----- GAMESS execution script ----- This job is running on host maputo.ks.uiuc.edu under operating system Linux at Fri Jul 10 17:59:46 CDT 2009 Available scratch disk space (Kbyte units) at beginning of the job is Filesystem 1K-blocks Used Available Use% Mounted on /dev/mapper/VolGroup00-LogVol00 238193288 6330116 219763588 3% / cp ammonia_inversion.inp /tmp/gamess/ammonia_inversion.F05 unset echo echo saam saam echo ammonia_inversion ammonia_inversion setenv ERICFMT ~saam/local/gamess64/ericfmt.dat setenv MCPPATH ~saam/local/gamess64/mcpdata setenv EXTBAS /dev/null setenv NUCBAS /dev/null setenv IRCDATA /tmp/gamess/ammonia_inversion.irc setenv INPUT /tmp/gamess/ammonia_inversion.F05 setenv PUNCH /tmp/gamess/ammonia_inversion.dat setenv AOINTS /tmp/gamess/ammonia_inversion.F08 setenv MOINTS /tmp/gamess/ammonia_inversion.F09 setenv DICTNRY /tmp/gamess/ammonia_inversion.F10 setenv DRTFILE /tmp/gamess/ammonia_inversion.F11 setenv CIVECTR /tmp/gamess/ammonia_inversion.F12 setenv CASINTS /tmp/gamess/ammonia_inversion.F13 setenv CIINTS /tmp/gamess/ammonia_inversion.F14 setenv WORK15 /tmp/gamess/ammonia_inversion.F15 setenv WORK16 /tmp/gamess/ammonia_inversion.F16 setenv CSFSAVE /tmp/gamess/ammonia_inversion.F17 setenv FOCKDER /tmp/gamess/ammonia_inversion.F18 setenv WORK19 /tmp/gamess/ammonia_inversion.F19 setenv DASORT /tmp/gamess/ammonia_inversion.F20 setenv DFTINTS /tmp/gamess/ammonia_inversion.F21 setenv DFTGRID /tmp/gamess/ammonia_inversion.F22 setenv JKFILE /tmp/gamess/ammonia_inversion.F23 setenv ORDINT /tmp/gamess/ammonia_inversion.F24 setenv EFPIND /tmp/gamess/ammonia_inversion.F25 setenv PCMDATA /tmp/gamess/ammonia_inversion.F26 setenv PCMINTS /tmp/gamess/ammonia_inversion.F27 setenv SVPWRK1 /tmp/gamess/ammonia_inversion.F26 setenv SVPWRK2 /tmp/gamess/ammonia_inversion.F27 setenv MLTPL /tmp/gamess/ammonia_inversion.F28 setenv MLTPLT /tmp/gamess/ammonia_inversion.F29 setenv DAFL30 /tmp/gamess/ammonia_inversion.F30 setenv SOINTX /tmp/gamess/ammonia_inversion.F31 setenv SOINTY /tmp/gamess/ammonia_inversion.F32 setenv SOINTZ /tmp/gamess/ammonia_inversion.F33 setenv SORESC /tmp/gamess/ammonia_inversion.F34 setenv SIMEN /tmp/gamess/ammonia_inversion.simen setenv SIMCOR /tmp/gamess/ammonia_inversion.simcor setenv GCILIST /tmp/gamess/ammonia_inversion.F37 setenv HESSIAN /tmp/gamess/ammonia_inversion.F38 setenv SOCCDAT /tmp/gamess/ammonia_inversion.F40 setenv AABB41 /tmp/gamess/ammonia_inversion.F41 setenv BBAA42 /tmp/gamess/ammonia_inversion.F42 setenv BBBB43 /tmp/gamess/ammonia_inversion.F43 setenv MCQD50 /tmp/gamess/ammonia_inversion.F50 setenv MCQD51 /tmp/gamess/ammonia_inversion.F51 setenv MCQD52 /tmp/gamess/ammonia_inversion.F52 setenv MCQD53 /tmp/gamess/ammonia_inversion.F53 setenv MCQD54 /tmp/gamess/ammonia_inversion.F54 setenv MCQD55 /tmp/gamess/ammonia_inversion.F55 setenv MCQD56 /tmp/gamess/ammonia_inversion.F56 setenv MCQD57 /tmp/gamess/ammonia_inversion.F57 setenv MCQD58 /tmp/gamess/ammonia_inversion.F58 setenv MCQD59 /tmp/gamess/ammonia_inversion.F59 setenv MCQD60 /tmp/gamess/ammonia_inversion.F60 setenv MCQD61 /tmp/gamess/ammonia_inversion.F61 setenv MCQD62 /tmp/gamess/ammonia_inversion.F62 setenv MCQD63 /tmp/gamess/ammonia_inversion.F63 setenv MCQD64 /tmp/gamess/ammonia_inversion.F64 setenv NMRINT1 /tmp/gamess/ammonia_inversion.F61 setenv NMRINT2 /tmp/gamess/ammonia_inversion.F62 setenv NMRINT3 /tmp/gamess/ammonia_inversion.F63 setenv NMRINT4 /tmp/gamess/ammonia_inversion.F64 setenv NMRINT5 /tmp/gamess/ammonia_inversion.F65 setenv NMRINT6 /tmp/gamess/ammonia_inversion.F66 setenv DCPHFH2 /tmp/gamess/ammonia_inversion.F67 setenv DCPHF21 /tmp/gamess/ammonia_inversion.F68 setenv ELNUINT /tmp/gamess/ammonia_inversion.F67 setenv NUNUINT /tmp/gamess/ammonia_inversion.F68 setenv GVVPT /tmp/gamess/ammonia_inversion.F69 setenv NUMOIN /tmp/gamess/ammonia_inversion.F69 setenv NUMOCAS /tmp/gamess/ammonia_inversion.F70 setenv NUELMO /tmp/gamess/ammonia_inversion.F71 setenv NUELCAS /tmp/gamess/ammonia_inversion.F72 setenv FCIINF /tmp/gamess/ammonia_inversion.F90 setenv FCIINT /tmp/gamess/ammonia_inversion.F91 unset echo /home/saam/local/gamess64/ddikick.x /home/saam/local/gamess64/gamess.01.x ammonia_inversion -ddi 1 1 maputo.ks.uiuc.edu -scr /tmp/gamess Distributed Data Interface kickoff program. Initiating 1 compute processes on 1 nodes to run the following command: /home/saam/local/gamess64/gamess.01.x ammonia_inversion ****************************************************** * GAMESS VERSION = 24 MAR 2007 (R3) * * FROM IOWA STATE UNIVERSITY * * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, * * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, * * K.A.NGUYEN, S.J.SU, T.L.WINDUS, * * TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY * * J.COMPUT.CHEM. 14, 1347-1363(1993) * **************** 64 BIT LINUX VERSION **************** SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT CONTRIBUTIONS TO THE CODE: IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA, ROB BELL, PRADIPTA BANDYOPADHYAY, JONATHAN BENTZ, BRETT BODE, GALINA CHABAN, WEI CHEN, CHEOL HO CHOI, PAUL DAY, TIM DUDLEY, DMITRI FEDOROV, GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN, GRANT MERRILL, TAKESHI NAGATA, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON, MIKE PAK, JIM SHOEMAKER, LYUDMILA SLIPCHENKO, JIE SONG, 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, MAHITO CHIBA, SEIKEN TOKURA, NAOAKI KAWAKAMI UNIVERSITY OF SOUTHERN DENMARK: 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, MARTA WLOCH, JEFFREY R. GOUR, 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 UNIVERSITY OF NOTRE DAME: DAN CHIPMAN KYUSHU UNIVERSITY: FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI HIROTOSHI MORI AND EISAKU MIYOSHI PENNSYLVANIA STATE UNIVERSITY: TZVETELIN IORDANOV, CHET SWALINA, SHARON HAMMES-SCHIFFER EXECUTION OF GAMESS BEGUN Fri Jul 10 17:59:46 2009 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD> $CONTRL RUNTYP=SURFACE SCFTYP=RHF INPUT CARD> COORD=UNIQUE INPUT CARD> ICHARG=0 MULT=1 $END INPUT CARD> $SYSTEM MWORDS=1000 $END INPUT CARD> $BASIS GBASIS=N311 NGAUSS=6 INPUT CARD> NDFUNC=1 NPFUNC=1 NFFUNC=1 $END INPUT CARD> $DATA INPUT CARD>ammonia inversion INPUT CARD>C1 INPUT CARD> N 7 -0.01160000 1.00479996 0.00760000 INPUT CARD> H 1 0.00210000 -0.00410000 0.00200000 INPUT CARD> H 1 0.95080000 1.30789995 0.00000000 INPUT CARD> H 1 -0.41360000 1.29419994 -0.87150002 INPUT CARD> X 0 0.75386658 0.44959962 -1.18213322 INPUT CARD> $END INPUT CARD> $ZMAT INPUT CARD> DLC=.true. AUTO=.true. INPUT CARD> $END INPUT CARD> $GUESS GUESS=HUCKEL $END INPUT CARD> $SURF IGRP1(1)=1 IVEC1(1)=1,5 ORIG1=0 DISP1=0.05 NDISP1=20 $END 1000000000 WORDS OF MEMORY AVAILABLE BASIS OPTIONS ------------- GBASIS=N311 IGAUSS= 6 POLAR=POPN311 NDFUNC= 1 NFFUNC= 1 DIFFSP= F NPFUNC= 1 DIFFS= F RUN TITLE --------- ammonia inversion THE POINT GROUP OF THE MOLECULE IS C1 THE ORDER OF THE PRINCIPAL AXIS IS 0 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z N 7.0 -0.0219208215 1.8987965969 0.0143619175 H 1.0 0.0039684246 -0.0077478765 0.0037794520 H 1.0 1.7967514691 2.4715725249 0.0000000000 H 1.0 -0.7815906685 2.4456832599 -1.6468962361 X 0.0 1.4246012675 0.8496200860 -2.2339078668 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 N 2 H 3 H 4 H 5 X 1 N 0.0000000 1.0090085 * 1.0090298 * 1.0090457 * 1.5197538 * 2 H 1.0090085 * 0.0000000 1.6190675 * 1.6190712 * 1.4741668 * 3 H 1.0090298 * 1.6190675 * 0.0000000 1.6190390 * 1.4740764 * 4 H 1.0090457 * 1.6190712 * 1.6190390 * 0.0000000 1.4740492 * 5 X 1.5197538 * 1.4741668 * 1.4740764 * 1.4740492 * 0.0000000 * ... LESS THAN 3.000 ATOMIC BASIS SET ---------------- THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENT(S) N 1 S 1 6293.4800000 0.001969788147 1 S 2 949.0440000 0.014961285923 1 S 3 218.7760000 0.073500530843 1 S 4 63.6916000 0.248936765774 1 S 5 18.8282000 