24.011718 + 2.085937 = 26.097655 ---------------------------------------- ddikick.x: exited gracefully. ----- accounting info ----- Tue Jan 31 15:34:13 JST 2006 Files used on the master node were: -rw-r--r-- 1 user chem 1964 Jan 31 15:33 /work/user/scr/f1_gms1.F05 -rw-r--r-- 1 user chem 13320888 Jan 31 15:34 /work/user/scr/f1_gms1.F08 -rw-r--r-- 1 user chem 314048 Jan 31 15:34 /work/user/scr/f1_gms1.F09 -rw-r--r-- 1 user chem 990264 Jan 31 15:34 /work/user/scr/f1_gms1.F10 -rw-r--r-- 1 user chem 2898708 Jan 31 15:34 /work/user/scr/f1_gms1.F16 0.041u 0.066s 0:29.26 0.3% 0+0k 0+0io 5192pf+0w