0.602459433142 1 S 6 2.7202300 0.256201758938 2 L 7 30.6331000 0.111906079519 0.038311918640 2 L 8 7.0261400 0.921666654920 0.237403115502 2 L 9 2.1120500 -0.002569191826 0.817592397779 3 L 10 0.6840090 1.000000000000 1.000000000000 4 L 11 0.2008780 1.000000000000 1.000000000000 5 D 12 0.9130000 1.000000000000 6 F 13 1.0000000 1.000000000000 H 7 S 14 33.8650000 0.025493814541 7 S 15 5.0947900 0.190373108582 7 S 16 1.1587900 0.852161486043 8 S 17 0.3258400 1.000000000000 9 S 18 0.1027410 1.000000000000 10 P 19 0.7500000 1.000000000000 H 11 S 20 33.8650000 0.025493814541 11 S 21 5.0947900 0.190373108582 11 S 22 1.1587900 0.852161486043 12 S 23 0.3258400 1.000000000000 13 S 24 0.1027410 1.000000000000 14 P 25 0.7500000 1.000000000000 H 15 S 26 33.8650000 0.025493814541 15 S 27 5.0947900 0.190373108582 15 S 28 1.1587900 0.852161486043 16 S 29 0.3258400 1.000000000000 17 S 30 0.1027410 1.000000000000 18 P 31 0.7500000 1.000000000000 X TOTAL NUMBER OF BASIS SET SHELLS = 18 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 47 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 = 5 THE NUCLEAR REPULSION ENERGY IS 11.9938215303 $CONTRL OPTIONS --------------- SCFTYP=RHF RUNTYP=SURFACE EXETYP=RUN MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE DFTTYP=NONE TDDFT =NONE MULT = 1 ICHARG= 0 NZVAR = 0 COORD =UNIQUE PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F ISPHER= -1 NOSYM = 0 MAXIT = 30 UNITS =ANGS PLTORB= F MOLPLT= F AIMPAC= F FRIEND= NPRINT= 7 IREST = 0 GEOM =INPUT NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06 $SYSTEM OPTIONS --------------- REPLICATED MEMORY= 1000000000 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= 1000000000 WORDS. TIMLIM= 525600.00 MINUTES, OR 365.00 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 ORBITAL PRINTING OPTION: NPREO= 1 47 2 1 ------------------------------- INTEGRAL TRANSFORMATION OPTIONS ------------------------------- NWORD = 0 CUTOFF = 1.0E-09 MPTRAN = 0 DIRTRF = F AOINTS =DUP ---------------------- INTEGRAL INPUT OPTIONS ---------------------- NOPK = 1 NORDER= 0 SCHWRZ= F ------------------------------------------ THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A = 47 ..... 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% --------------------------- POTENTIAL SURFACE MAP INPUT --------------------------- JOB 1 IS RUNTYP=ENERGY SCFTYP=RHF CITYP=NONE MPLEVL= 0 CCTYP=NONE DFTTYP=NONE COORD 1 LYING ALONG ATOM PAIR 1 5 HAS ORIGIN= 0.000, DISPLACEMENT= 0.050 AND 20 STEPS. GROUP 1 CONTAINS 1 ATOMS: 1 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z N 7.0 -0.0219208215 1.8987965969 0.0143619175 H 1.0 0.0039684246 -0.0077478765 0.0037794520 H 1.0 1.7967514691 2.4715725249 0.0000000000 H 1.0 -0.7815906685 2.4456832599 -1.6468962361 X 0.0 1.4246012675 0.8496200860 -2.2339078668 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 N 2 H 3 H 4 H 5 X 1 N 0.0000000 1.0090085 * 1.0090298 * 1.0090457 * 1.5197538 * 2 H 1.0090085 * 0.0000000 1.6190675 * 1.6190712 * 1.4741668 * 3 H 1.0090298 * 1.6190675 * 0.0000000 1.6190390 * 1.4740764 * 4 H 1.0090457 * 1.6190712 * 1.6190390 * 0.0000000 1.4740492 * 5 X 1.5197538 * 1.4741668 * 1.4740764 * 1.4740492 * 0.0000000 * ... LESS THAN 3.000 ******************** 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 19865 WORDS. SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 5 ORBITALS ARE OCCUPIED ( 1 CORE ORBITALS). 2=A 3=A 4=A 5=A 6=A 7=A 8=A 9=A 10=A 11=A 12=A 13=A 14=A 15=A ...... END OF INITIAL ORBITAL SELECTION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 50.00% ---------------------- 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 99271 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 = 34 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 214 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 776 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 2864 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC =13331 II,JST,KST,LST = 8 1 1 1 NREC = 2 INTLOC =11846 II,JST,KST,LST = 9 1 1 1 NREC = 3 INTLOC =11747 II,JST,KST,LST = 10 1 1 1 NREC = 4 INTLOC =13012 II,JST,KST,LST = 11 1 1 1 NREC = 8 INTLOC =11940 II,JST,KST,LST = 12 1 1 1 NREC = 10 INTLOC = 5286 II,JST,KST,LST = 13 1 1 1 NREC = 12 INTLOC = 631 II,JST,KST,LST = 14 1 1 1 NREC = 13 INTLOC =13076 II,JST,KST,LST = 15 1 1 1 NREC = 20 INTLOC = 4091 II,JST,KST,LST = 16 1 1 1 NREC = 22 INTLOC =11156 II,JST,KST,LST = 17 1 1 1 NREC = 25 INTLOC = 5931 II,JST,KST,LST = 18 1 1 1 NREC = 28 INTLOC = 3545 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 554590 37 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.15 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 94.12% -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 11.9938215303 MAXIT = 30 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T DENSITY MATRIX CONV= 1.00E-05 SOSCF WILL OPTIMIZE 210 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF STEP= 46961 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD 1 0 0 -55.9984906737 -55.9984906737 0.136455781 0.000000000 ---------------START SECOND ORDER SCF--------------- 2 1 0 -56.1994369328 -0.2009462591 0.047237375 0.045665687 3 2 0 -56.2100498288 -0.0106128960 0.036461614 0.011414643 4 3 0 -56.2113272710 -0.0012774423 0.003946528 0.003063422 5 4 0 -56.2113960143 -0.0000687433 0.001192926 0.001051853 6 5 0 -56.2114081740 -0.0000121597 0.000627720 0.000307765 7 6 0 -56.2114094438 -0.0000012698 0.000112769 0.000052823 8 7 0 -56.2114094753 -0.0000000316 0.000032719 0.000014457 9 8 0 -56.2114094794 -0.0000000041 0.000004558 0.000002181 10 9 0 -56.2114094795 0.0000000000 0.000001408 0.000000554 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.2 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -56.2114094795 AFTER 10 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -15.5275 -1.1372 -0.6229 -0.6229 -0.4240 A A A A A 1 N 1 S 0.557661 -0.107339 0.000001 0.000000 -0.034338 2 N 1 S 0.467978 -0.175852 0.000001 0.000000 -0.059527 3 N 1 X 0.001772 0.017477 0.062026 0.170349 -0.127851 4 N 1 Y -0.001286 -0.012679 0.193978 -0.023051 0.092751 5 N 1 Z -0.002755 -0.027159 -0.050633 0.120365 0.198705 6 N 1 S 0.005525 0.469045 -0.000003 -0.000001 0.178158 7 N 1 X -0.003264 0.029532 0.091654 0.251720 -0.186549 8 N 1 Y 0.002367 -0.021425 0.286636 -0.034062 0.135334 9 N 1 Z 0.005072 -0.045895 -0.074819 0.177860 0.289931 10 N 1 S 0.000290 0.346196 -0.000003 -0.000003 0.201134 11 N 1 X 0.000095 0.013146 0.061575 0.169122 -0.236770 12 N 1 Y -0.000069 -0.009537 0.192569 -0.022885 0.171765 13 N 1 Z -0.000147 -0.020431 -0.050265 0.119498 0.367985 14 N 1 XX -0.000519 0.006276 0.020089 0.024466 -0.002995 15 N 1 YY -0.000535 0.007562 -0.032122 0.004243 -0.000626 16 N 1 ZZ -0.000472 0.002438 0.012033 -0.028709 -0.010077 17 N 1 XY -0.000028 0.002271 0.008840 0.006463 0.004191 18 N 1 XZ -0.000061 0.004864 -0.000031 -0.014582 0.008980 19 N 1 YZ 0.000044 -0.003529 -0.010868 0.005896 -0.006514 20 N 1 XXX 0.001738 0.005117 0.004416 0.007875 -0.008307 21 N 1 YYY -0.001339 -0.006782 0.011032 -0.001354 0.008190 22 N 1 ZZZ -0.002587 -0.002563 -0.001821 0.004352 0.006437 23 N 1 XXY -0.000416 0.004122 0.003510 0.002565 -0.001383 24 N 1 XXZ -0.001138 -0.000214 -0.000004 0.004444 0.001716 25 N 1 YYX 0.000719 0.000019 0.002131 0.002386 -0.002108 26 N 1 YYZ -0.001110 0.000254 -0.002711 0.001980 0.003129 27 N 1 ZZX 0.000628 -0.004699 -0.001736 0.004404 0.004578 28 N 1 ZZY -0.000456 0.003391 0.001451 -0.003097 -0.003312 29 N 1 XYZ 0.000047 0.000758 0.001428 -0.001731 0.002533 30 H 2 S 0.000192 0.088469 -0.165362 0.021176 -0.042089 31 H 2 S 0.000127 0.083727 -0.245815 0.031479 -0.023333 32 H 2 S -0.000019 0.002351 -0.091009 0.011656 -0.027584 33 H 2 X 0.000017 0.001036 0.002926 0.013551 -0.010692 34 H 2 Y 0.000090 0.016639 -0.020619 0.002780 0.005863 35 H 2 Z -0.000029 -0.001883 -0.000389 0.008945 0.016648 36 H 3 S 0.000192 0.088466 0.101023 0.132617 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-0.049005 0.039056 -0.224900 43 H 4 S 2.208396 -1.393121 -0.152396 0.121043 -1.226777 44 H 4 S -0.519549 -0.040658 -0.105689 0.084252 -0.110048 45 H 4 X 0.514626 -0.692322 0.012031 0.423917 -0.280713 46 H 4 Y -0.363036 0.499992 0.436580 0.251646 0.201605 47 H 4 Z 1.112062 -0.451005 0.083613 -0.067836 -0.859373 31 32 33 34 35 3.3598 3.3598 3.8299 4.1159 4.1229 A A A A A 1 N 1 S 0.000011 0.000003 -0.047794 -0.024618 0.000006 2 N 1 S 0.000025 0.000008 -0.132153 -0.070710 0.000017 3 N 1 X -0.133704 0.319619 -0.215086 -0.074367 -0.149637 4 N 1 Y 0.302312 0.219058 0.156026 0.054285 0.027526 5 N 1 Z -0.227082 0.103417 0.334293 0.115565 -0.109181 6 N 1 S -0.000176 -0.000050 0.658302 0.287734 -0.000044 7 N 1 X -0.359812 0.860130 -0.448680 -0.151203 -0.209450 8 N 1 Y 0.813575 0.589527 0.325458 0.110147 0.038521 9 N 1 Z -0.611090 0.278304 0.697372 0.234991 -0.152868 10 N 1 S -0.000327 -0.000098 1.387907 1.360247 -0.000349 11 N 1 X -0.282676 0.675773 -0.021740 0.213310 -0.007975 12 N 1 Y 0.639191 0.463165 0.015766 -0.154708 0.001499 13 N 1 Z -0.480139 0.218643 0.033803 -0.331519 -0.005683 14 N 1 XX 0.084965 0.879412 -0.102913 -0.099106 0.308794 15 N 1 YY -0.794235 -0.554734 -0.065989 -0.124716 0.056763 16 N 1 ZZ 0.709273 -0.324674 -0.213092 -0.020154 -0.365488 17 N 1 XY -0.188103 0.435988 0.065216 -0.046991 -0.041503 18 N 1 XZ 0.405439 -0.158929 0.139673 -0.100147 -0.168591 19 N 1 YZ -0.268693 0.162291 -0.101347 0.073031 0.019501 20 N 1 XXX 0.184719 -0.593618 0.555708 0.469435 0.702219 21 N 1 YYY -0.565672 -0.407780 -0.397725 -0.207818 -0.054009 22 N 1 ZZZ 0.398761 -0.181984 -1.084918 -0.325102 0.788787 23 N 1 XXY -0.150229 -0.209525 -0.190621 -0.403586 -0.654992 24 N 1 XXZ 0.165598 -0.089337 -0.526863 -0.065159 -0.204594 25 N 1 YYX 0.075989 -0.199768 0.253132 0.306706 0.518140 26 N 1 YYZ 0.149497 -0.053642 -0.389695 -0.501718 0.287001 27 N 1 ZZX 0.176690 -0.200303 0.527561 -0.291028 0.103202 28 N 1 ZZY -0.222525 -0.063417 -0.382945 0.210629 0.439831 29 N 1 XYZ -0.048905 0.017161 0.241626 -0.763862 0.354182 30 H 2 S 0.307373 0.218481 -0.055480 0.019166 0.012463 31 H 2 S 0.475298 0.337808 -0.653845 -0.653885 -0.138684 32 H 2 S 0.300431 0.213558 -0.011072 -0.007049 0.042986 33 H 2 X -0.036862 0.049609 -0.043503 -0.163362 -0.174244 34 H 2 Y 0.608460 0.433232 -0.420354 -0.262402 -0.104346 35 H 2 Z -0.030768 0.026541 0.074710 0.259869 -0.078958 36 H 3 S 0.035556 -0.375342 -0.055460 0.018972 0.057547 37 H 3 S 0.055073 -0.580360 -0.653802 -0.651755 -0.640546 38 H 3 S 0.034734 -0.366917 -0.011062 -0.007703 0.198351 39 H 3 X -0.085730 0.704675 0.385629 0.196878 0.398781 40 H 3 Y 0.036548 0.237277 0.173160 0.237407 0.308693 41 H 3 Z -0.040108 0.004458 0.073799 0.258637 0.041008 42 H 4 S -0.342773 0.156903 -0.055444 0.018974 -0.070044 43 H 4 S -0.529977 0.242669 -0.653782 -0.651688 0.779716 44 H 4 S -0.335102 0.153376 -0.011053 -0.007714 -0.241331 45 H 4 X -0.263141 0.167675 -0.231525 -0.320778 0.303097 46 H 4 Y 0.227049 -0.038633 0.166955 0.232190 -0.301488 47 H 4 Z -0.584127 0.267349 -0.320392 -0.071982 0.422551 36 37 38 39 40 4.1229 4.4687 4.4687 4.5010 4.5942 A A A A A 1 N 1 S -0.000038 0.000000 0.000003 0.000000 -0.115337 2 N 1 S -0.000111 0.000001 0.000010 0.000000 -0.442469 3 N 1 X -0.061557 -0.105991 0.037161 -0.000111 -0.014580 4 N 1 Y -0.172032 0.012842 0.120309 -0.000030 0.010571 5 N 1 Z 0.040995 -0.074198 -0.032261 -0.000057 0.022667 6 N 1 S 0.000412 0.000015 0.000002 0.000000 1.252428 7 N 1 X -0.086238 -0.128778 0.045143 -0.000125 -0.059288 8 N 1 Y -0.240716 0.015604 0.146127 -0.000034 0.043020 9 N 1 Z 0.057510 -0.090163 -0.039202 -0.000064 0.092133 10 N 1 S 0.002129 -0.000040 -0.000131 0.000000 0.968995 11 N 1 X -0.002902 0.300028 -0.105248 0.000409 -0.002599 12 N 1 Y -0.009330 -0.036354 -0.340726 0.000100 0.001873 13 N 1 Z 0.001625 0.210034 0.091377 0.000217 0.004038 14 N 1 XX 0.200565 0.172955 -0.212636 0.000206 -1.074146 15 N 1 YY -0.337320 0.038254 0.303880 -0.000061 -1.060666 16 N 1 ZZ 0.136342 -0.211193 -0.091169 -0.000144 -1.114563 17 N 1 XY 0.135338 0.170151 -0.035980 0.000141 0.023918 18 N 1 XZ -0.085617 -0.118035 -0.082619 -0.000077 0.051272 19 N 1 YZ -0.211150 0.109111 0.002735 0.000074 -0.037185 20 N 1 XXX 0.000383 0.306930 0.294262 -0.474706 0.375753 21 N 1 YYY 0.386861 -0.031573 -0.399833 0.020692 -0.593025 22 N 1 ZZZ -0.297113 -0.546290 -0.235063 0.000740 -0.098427 23 N 1 XXY 0.408602 -0.101972 -0.545082 0.367403 0.481834 24 N 1 XXZ -0.322434 1.098208 -0.222826 -0.580068 0.038726 25 N 1 YYX -0.067118 0.576508 -0.706668 0.921699 -0.068725 26 N 1 YYZ 0.293056 0.528865 0.926978 0.579793 0.138054 27 N 1 ZZX 0.709565 0.289001 -0.135970 -0.283431 -0.464218 28 N 1 ZZY 0.869994 -0.010435 -0.368451 -0.394796 0.334757 29 N 1 XYZ -0.283390 -0.007259 -0.267986 -0.223238 0.167974 30 H 2 S -0.073603 -0.002477 -0.021311 0.000000 -0.321110 31 H 2 S 0.818981 -0.094235 -0.812979 0.000209 0.431836 32 H 2 S -0.253852 0.013176 0.113635 -0.000026 -0.223850 33 H 2 X 0.055179 -0.219241 0.264615 -0.316283 0.030233 34 H 2 Y 0.606423 -0.063500 -0.526091 -0.003045 0.228822 35 H 2 Z -0.155757 -0.199421 -0.343161 -0.201890 -0.050931 36 H 3 S 0.047650 -0.017247 0.012790 0.000013 -0.321125 37 H 3 S -0.531257 -0.656939 0.488184 -0.000886 0.431773 38 H 3 S 0.164132 0.091843 -0.068221 0.000107 -0.223820 39 H 3 X 0.394673 0.418038 -0.405010 0.096826 -0.207845 40 H 3 Y 0.055094 0.092950 0.225772 -0.300599 -0.100468 41 H 3 Z 0.169538 -0.387691 0.089673 0.201771 -0.050434 42 H 4 S 0.026052 0.019706 0.008507 -0.000014 -0.321137 43 H 4 S -0.290737 0.751219 0.324925 0.000677 0.431731 44 H 4 S 0.089677 -0.105018 -0.045402 -0.000081 -0.223807 45 H 4 X -0.233742 -0.150400 0.123482 0.219408 0.134541 46 H 4 Y -0.054385 -0.035320 0.245429 0.303635 -0.097018 47 H 4 Z -0.156888 0.620947 0.268138 0.000091 0.168238 41 42 43 44 45 5.1209 5.1210 5.9655 11.9948 12.0425 A A A A A 1 N 1 S -0.000010 0.000012 0.116821 0.007203 0.000000 2 N 1 S -0.000037 0.000046 0.476460 0.022464 -0.000001 3 N 1 X -0.198959 -0.108203 -0.071203 1.629159 -2.633275 4 N 1 Y 0.064423 -0.235386 0.051665 -1.181896 0.375203 5 N 1 Z -0.158096 0.040263 0.110645 -2.532153 -1.869347 6 N 1 S 0.000154 -0.000184 -1.502023 -0.059885 -0.000004 7 N 1 X -0.151280 -0.082245 0.052137 -5.392151 8.706091 8 N 1 Y 0.048978 -0.178896 -0.037858 3.911806 -1.240491 9 N 1 Z -0.120217 0.030605 -0.080984 8.380867 6.180411 10 N 1 S -0.000052 0.000055 1.236555 0.376536 -0.000008 11 N 1 X -0.043027 -0.023373 0.192544 0.148661 -0.210435 12 N 1 Y 0.013933 -0.050877 -0.139661 -0.107842 0.029985 13 N 1 Z -0.034159 0.008679 -0.299255 -0.231059 -0.149387 14 N 1 XX 0.596753 0.877856 1.535374 0.126718 -0.124323 15 N 1 YY 0.324057 -1.110193 1.639213 0.138754 -0.027098 16 N 1 ZZ -0.921082 0.232677 1.225778 0.090812 0.151398 17 N 1 XY 0.467834 0.273694 0.183228 0.021254 -0.075751 18 N 1 XZ -0.498200 0.131063 0.392371 0.045523 0.080733 19 N 1 YZ 0.360513 -0.081202 -0.284696 -0.033031 -0.053761 20 N 1 XXX 1.024430 1.057148 0.865032 3.027419 -4.889238 21 N 1 YYY -0.449430 1.593637 -1.039153 -2.234723 0.701351 22 N 1 ZZZ 1.093730 -0.275772 -0.660297 -4.636719 -3.479598 23 N 1 XXY 0.420150 0.374638 0.494544 -0.909793 0.262926 24 N 1 XXZ 0.172230 -0.110015 -0.177627 -2.061703 -1.546817 25 N 1 YYX 0.111289 -0.010130 0.082734 1.325481 -2.154804 26 N 1 YYZ 0.043291 0.051379 -0.089660 -2.056618 -1.529297 27 N 1 ZZX 0.632195 -0.256324 -0.501184 1.264891 -2.194939 28 N 1 ZZY -0.502971 -0.006917 0.361114 -0.917858 0.350534 29 N 1 XYZ -0.285608 0.046883 0.146070 0.008131 0.025543 30 H 2 S -0.303983 1.072357 -0.756227 -0.087570 0.024042 31 H 2 S -0.090183 0.318290 -0.855048 -0.180138 0.016685 32 H 2 S -0.010728 0.037818 0.010168 -0.013021 0.005939 33 H 2 X 0.070722 0.036500 -0.014556 -0.012835 0.014951 34 H 2 Y -0.269497 0.953651 -0.878355 -0.147689 0.032497 35 H 2 Z 0.058939 -0.025235 0.036589 0.022414 0.011285 36 H 3 S -0.776624 -0.799470 -0.756039 -0.087556 0.143121 37 H 3 S -0.230417 -0.237382 -0.854983 -0.180130 0.099316 38 H 3 S -0.027417 -0.028187 0.010168 -0.013022 0.035362 39 H 3 X 0.669332 0.655012 0.829491 0.136254 -0.181713 40 H 3 Y 0.173625 0.285290 0.289067 0.058504 -0.063914 41 H 3 Z 0.062572 -0.007290 0.034790 0.022096 0.013136 42 H 4 S 1.080629 -0.272911 -0.755907 -0.087554 -0.167139 43 H 4 S 0.320751 -0.081095 -0.854925 -0.180129 -0.115982 44 H 4 S 0.038132 -0.009611 0.010167 -0.013024 -0.041301 45 H 4 X 0.433120 -0.053443 -0.384337 -0.078158 -0.080085 46 H 4 Y -0.284006 0.149106 0.276844 0.056350 0.066588 47 H 4 Z 0.810714 -0.204916 -0.740472 -0.114861 -0.199658 46 47 12.0425 41.0292 A A 1 N 1 S 0.000000 -2.227368 2 N 1 S 0.000001 2.647171 3 N 1 X -0.976758 0.018152 4 N 1 Y -3.002918 -0.013169 5 N 1 Z 0.773193 -0.028210 6 N 1 S 0.000009 -1.068390 7 N 1 X 3.229338 -0.050165 8 N 1 Y 9.928188 0.036386 9 N 1 Z -2.556320 0.077968 10 N 1 S -0.000009 -0.103688 11 N 1 X -0.078060 0.027966 12 N 1 Y -0.239980 -0.020285 13 N 1 Z 0.061794 -0.043465 14 N 1 XX -0.129247 0.668797 15 N 1 YY 0.191558 0.683120 16 N 1 ZZ -0.062297 0.626059 17 N 1 XY -0.037555 0.025296 18 N 1 XZ -0.027397 0.054175 19 N 1 YZ 0.029692 -0.039309 20 N 1 XXX -1.850783 0.133621 21 N 1 YYY -5.605019 -0.134890 22 N 1 ZZZ 1.438996 -0.144398 23 N 1 XXY -2.473017 0.028145 24 N 1 XXZ 0.636138 -0.053690 25 N 1 YYX -0.800528 0.031707 26 N 1 YYZ 0.636509 -0.045691 27 N 1 ZZX -0.762997 -0.022373 28 N 1 ZZY -2.447855 0.016002 29 N 1 XYZ -0.011867 0.013271 30 H 2 S -0.179167 -0.083245 31 H 2 S -0.124325 -0.189819 32 H 2 S -0.044258 0.054567 33 H 2 X 0.009729 -0.002887 34 H 2 Y -0.240964 -0.169747 35 H 2 Z -0.006723 0.007186 36 H 3 S 0.110393 -0.083233 37 H 3 S 0.076612 -0.189805 38 H 3 S 0.027273 0.054559 39 H 3 X -0.146363 0.160295 40 H 3 Y -0.029942 0.055939 41 H 3 Z -0.002890 0.006840 42 H 4 S 0.068752 -0.083223 43 H 4 S 0.047716 -0.189794 44 H 4 S 0.016988 0.054555 45 H 4 X 0.045053 -0.074383 46 H 4 Y -0.010645 0.053579 47 H 4 Z 0.082107 -0.143053 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.21 TOTAL CPU TIME = 0.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.4 SECONDS, CPU UTILIZATION IS 100.00% ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -99.7413914117 TWO ELECTRON ENERGY = 31.5361604019 NUCLEAR REPULSION ENERGY = 11.9938215303 ------------------ TOTAL ENERGY = -56.2114094795 ELECTRON-ELECTRON POTENTIAL ENERGY = 31.5361604019 NUCLEUS-ELECTRON POTENTIAL ENERGY = -155.9402760435 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 11.9938215303 ------------------ TOTAL POTENTIAL ENERGY = -112.4102941113 TOTAL KINETIC ENERGY = 56.1988846319 VIRIAL RATIO (V/T) = 2.0002228665 --------------------------------------- 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 1.999872 1.458791 1.145383 1.145392 1.911241 2 0.000043 0.180411 0.552721 0.017001 0.029587 3 0.000043 0.180403 0.211358 0.358387 0.029586 4 0.000043 0.180394 0.090538 0.479221 0.029587 5 0.000000 0.000000 0.000000 0.000000 0.000000 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 N 1 S 1.09442 1.03856 2 N 1 S 0.90011 0.92115 3 N 1 X 0.24592 0.23298 4 N 1 Y 0.23541 0.22229 5 N 1 Z 0.27733 0.26498 6 N 1 S 0.83910 0.45743 7 N 1 X 0.56821 0.33576 8 N 1 Y 0.55048 0.32506 9 N 1 Z 0.62123 0.36829 10 N 1 S 0.70814 0.35298 11 N 1 X 0.46588 0.41038 12 N 1 Y 0.41247 0.38157 13 N 1 Z 0.62543 0.49699 14 N 1 XX 0.01460 0.17093 15 N 1 YY 0.01786 0.17442 16 N 1 ZZ 0.00655 0.16290 17 N 1 XY 0.00158 0.00340 18 N 1 XZ 0.00268 0.00421 19 N 1 YZ 0.00155 0.00229 20 N 1 XXX 0.01941 0.22284 21 N 1 YYY 0.02193 0.22334 22 N 1 ZZZ 0.01293 0.23279 23 N 1 XXY 0.00278 0.08541 24 N 1 XXZ 0.00441 0.10239 25 N 1 YYX 0.00397 0.08882 26 N 1 YYZ 0.00467 0.09817 27 N 1 ZZX 0.00091 0.09078 28 N 1 ZZY 0.00055 0.08239 29 N 1 XYZ 0.00016 0.00044 30 H 2 S 0.26609 0.24473 31 H 2 S 0.41343 0.35300 32 H 2 S 0.06154 0.13858 33 H 2 X 0.00927 0.01869 34 H 2 Y 0.01850 0.03831 35 H 2 Z 0.01093 0.02549 36 H 3 S 0.26609 0.24167 37 H 3 S 0.41344 0.35220 38 H 3 S 0.06155 0.13864 39 H 3 X 0.01851 0.03780 40 H 3 Y 0.00926 0.01980 41 H 3 Z 0.01093 0.02552 42 H 4 S 0.26608 0.23740 43 H 4 S 0.41345 0.35107 44 H 4 S 0.06156 0.13872 45 H 4 X 0.01023 0.02440 46 H 4 Y 0.00920 0.01936 47 H 4 Z 0.01927 0.04068 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 6.5243417 2 0.3787840 0.4736797 3 0.3787783 -0.0363505 0.4737030 4 0.3787760 -0.0363509 -0.0363547 0.4737111 5 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 N 7.660680 -0.660680 7.553937 -0.553937 2 H 0.779762 0.220238 0.818798 0.181202 3 H 0.779776 0.220224 0.815631 0.184369 4 H 0.779781 0.220219 0.811634 0.188366 5 X 0.000000 0.000000 0.000000 0.000000 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 1.009 0.949 1 3 1.009 0.949 1 4 1.009 0.949 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 N 2.846 2.846 0.000 2 H 0.951 0.951 0.000 3 H 0.951 0.951 0.000 4 H 0.951 0.951 0.000 5 X 0.000 0.000 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.042295 1.852220 -0.085447 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.881613 -0.639517 -1.370203 1.750337 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.4 SECONDS, CPU UTILIZATION IS 97.37% ---- SURFACE MAPPING GEOMETRY ---- COORD 1= 0.000 COORD 2= 0.000 HAS ENERGY VALUE -56.211409 N -0.01160 1.00480 0.00760 H 0.00210 -0.00410 0.00200 H 0.95080 1.30790 0.00000 H -0.41360 1.29420 -0.87150 0.75387 0.44960 -1.18213 ---------------------------------- ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z N 7.0 0.0256698502 1.8642786208 -0.0596063059 H 1.0 0.0039684246 -0.0077478765 0.0037794520 H 1.0 1.7967514691 2.4715725249 0.0000000000 H 1.0 -0.7815906685 2.4456832599 -1.6468962361 X 0.0 1.4246012675 0.8496200860 -2.2339078668 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 N 2 H 3 H 4 H 5 X 1 N 0.0000000 0.9912681 * 0.9912846 * 0.9912989 * 1.4697538 * 2 H 0.9912681 * 0.0000000 1.6190675 * 1.6190712 * 1.4741668 * 3 H 0.9912846 * 1.6190675 * 0.0000000 1.6190390 * 1.4740764 * 4 H 0.9912989 * 1.6190712 * 1.6190390 * 0.0000000 1.4740492 * 5 X 1.4697538 * 1.4741668 * 1.4740764 * 1.4740492 * 0.0000000 * ... LESS THAN 3.000 ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.4 SECONDS, CPU UTILIZATION IS 97.37% -------------------- 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 99271 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 = 34 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 214 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 776 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 2864 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC =13331 II,JST,KST,LST = 8 1 1 1 NREC = 2 INTLOC =11846 II,JST,KST,LST = 9 1 1 1 NREC = 3 INTLOC =11757 II,JST,KST,LST = 10 1 1 1 NREC = 4 INTLOC =13117 II,JST,KST,LST = 11 1 1 1 NREC = 8 INTLOC =12060 II,JST,KST,LST = 12 1 1 1 NREC = 10 INTLOC = 5406 II,JST,KST,LST = 13 1 1 1 NREC = 12 INTLOC = 751 II,JST,KST,LST = 14 1 1 1 NREC = 13 INTLOC =13206 II,JST,KST,LST = 15 1 1 1 NREC = 20 INTLOC = 4221 II,JST,KST,LST = 16 1 1 1 NREC = 22 INTLOC =11286 II,JST,KST,LST = 17 1 1 1 NREC = 25 INTLOC = 6061 II,JST,KST,LST = 18 1 1 1 NREC = 28 INTLOC = 3675 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 554720 37 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.12 TOTAL CPU TIME = 0.5 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.5 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 12.1909614461 MAXIT = 30 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T DENSITY MATRIX CONV= 1.00E-05 SOSCF WILL OPTIMIZE 210 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF STEP= 46961 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -56.2104840072 -56.2104840072 0.011340872 0.012466522 2 1 0 -56.2112853151 -0.0008013080 0.008397642 0.003507884 3 2 0 -56.2113790224 -0.0000937073 0.000839654 0.001050803 4 3 0 -56.2113876864 -0.0000086640 0.000801681 0.000323186 5 4 0 -56.2113886658 -0.0000009794 0.000206665 0.000073312 6 5 0 -56.2113887212 -0.0000000554 0.000032751 0.000017143 7 6 0 -56.2113887261 -0.0000000049 0.000012055 0.000005026 8 7 0 -56.2113887263 -0.0000000002 0.000003276 0.000001439 9 8 0 -56.2113887263 0.0000000000 0.000000280 0.000000172 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.2 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -56.2113887263 AFTER 9 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -15.5184 -1.1407 -0.6338 -0.6338 -0.4163 A A A A A 1 N 1 S 0.557619 -0.107854 0.000001 0.000000 -0.030635 2 N 1 S 0.467923 -0.176590 0.000001 0.000000 -0.053165 3 N 1 X 0.001604 0.016120 0.062642 0.171266 -0.129493 4 N 1 Y -0.001163 -0.011695 0.195091 -0.023471 0.093942 5 N 1 Z -0.002493 -0.025051 -0.050758 0.121151 0.201255 6 N 1 S 0.005777 0.469280 -0.000004 -0.000001 0.157536 7 N 1 X -0.002932 0.027345 0.092628 0.253248 -0.189492 8 N 1 Y 0.002127 -0.019838 0.288478 -0.034706 0.137470 9 N 1 Z 0.004557 -0.042495 -0.075054 0.179145 0.294505 10 N 1 S 0.000359 0.344736 -0.000004 -0.000003 0.176711 11 N 1 X 0.000092 0.011963 0.061202 0.167338 -0.241900 12 N 1 Y -0.000067 -0.008678 0.190607 -0.022933 0.175488 13 N 1 Z -0.000143 -0.018591 -0.049590 0.118373 0.375958 14 N 1 XX -0.000584 0.006752 0.020512 0.023237 -0.003106 15 N 1 YY -0.000598 0.008447 -0.032005 0.004308 -0.001093 16 N 1 ZZ -0.000544 0.001693 0.011492 -0.027544 -0.009126 17 N 1 XY -0.000024 0.002994 0.007987 0.008423 0.003562 18 N 1 XZ -0.000051 0.006413 0.001445 -0.014190 0.007633 19 N 1 YZ 0.000037 -0.004653 -0.008963 0.006870 -0.005537 20 N 1 XXX 0.001576 0.005192 0.004334 0.007755 -0.008356 21 N 1 YYY -0.001229 -0.007106 0.011222 -0.001392 0.008254 22 N 1 ZZZ -0.002331 -0.002466 -0.001494 0.003590 0.006042 23 N 1 XXY -0.000349 0.004608 0.003644 0.002935 -0.001421 24 N 1 XXZ -0.001022 -0.000138 0.000350 0.005349 0.001451 25 N 1 YYX 0.000641 -0.000147 0.002678 0.002459 -0.002107 26 N 1 YYZ -0.000988 0.000544 -0.003515 0.002174 0.003134 27 N 1 ZZX 0.000550 -0.004950 -0.002113 0.004580 0.005153 28 N 1 ZZY -0.000399 0.003571 0.001169 -0.003459 -0.003730 29 N 1 XYZ 0.000059 0.001128 0.001805 -0.001985 0.003010 30 H 2 S 0.000198 0.089596 -0.167524 0.021700 -0.037428 31 H 2 S 0.000101 0.083092 -0.240943 0.031211 -0.017173 32 H 2 S -0.000020 0.001984 -0.085424 0.011066 -0.023492 33 H 2 X 0.000019 0.001322 0.002081 0.013116 -0.010827 34 H 2 Y 0.000088 0.015988 -0.019483 0.002658 0.007118 35 H 2 Z -0.000032 -0.002321 0.000807 0.008445 0.016839 36 H 3 S 0.000198 0.089593 0.102558 0.134228 -0.037427 37 H 3 S 0.000101 0.083091 0.147509 0.193060 -0.017172 38 H 3 S -0.000020 0.001985 0.052297 0.068454 -0.023492 39 H 3 X -0.000078 -0.014772 -0.014624 -0.012477 -0.010127 40 H 3 Y -0.000046 -0.006270 0.006514 -0.012278 0.008085 41 H 3 Z -0.000031 -0.002287 -0.006557 0.005417 0.016838 42 H 4 S 0.000198 0.089590 0.064970 -0.155930 -0.037428 43 H 4 S 0.000101 0.083089 0.093448 -0.224277 -0.017173 44 H 4 S -0.000020 0.001985 0.033130 -0.079523 -0.023494 45 H 4 X 0.000062 0.008374 0.011478 -0.003548 -0.011134 46 H 4 Y -0.000045 -0.006037 0.009653 0.010019 0.008075 47 H 4 Z 0.000058 0.012497 0.006613 -0.015920 0.016194 6 7 8 9 10 0.1580 0.2316 0.2316 0.5277 0.5278 A A A A A 1 N 1 S -0.041970 0.000001 0.000000 0.000001 0.000001 2 N 1 S -0.079817 0.000002 0.000000 0.000001 0.000001 3 N 1 X 0.023912 0.007100 -0.096983 0.058258 0.020712 4 N 1 Y -0.017343 0.103475 -0.016467 -0.007358 0.066214 5 N 1 Z -0.037167 -0.043731 -0.054715 0.040921 -0.017582 6 N 1 S 0.106052 -0.000001 0.000001 -0.000001 -0.000004 7 N 1 X 0.034385 0.009455 -0.129171 0.103221 0.036699 8 N 1 Y -0.024940 0.137816 -0.021932 -0.013037 0.117328 9 N 1 Z -0.053445 -0.058245 -0.072875 0.072501 -0.031151 10 N 1 S 1.429510 -0.000052 -0.000013 0.000041 -0.000122 11 N 1 X 0.108395 0.044615 -0.609359 1.209682 0.430103 12 N 1 Y -0.078617 0.650165 -0.103471 -0.152790 1.375094 13 N 1 Z -0.168481 -0.274774 -0.343780 0.849649 -0.365073 14 N 1 XX -0.034107 -0.003450 0.000157 0.011762 0.005630 15 N 1 YY -0.033420 0.003259 -0.000378 0.001304 -0.011243 16 N 1 ZZ -0.036159 0.000197 0.000223 -0.013065 0.005609 17 N 1 XY 0.001215 0.003254 0.005809 -0.003368 0.005488 18 N 1 XZ 0.002601 -0.004328 0.000742 -0.006104 -0.004217 19 N 1 YZ -0.001888 -0.003223 0.004508 -0.000797 -0.009072 20 N 1 XXX 0.007580 -0.002073 0.028238 0.008010 0.007065 21 N 1 YYY -0.010183 -0.028859 0.004593 -0.001935 0.016367 22 N 1 ZZZ -0.004000 0.014340 0.017941 -0.000739 0.000343 23 N 1 XXY 0.006365 -0.013350 0.000516 0.009829 0.003337 24 N 1 XXZ -0.000451 0.005949 0.003624 0.012123 0.003242 25 N 1 YYX -0.000072 0.000858 0.011812 0.000884 0.006098 26 N 1 YYZ 0.000555 0.002743 0.007251 0.001930 -0.009317 27 N 1 ZZX -0.006711 -0.002613 0.012246 0.006966 -0.008963 28 N 1 ZZY 0.004841 -0.014025 0.003841 -0.009583 -0.004145 29 N 1 XYZ 0.001671 0.001621 0.000588 -0.005984 0.005748 30 H 2 S -0.023262 0.014486 -0.002170 -0.009468 0.078674 31 H 2 S 0.006107 -0.169100 0.025338 -0.195301 1.623073 32 H 2 S -0.725471 1.918508 -0.287465 0.045456 -0.377671 33 H 2 X 0.000871 -0.000357 -0.000313 0.015004 0.004072 34 H 2 Y -0.000347 -0.023363 0.003497 -0.007557 0.064095 35 H 2 Z -0.001358 0.000807 -0.000355 0.010298 -0.003330 36 H 3 S -0.023262 -0.005362 0.013635 -0.063403 -0.047532 37 H 3 S 0.006111 0.062606 -0.159108 -1.307838 -0.980612 38 H 3 S -0.725485 -0.710274 1.805212 0.304429 0.228196 39 H 3 X 0.000601 -0.008281 0.020746 0.051275 0.032589 40 H 3 Y -0.000721 -0.002497 0.007286 0.009112 0.025126 41 H 3 Z -0.001358 -0.000509 0.000662 0.009428 -0.005236 42 H 4 S -0.023263 -0.009125 -0.011466 0.072872 -0.031134 43 H 4 S 0.006112 0.106487 0.133767 1.503137 -0.642319 44 H 4 S -0.725499 -1.208172 -1.517732 -0.349918 0.149484 45 H 4 X 0.000989 0.006566 0.007845 0.031580 -0.001866 46 H 4 Y -0.000717 -0.004316 -0.005980 -0.013915 0.022032 47 H 4 Z -0.001109 0.012454 0.015645 0.049006 -0.020965 11 12 13 14 15 0.6502 0.8110 0.9562 0.9562 1.0302 A A A A A 1 N 1 S -0.044665 -0.002833 -0.000002 0.000003 0.095177 2 N 1 S -0.068829 -0.008181 -0.000003 0.000005 0.131172 3 N 1 X 0.000599 0.154044 -0.240444 -0.132041 0.002620 4 N 1 Y -0.000426 -0.111749 0.079207 -0.284767 -0.001885 5 N 1 Z -0.000936 -0.239415 -0.191676 0.047959 -0.004084 6 N 1 S 0.148669 0.062850 0.000043 -0.000059 -1.437496 7 N 1 X 0.007942 0.278557 -0.446427 -0.245157 -0.000839 8 N 1 Y -0.005753 -0.202073 0.147063 -0.528718 0.000629 9 N 1 Z -0.012340 -0.432934 -0.355882 0.089045 0.001293 10 N 1 S 2.474252 -0.466018 -0.000181 0.000248 4.490338 11 N 1 X 0.533227 -0.615654 1.299805 0.713833 0.282974 12 N 1 Y -0.386721 0.446602 -0.428183 1.539426 -0.205296 13 N 1 Z -0.828674 0.956871 1.036229 -0.259314 -0.439743 14 N 1 XX 0.047516 -0.016251 0.022134 0.041204 -0.183223 15 N 1 YY 0.049779 -0.022680 0.015092 -0.050424 -0.174746 16 N 1 ZZ 0.040770 0.002952 -0.037215 0.009205 -0.208511 17 N 1 XY 0.003994 -0.011366 0.029919 0.010379 0.014968 18 N 1 XZ 0.008548 -0.024348 -0.022224 0.012210 0.032054 19 N 1 YZ -0.006204 0.017665 0.019256 0.004597 -0.023258 20 N 1 XXX 0.034910 0.076887 -0.120221 -0.058146 0.094005 21 N 1 YYY -0.047924 -0.047531 0.036918 -0.133469 -0.108954 22 N 1 ZZZ -0.020638 -0.135684 -0.097227 0.024365 -0.087372 23 N 1 XXY 0.031254 -0.040485 0.029984 -0.064405 0.046305 24 N 1 XXZ -0.003513 -0.063506 -0.038686 0.014371 -0.029123 25 N 1 YYX -0.001083 0.040488 -0.059185 -0.029043 0.011932 26 N 1 YYZ 0.003900 -0.063657 -0.045305 0.006583 -0.014510 27 N 1 ZZX -0.028187 0.055305 -0.048531 -0.040663 -0.034562 28 N 1 ZZY 0.020307 -0.040075 0.009103 -0.075121 0.024819 29 N 1 XYZ 0.012567 -0.000089 -0.007313 0.003586 0.024853 30 H 2 S -0.053388 -0.009154 0.006568 -0.022806 -0.006440 31 H 2 S -1.677802 0.014918 0.015280 -0.052957 -0.823830 32 H 2 S 0.297405 0.179884 -0.354440 1.230878 -0.492017 33 H 2 X 0.005573 0.027662 -0.041490 -0.017647 0.017106 34 H 2 Y -0.113113 0.071520 -0.043807 0.150528 -0.264385 35 H 2 Z -0.006947 -0.044431 -0.029159 -0.002036 -0.022629 36 H 3 S -0.053388 -0.009155 0.016471 0.017092 -0.006437 37 H 3 S -1.677911 0.014930 0.038233 0.039551 -0.823881 38 H 3 S 0.297440 0.179896 -0.888736 -0.922430 -0.491901 39 H 3 X 0.109154 -0.059322 0.094663 0.117934 0.256390 40 H 3 Y 0.030134 -0.048767 0.061129 0.002082 0.066548 41 H 3 Z -0.007158 -0.044245 -0.025085 0.015254 -0.023121 42 H 4 S -0.053386 -0.009156 -0.023040 0.005715 -0.006434 43 H 4 S -1.677859 0.014946 -0.053329 0.013170 -0.823883 44 H 4 S 0.297468 0.179903 1.243200 -0.308491 -0.491836 45 H 4 X -0.039817 0.065773 0.048913 -0.044202 -0.087750 46 H 4 Y 0.028635 -0.047510 -0.050953 -0.031686 0.063089 47 H 4 Z -0.102306 0.035663 0.135651 -0.033608 -0.242928 16 17 18 19 20 1.3704 1.3704 1.7955 1.8425 1.9031 A A A A A 1 N 1 S 0.000001 0.000000 0.000000 0.028825 0.000001 2 N 1 S 0.000001 0.000000 0.000000 0.023078 0.000001 3 N 1 X -0.006331 0.021975 0.000004 0.034320 -0.000651 4 N 1 Y -0.024610 -0.001221 0.000000 -0.024902 -0.003981 5 N 1 Z 0.007418 0.014708 0.000002 -0.053334 0.001436 6 N 1 S -0.000029 -0.000003 0.000000 -0.660172 -0.000018 7 N 1 X -0.009851 0.034193 0.000019 0.004550 -0.004532 8 N 1 Y -0.038298 -0.001900 0.000001 -0.003299 -0.027642 9 N 1 Z 0.011542 0.022884 0.000012 -0.007072 0.009982 10 N 1 S 0.000062 0.000015 0.000000 1.445064 0.000004 11 N 1 X -0.084769 0.294231 -0.000155 0.406034 0.182387 12 N 1 Y -0.329558 -0.016332 -0.000009 -0.294582 1.111160 13 N 1 Z 0.099301 0.196943 -0.000096 -0.631073 -0.401323 14 N 1 XX -0.052389 -0.085364 -0.000013 -0.151302 0.145697 15 N 1 YY 0.010788 0.003511 0.000001 -0.107782 -0.232978 16 N 1 ZZ 0.041573 0.081850 0.000012 -0.281339 0.087270 17 N 1 XY 0.081407 0.169986 -0.000013 0.076956 -0.005954 18 N 1 XZ -0.127815 0.033926 0.000007 0.164881 0.091453 19 N 1 YZ -0.151294 0.097671 -0.000007 -0.119613 0.002458 20 N 1 XXX -0.014514 0.027136 0.020985 -0.075296 -0.019730 21 N 1 YYY -0.022845 -0.001322 -0.000907 0.105204 -0.035455 22 N 1 ZZZ 0.020941 0.041618 -0.000040 0.057872 0.017502 23 N 1 XXY -0.004516 -0.007230 -0.016209 -0.070843 0.000400 24 N 1 XXZ 0.012262 -0.025567 0.025663 0.016125 0.004136 25 N 1 YYX 0.016556 0.001801 -0.040652 0.003643 0.007038 26 N 1 YYZ -0.025497 -0.000809 -0.025586 -0.010944 -0.010698 27 N 1 ZZX -0.009766 0.005810 0.012534 0.044091 0.011750 28 N 1 ZZY -0.014138 0.006556 0.017427 -0.031647 0.000311 29 N 1 XYZ 0.011664 0.004291 0.009856 -0.046569 -0.000721 30 H 2 S 0.037436 0.002197 0.000003 0.006191 -0.307592 31 H 2 S -0.320531 -0.018812 -0.000007 -0.386659 1.144439 32 H 2 S 0.013236 0.000778 0.000002 -0.046630 -0.116808 33 H 2 X -0.266600 -0.410634 0.538151 -0.284874 -0.283134 34 H 2 Y -0.004668 -0.004235 0.005408 0.300553 -0.128400 35 H 2 Z 0.468395 -0.224804 0.343733 0.441277 0.495730 36 H 3 S -0.020630 0.031324 -0.000026 0.006178 0.141982 37 H 3 S 0.176560 -0.268149 0.000111 -0.386627 -0.528300 38 H 3 S -0.007301 0.011081 0.000000 -0.046622 0.053914 39 H 3 X -0.053297 -0.137587 -0.163909 -0.374024 0.127245 40 H 3 Y 0.160473 0.438545 0.512017 0.177265 -0.589406 41 H 3 Z -0.460531 0.240417 -0.344377 0.441443 0.071747 42 H 4 S -0.016824 -0.033523 0.000023 0.006188 0.165609 43 H 4 S 0.143970 0.286951 -0.000104 -0.386657 -0.616148 44 H 4 S -0.005958 -0.011863 -0.000002 -0.046604 0.062903 45 H 4 X 0.415438 0.216627 -0.374034 -0.245779 -0.059561 46 H 4 Y 0.215541 -0.415901 -0.517411 0.178545 -0.594903 47 H 4 Z -0.119802 -0.237579 0.000772 0.523343 -0.093312 21 22 23 24 25 1.9032 2.2257 2.2257 2.2634 2.4634 A A A A A 1 N 1 S 0.000000 0.000001 -0.000002 0.009673 -0.000004 2 N 1 S 0.000000 0.000008 -0.000026 0.069678 -0.000003 3 N 1 X 0.003643 -0.133170 -0.045891 -0.006947 0.035294 4 N 1 Y 0.000212 0.015298 -0.150991 0.004969 0.107304 5 N 1 Z 0.002246 -0.092830 0.040955 0.010831 -0.027404 6 N 1 S 0.000005 0.000023 -0.000082 0.161442 0.000007 7 N 1 X 0.025284 -0.181967 -0.062722 0.069706 0.210748 8 N 1 Y 0.001475 0.020902 -0.206238 -0.050705 0.640883 9 N 1 Z 0.015582 -0.126875 0.056008 -0.108210 -0.163591 10 N 1 S -0.000069 0.000426 -0.001221 2.667106 0.000340 11 N 1 X -1.016373 -0.081561 -0.028256 0.392895 0.176057 12 N 1 Y -0.059394 0.009336 -0.092251 -0.285048 0.535231 13 N 1 Z -0.626203 -0.057002 0.025347 -0.610558 -0.136721 14 N 1 XX -0.144759 0.359918 0.311990 0.357084 0.307617 15 N 1 YY 0.007701 0.057435 -0.495686 0.438652 -0.423982 16 N 1 ZZ 0.137057 -0.417231 0.183306 0.112802 0.116448 17 N 1 XY -0.151598 0.141056 0.117019 0.144665 0.046882 18 N 1 XZ 0.072321 -0.217006 0.032863 0.309757 0.127902 19 N 1 YZ -0.095313 0.107874 -0.132218 -0.224813 0.019311 20 N 1 XXX 0.028418 -0.004733 0.002630 0.265948 0.350240 21 N 1 YYY 0.001472 -0.000082 -0.000517 -0.329349 0.680360 22 N 1 ZZZ 0.027470 -0.004790 0.002195 -0.208714 -0.148762 23 N 1 XXY 0.012733 0.007492 -0.004511 0.170672 0.148633 24 N 1 XXZ -0.007943 0.001212 0.002553 -0.058523 -0.028783 25 N 1 YYX -0.004548 -0.005601 0.000051 0.018181 0.037833 26 N 1 YYZ -0.002507 -0.003562 -0.001539 -0.014907 -0.048448 27 N 1 ZZX 0.009275 -0.000533 -0.007930 -0.147514 -0.151133 28 N 1 ZZY -0.012208 -0.005959 -0.008738 0.106161 0.023029 29 N 1 XYZ -0.006604 -0.003954 0.002874 0.073870 0.060816 30 H 2 S 0.013633 0.071094 -0.643035 0.670869 -0.573642 31 H 2 S -0.050725 -0.094016 0.849501 -2.247665 2.379793 32 H 2 S 0.005173 0.061048 -0.552363 0.278179 -0.473857 33 H 2 X 0.529643 0.304962 0.217316 -0.046283 -0.038822 34 H 2 Y 0.010876 0.032181 -0.261550 -0.598293 1.484970 35 H 2 Z 0.308292 0.238549 -0.256946 0.081797 0.021979 36 H 3 S -0.273242 0.521142 0.382633 0.671232 0.355482 37 H 3 S 1.016493 -0.687956 -0.504505 -2.248006 -1.474835 38 H 3 S -0.103812 0.447749 0.328870 0.278473 0.293609 39 H 3 X 0.096609 -0.188711 -0.262461 0.553482 0.892406 40 H 3 Y 0.067948 -0.110731 0.304585 0.231693 0.231133 41 H 3 Z 0.579245 0.351075 -0.001881 0.080614 0.007792 42 H 4 S 0.259606 -0.591992 0.259604 0.671309 0.218284 43 H 4 S -0.965684 0.781008 -0.342063 -2.247918 -0.905592 44 H 4 S 0.098646 -0.508702 0.223165 0.278531 0.180271 45 H 4 X 0.574642 0.208256 0.156976 -0.309088 -0.252442 46 H 4 Y -0.008684 0.041285 0.325124 0.222973 0.112296 47 H 4 Z -0.147624 -0.363472 0.159105 -0.470179 -0.496350 26 27 28 29 30 2.4635 2.5991 3.0257 3.0258 3.1999 A A A A A 1 N 1 S 0.000001 -0.037968 0.000002 -0.000011 -0.068531 2 N 1 S -0.000001 -0.043187 0.000003 -0.000018 -0.145748 3 N 1 X 0.093987 0.089477 -0.077933 -0.017616 0.113891 4 N 1 Y -0.013821 -0.064925 -0.000705 -0.086084 -0.082546 5 N 1 Z 0.066932 -0.139063 -0.049804 0.028801 -0.177051 6 N 1 S 0.000027 0.579847 -0.000035 0.000179 0.963153 7 N 1 X 0.561346 0.224312 -0.198569 -0.044871 0.338799 8 N 1 Y -0.082545 -0.162829 -0.001794 -0.219337 -0.245597 9 N 1 Z 0.399718 -0.348579 -0.126893 0.073360 -0.526642 10 N 1 S -0.000164 2.127340 -0.000102 0.000524 2.743459 11 N 1 X 0.468804 0.454404 -0.532401 -0.120445 0.297197 12 N 1 Y -0.068935 -0.329704 -0.004844 -0.588156 -0.215339 13 N 1 Z 0.333893 -0.706243 -0.340262 0.196872 -0.462027 14 N 1 XX 0.223551 0.159372 -0.528542 0.206391 0.171598 15 N 1 YY 0.063124 0.080100 0.013544 0.093254 0.353275 16 N 1 ZZ -0.286705 0.396564 0.514979 -0.299535 -0.371642 17 N 1 XY 0.258220 -0.140300 0.781730 -0.486719 0.321665 18 N 1 XZ -0.164171 -0.300700 0.269898 0.613208 0.688909 19 N 1 YZ 0.162967 0.218073 0.505074 0.771573 -0.499944 20 N 1 XXX 0.470542 0.126254 0.056094 -0.006592 -0.061077 21 N 1 YYY -0.092421 -0.199178 0.000834 0.034249 0.031230 22 N 1 ZZZ 0.366155 -0.093854 0.058279 -0.033869 0.168128 23 N 1 XXY 0.202434 0.161455 -0.042363 0.039372 0.044250 24 N 1 XXZ 0.138990 -0.025667 -0.019421 -0.022006 0.088651 25 N 1 YYX 0.064289 -0.022748 0.037946 -0.011962 -0.037048 26 N 1 YYZ 0.046257 0.047046 0.025149 0.018871 0.057798 27 N 1 ZZX 0.254413 -0.079352 0.018100 0.050521 -0.120284 28 N 1 ZZY -0.218142 0.056829 0.042436 0.059747 0.087216 29 N 1 XYZ -0.123611 0.125721 0.022148 -0.025318 -0.054603 30 H 2 S 0.079207 -0.076992 0.000055 -0.057640 -0.270625 31 H 2 S -0.328540 -1.147998 0.000394 -0.407074 -1.198270 32 H 2 S 0.065439 -0.044351 0.000125 -0.144966 -0.120619 33 H 2 X -0.046343 -0.286074 0.497590 -0.195947 0.043580 34 H 2 Y -0.205535 -0.749860 0.005196 -0.195193 -0.928963 35 H 2 Z -0.036065 0.459658 0.317468 0.310737 -0.053624 36 H 3 S 0.457286 -0.077054 0.049875 0.028831 -0.270705 37 H 3 S -1.896694 -1.147584 0.352262 0.203402 -1.198469 38 H 3 S 0.377732 -0.044413 0.125477 0.072567 -0.120731 39 H 3 X 1.122236 0.622854 -0.031651 -0.193165 0.895939 40 H 3 Y 0.376618 0.507472 -0.451842 0.285489 0.249627 41 H 3 Z -0.043445 0.457737 -0.108716 -0.430748 -0.055334 42 H 4 S -0.536621 -0.077043 -0.049911 0.028752 -0.270724 43 H 4 S 2.225585 -1.147531 -0.352503 0.202841 -1.198529 44 H 4 S -0.443206 -0.044420 -0.125593 0.072366 -0.120768 45 H 4 X 0.525823 -0.684323 -0.119118 0.467720 -0.330025 46 H 4 Y -0.406633 0.494329 0.449823 0.292853 0.237349 47 H 4 Z 1.220018 -0.377179 0.012937 -0.008449 -0.838427 31 32 33 34 35 3.3792 3.3792 3.8125 4.1091 4.1091 A A A A A 1 N 1 S 0.000015 0.000000 -0.047024 -0.000002 0.000005 2 N 1 S 0.000035 -0.000001 -0.128529 -0.000006 0.000012 3 N 1 X -0.023268 0.344673 -0.222231 -0.146703 -0.067789 4 N 1 Y 0.355826 0.109383 0.161211 0.034948 -0.170597 5 N 1 Z -0.180989 0.170711 0.345397 -0.110696 0.035980 6 N 1 S -0.000241 0.000013 0.691405 0.000052 -0.000093 7 N 1 X -0.064651 0.957746 -0.465509 -0.172683 -0.079772 8 N 1 Y 0.988759 0.303952 0.337673 0.041137 -0.200773 9 N 1 Z -0.502906 0.474349 0.723525 -0.130304 0.042338 10 N 1 S -0.000470 0.000018 1.319828 0.000096 -0.000274 11 N 1 X -0.045427 0.673128 -0.058028 -0.008410 -0.003923 12 N 1 Y 0.694931 0.213627 0.042095 0.001996 -0.009741 13 N 1 Z -0.353478 0.333384 0.090199 -0.006373 0.002122 14 N 1 XX 0.402888 0.741251 -0.082665 0.279343 0.223078 15 N 1 YY -0.910001 -0.260700 -0.037637 0.072566 -0.337157 16 N 1 ZZ 0.507125 -0.480547 -0.217053 -0.351915 0.114094 17 N 1 XY -0.121046 0.542510 0.079546 -0.006576 0.121335 18 N 1 XZ 0.390925 -0.225230 0.170368 -0.161830 -0.063038 19 N 1 YZ -0.126981 0.323664 -0.123619 0.045375 -0.173345 20 N 1 XXX -0.026672 -0.637249 0.576367 0.720910 0.056312 21 N 1 YYY -0.688427 -0.209505 -0.404368 -0.077842 0.416505 22 N 1 ZZZ 0.324908 -0.307030 -1.091280 0.830067 -0.271476 23 N 1 XXY -0.202829 -0.163919 -0.213016 -0.657641 0.380921 24 N 1 XXZ 0.128303 -0.142652 -0.524605 -0.198816 -0.336528 25 N 1 YYX 0.005289 -0.209077 0.268422 0.515361 -0.054533 26 N 1 YYZ 0.124716 -0.095229 -0.415037 0.266537 0.316721 27 N 1 ZZX 0.119055 -0.247939 0.504903 0.083078 0.702476 28 N 1 ZZY -0.227943 0.028647 -0.366417 0.389115 0.880956 29 N 1 XYZ -0.048793 0.038069 0.193218 0.358315 -0.267114 30 H 2 S 0.383889 0.114186 -0.076575 0.016425 -0.076638 31 H 2 S 0.512809 0.152495 -0.619088 -0.187829 0.876302 32 H 2 S 0.350823 0.104363 -0.016354 0.057890 -0.270104 33 H 2 X -0.024937 0.113341 -0.051021 -0.159782 0.056916 34 H 2 Y 0.698783 0.209040 -0.413531 -0.136584 0.630328 35 H 2 Z -0.044700 0.063826 0.086374 -0.058754 -0.165680 36 H 3 S -0.092966 -0.389469 -0.076558 0.058169 0.052541 37 H 3 S -0.124055 -0.520194 -0.619049 -0.664931 -0.600563 38 H 3 S -0.085001 -0.355964 -0.016348 0.204980 0.185189 39 H 3 X 0.125803 0.679222 0.376812 0.404413 0.424576 40 H 3 Y 0.162004 0.204476 0.178182 0.304995 0.090445 41 H 3 Z -0.066643 0.039748 0.085469 0.048061 0.167864 42 H 4 S -0.290712 0.275273 -0.076543 -0.074609 0.024091 43 H 4 S -0.388185 0.367673 -0.619030 0.852604 -0.275294 44 H 4 S -0.265738 0.251598 -0.016340 -0.262871 0.084913 45 H 4 X -0.172955 0.274567 -0.238476 0.334883 -0.213566 46 H 4 Y 0.240886 -0.074877 0.171996 -0.306443 -0.046867 47 H 4 Z -0.448966 0.424972 -0.307531 0.448022 -0.144493 36 37 38 39 40 4.1701 4.4966 4.4966 4.5600 4.6216 A A A A A 1 N 1 S -0.020123 0.000001 0.000005 0.000000 -0.116392 2 N 1 S -0.057465 0.000004 0.000019 0.000000 -0.449235 3 N 1 X -0.064940 -0.081297 0.028862 -0.000021 -0.011725 4 N 1 Y 0.047078 0.010225 0.092364 -0.000008 0.008503 5 N 1 Z 0.100928 -0.057088 -0.024557 -0.000010 0.018227 6 N 1 S 0.259703 0.000004 -0.000033 0.000000 1.221565 7 N 1 X -0.132978 -0.068149 0.024190 -0.000005 -0.061881 8 N 1 Y 0.096423 0.008571 0.077382 -0.000005 0.044902 9 N 1 Z 0.206684 -0.047868 -0.020593 -0.000001 0.096158 10 N 1 S 1.177672 -0.000044 -0.000157 0.000000 0.866618 11 N 1 X 0.190763 0.353637 -0.125603 0.000224 -0.014731 12 N 1 Y -0.138378 -0.044484 -0.401977 0.000057 0.010660 13 N 1 Z -0.296471 0.248323 0.106873 0.000117 0.022895 14 N 1 XX -0.079650 0.074216 -0.132752 -0.000023 -1.111110 15 N 1 YY -0.106868 0.023378 0.174358 -0.000003 -1.102778 16 N 1 ZZ 0.001476 -0.097564 -0.041473 0.000026 -1.136120 17 N 1 XY -0.047960 0.141606 -0.002196 -0.000001 0.014794 18 N 1 XZ -0.102862 -0.060063 -0.080217 0.000013 0.031732 19 N 1 YZ 0.074547 0.084691 -0.039640 -0.000002 -0.023005 20 N 1 XXX 0.475427 0.186838 0.404880 -0.486109 0.354196 21 N 1 YYY -0.232395 -0.010530 -0.212827 0.021088 -0.576460 22 N 1 ZZZ -0.281568 -0.655525 -0.279080 0.001014 -0.090595 23 N 1 XXY -0.365432 -0.181774 -0.524902 0.375964 0.487038 24 N 1 XXZ -0.036219 1.080205 -0.236051 -0.594508 0.037401 25 N 1 YYX 0.293745 0.580923 -0.715250 0.942865 -0.077617 26 N 1 YYZ -0.480012 0.539802 0.929025 0.593303 0.152272 27 N 1 ZZX -0.356371 0.222998 -0.202361 -0.290353 -0.441451 28 N 1 ZZY 0.260277 0.063258 -0.387811 -0.404138 0.318201 29 N 1 XYZ -0.779401 0.035368 -0.249887 -0.228534 0.195328 30 H 2 S 0.020705 0.002788 0.023292 -0.000011 -0.321579 31 H 2 S -0.572042 -0.097278 -0.811432 0.000093 0.519495 32 H 2 S -0.007459 0.010923 0.091079 -0.000008 -0.232408 33 H 2 X -0.182897 -0.248156 0.268429 -0.336657 0.032268 34 H 2 Y -0.207652 -0.059893 -0.476044 -0.003332 0.278099 35 H 2 Z 0.289599 -0.219816 -0.339800 -0.214975 -0.054893 36 H 3 S 0.020716 0.018738 -0.014055 0.000064 -0.321595 37 H 3 S -0.572234 -0.654083 0.490041 -0.000354 0.519472 38 H 3 S -0.007396 0.073435 -0.054985 0.000023 -0.232384 39 H 3 X 0.140439 0.372791 -0.385291 0.102700 -0.254038 40 H 3 Y 0.239387 0.098656 0.257270 -0.320182 -0.117845 41 H 3 Z 0.289005 -0.398408 0.075601 0.215189 -0.054288 42 H 4 S 0.020720 -0.021536 -0.009225 -0.000053 -0.321607 43 H 4 S -0.572206 0.751404 0.321513 0.000262 0.519434 44 H 4 S -0.007395 -0.084354 -0.036069 -0.000015 -0.232372 45 H 4 X -0.324648 -0.176334 0.135286 0.233801 0.157704 46 H 4 Y 0.234713 -0.032264 0.277597 0.323481 -0.113699 47 H 4 Z -0.008048 0.581872 0.248483 -0.000299 0.208689 41 42 43 44 45 5.1946 5.1946 6.0608 11.9887 12.0595 A A A A A 1 N 1 S -0.000009 0.000010 0.115331 0.006613 0.000000 2 N 1 S -0.000033 0.000037 0.472050 0.020824 -0.000001 3 N 1 X -0.201474 -0.112615 -0.062809 1.628291 -2.646338 4 N 1 Y 0.068433 -0.239108 0.045573 -1.181298 0.343181 5 N 1 Z -0.161585 0.039159 0.097601 -2.530717 -1.862874 6 N 1 S 0.000140 -0.000150 -1.399189 -0.041349 -0.000005 7 N 1 X -0.096125 -0.053700 0.062662 -5.387724 8.736595 8 N 1 Y 0.032644 -0.113997 -0.045489 3.908700 -1.132974 9 N 1 Z -0.077103 0.018673 -0.097338 8.373694 6.150079 10 N 1 S -0.000036 0.000036 1.056464 0.307316 -0.000001 11 N 1 X -0.007248 -0.004031 0.143879 0.134260 -0.219452 12 N 1 Y 0.002458 -0.008566 -0.104364 -0.097398 0.028459 13 N 1 Z -0.005792 0.001388 -0.223616 -0.208670 -0.154483 14 N 1 XX 0.586440 0.941252 1.561794 0.119855 -0.129555 15 N 1 YY 0.356469 -1.167438 1.683954 0.132702 -0.027177 16 N 1 ZZ -0.943155 0.226463 1.197375 0.081522 0.156717 17 N 1 XY 0.548649 0.280515 0.215681 0.022689 -0.092929 18 N 1 XZ -0.524552 0.174707 0.461889 0.048597 0.084855 19 N 1 YZ 0.400049 -0.026037 -0.335130 -0.035261 -0.063006 20 N 1 XXX 1.053390 1.028912 0.831535 3.012700 -4.927405 21 N 1 YYY -0.480599 1.638575 -1.034447 -2.221893 0.643764 22 N 1 ZZZ 0.993643 -0.238387 -0.609096 -4.619198 -3.467265 23 N 1 XXY 0.395574 0.453312 0.542362 -0.909207 0.232832 24 N 1 XXZ 0.335209 -0.040252 -0.155436 -2.054848 -1.559196 25 N 1 YYX 0.171924 0.113046 0.053329 1.320536 -2.173907 26 N 1 YYZ 0.143086 -0.078928 -0.041428 -2.049033 -1.531698 27 N 1 ZZX 0.673386 -0.230983 -0.516348 1.265400 -2.214339 28 N 1 ZZY -0.517961 0.028929 0.371944 -0.918242 0.329839 29 N 1 XYZ -0.299373 0.087206 0.191472 0.009461 0.028563 30 H 2 S -0.338466 1.143296 -0.832846 -0.087175 0.025027 31 H 2 S -0.129957 0.439087 -0.757025 -0.148478 0.018346 32 H 2 S -0.005427 0.018313 0.004782 -0.011702 0.005174 33 H 2 X 0.034222 0.038611 -0.035053 -0.015878 0.020359 34 H 2 Y -0.306356 1.036430 -0.858180 -0.129071 0.032525 35 H 2 Z 0.043770 -0.049345 0.068360 0.026887 0.013062 36 H 3 S -0.820822 -0.864810 -0.832686 -0.087161 0.163343 37 H 3 S -0.315147 -0.332185 -0.756966 -0.148472 0.119744 38 H 3 S -0.013171 -0.013848 0.004781 -0.011702 0.033769 39 H 3 X 0.710365 0.729128 0.803977 0.117627 -0.197042 40 H 3 Y 0.220807 0.293195 0.302279 0.055570 -0.076404 41 H 3 Z 0.059980 0.022439 0.066569 0.026602 0.007735 42 H 4 S 1.159320 -0.278517 -0.832556 -0.087157 -0.188351 43 H 4 S 0.445216 -0.107033 -0.756907 -0.148469 -0.138082 44 H 4 S 0.018589 -0.004451 0.004778 -0.011704 -0.038944 45 H 4 X 0.479008 -0.083757 -0.402630 -0.074372 -0.093073 46 H 4 Y -0.330067 0.122621 0.290127 0.053640 0.078860 47 H 4 Z 0.877587 -0.210943 -0.704085 -0.096037 -0.210690 46 47 12.0595 41.0647 A A 1 N 1 S 0.000000 -2.228021 2 N 1 S 0.000000 2.649784 3 N 1 X -0.949350 0.016707 4 N 1 Y -3.009866 -0.012119 5 N 1 Z 0.794134 -0.025963 6 N 1 S 0.000010 -1.052490 7 N 1 X 3.134171 -0.043536 8 N 1 Y 9.936726 0.031577 9 N 1 Z -2.621748 0.067666 10 N 1 S -0.000014 -0.122139 11 N 1 X -0.078730 0.022645 12 N 1 Y -0.249605 -0.016425 13 N 1 Z 0.065860 -0.035196 14 N 1 XX -0.140474 0.681043 15 N 1 YY 0.206915 0.698478 16 N 1 ZZ -0.066437 0.628999 17 N 1 XY -0.035047 0.030804 18 N 1 XZ -0.038593 0.065975 19 N 1 YZ 0.022599 -0.047870 20 N 1 XXX -1.803458 0.128440 21 N 1 YYY -5.637465 -0.133929 22 N 1 ZZZ 1.477861 -0.134721 23 N 1 XXY -2.488088 0.035100 24 N 1 XXZ 0.650735 -0.049133 25 N 1 YYX -0.788394 0.027328 26 N 1 YYZ 0.667205 -0.038560 27 N 1 ZZX -0.737843 -0.026918 28 N 1 ZZY -2.458510 0.019279 29 N 1 XYZ -0.017360 0.017742 30 H 2 S -0.203084 -0.094432 31 H 2 S -0.148878 -0.188649 32 H 2 S -0.041977 0.056631 33 H 2 X 0.004626 -0.007153 34 H 2 Y -0.262234 -0.173359 35 H 2 Z 0.002479 0.013922 36 H 3 S 0.123211 -0.094422 37 H 3 S 0.090335 -0.188638 38 H 3 S 0.025470 0.056625 39 H 3 X -0.156561 0.162401 40 H 3 Y -0.032880 0.061136 41 H 3 Z -0.010819 0.013562 42 H 4 S 0.079860 -0.094412 43 H 4 S 0.058555 -0.188628 44 H 4 S 0.016511 0.056621 45 H 4 X 0.055148 -0.081441 46 H 4 Y -0.011748 0.058684 47 H 4 Z 0.089302 -0.142185 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.17 TOTAL CPU TIME = 0.7 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.7 SECONDS, CPU UTILIZATION IS 98.51% ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -100.1186580434 TWO ELECTRON ENERGY = 31.7163078710 NUCLEAR REPULSION ENERGY = 12.1909614461 ------------------ TOTAL ENERGY = -56.2113887263 ELECTRON-ELECTRON POTENTIAL ENERGY = 31.7163078710 NUCLEUS-ELECTRON POTENTIAL ENERGY = -156.3958811614 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 12.1909614461 ------------------ TOTAL POTENTIAL ENERGY = -112.4886118443 TOTAL KINETIC ENERGY = 56.2772231180 VIRIAL RATIO (V/T) = 1.9988301770 --------------------------------------- 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 1.999877 1.456518 1.152666 1.152673 1.923337 2 0.000041 0.181167 0.547947 0.016924 0.025555 3 0.000041 0.181162 0.210287 0.354602 0.025554 4 0.000041 0.181153 0.089100 0.475801 0.025554 5 0.000000 0.000000 0.000000 0.000000 0.000000 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 N 1 S 1.09430 1.03812 2 N 1 S 0.90017 0.92084 3 N 1 X 0.25014 0.23711 4 N 1 Y 0.23926 0.22600 5 N 1 Z 0.28267 0.27036 6 N 1 S 0.82790 0.44613 7 N 1 X 0.57726 0.34040 8 N 1 Y 0.55899 0.32965 9 N 1 Z 0.63187 0.37324 10 N 1 S 0.69250 0.34192 11 N 1 X 0.46720 0.40878 12 N 1 Y 0.41124 0.37850 13 N 1 Z 0.63436 0.49990 14 N 1 XX 0.01504 0.16778 15 N 1 YY 0.01894 0.17208 16 N 1 ZZ 0.00556 0.15776 17 N 1 XY 0.00189 0.00407 18 N 1 XZ 0.00278 0.00440 19 N 1 YZ 0.00147 0.00229 20 N 1 XXX 0.01931 0.22423 21 N 1 YYY 0.02239 0.22582 22 N 1 ZZZ 0.01162 0.23300 23 N 1 XXY 0.00296 0.08749 24 N 1 XXZ 0.00476 0.10530 25 N 1 YYX 0.00426 0.09111 26 N 1 YYZ 0.00506 0.10037 27 N 1 ZZX 0.00072 0.09284 28 N 1 ZZY 0.00021 0.08369 29 N 1 XYZ 0.00023 0.00059 30 H 2 S 0.27073 0.24640 31 H 2 S 0.40581 0.34820 32 H 2 S 0.05645 0.13535 33 H 2 X 0.00930 0.01940 34 H 2 Y 0.01804 0.03926 35 H 2 Z 0.01132 0.02741 36 H 3 S 0.27072 0.24277 37 H 3 S 0.40582 0.34732 38 H 3 S 0.05645 0.13542 39 H 3 X 0.01802 0.03862 40 H 3 Y 0.00931 0.02078 41 H 3 Z 0.01132 0.02745 42 H 4 S 0.27072 0.23789 43 H 4 S 0.40582 0.34610 44 H 4 S 0.05646 0.13551 45 H 4 X 0.01052 0.02615 46 H 4 Y 0.00925 0.02023 47 H 4 Z 0.01889 0.04199 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 6.5326652 2 0.3841388 0.4570099 3 0.3841344 -0.0347573 0.4570298 4 0.3841324 -0.0347578 -0.0347613 0.4570369 5 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 N 7.685071 -0.685071 7.563760 -0.563760 2 H 0.771634 0.228366 0.816017 0.183983 3 H 0.771646 0.228354 0.812356 0.187644 4 H 0.771650 0.228350 0.807867 0.192133 5 X 0.000000 0.000000 0.000000 0.000000 ------------------------------- 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 0.991 0.947 1 3 0.991 0.947 1 4 0.991 0.947 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 N 2.841 2.841 0.000 2 H 0.949 0.949 0.000 3 H 0.949 0.949 0.000 4 H 0.949 0.949 0.000 5 X 0.000 0.000 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.081435 1.823831 -0.146280 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.796504 -0.577779 -1.237929 1.581365 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.7 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.7 SECONDS, CPU UTILIZATION IS 98.53% ---- SURFACE MAPPING GEOMETRY ---- COORD 1= 0.050 COORD 2= 0.000 HAS ENERGY VALUE -56.211389 N 0.01358 0.98653 -0.03154 H 0.00210 -0.00410 0.00200 H 0.95080 1.30790 0.00000 H -0.41360 1.29420 -0.87150 0.75387 0.44960 -1.18213 ---------------------------------- ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z N 7.0 0.0732605218 1.8297606448 -0.1335745293 H 1.0 0.0039684246 -0.0077478765 0.0037794520 H 1.0 1.7967514691 2.4715725249 0.0000000000 H 1.0 -0.7815906685 2.4456832599 -1.6468962361 X 0.0 1.4246012675 0.8496200860 -2.2339078668 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 N 2 H 3 H 4 H 5 X 1 N 0.0000000 0.9757697 * 0.9757813 * 0.9757939 * 1.4197538 * 2 H 0.9757697 * 0.0000000 1.6190675 * 1.6190712 * 1.4741668 * 3 H 0.9757813 * 1.6190675 * 0.0000000 1.6190390 * 1.4740764 * 4 H 0.9757939 * 1.6190712 * 1.6190390 * 0.0000000 1.4740492 * 5 X 1.4197538 * 1.4741668 * 1.4740764 * 1.4740492 * 0.0000000 * ... LESS THAN 3.000 ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.7 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.7 SECONDS, CPU UTILIZATION IS 98.53% -------------------- 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 99271 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 = 34 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 214 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 776 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 2864 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC =13331 II,JST,KST,LST = 8 1 1 1 NREC = 2 INTLOC =11846 II,JST,KST,LST = 9 1 1 1 NREC = 3 INTLOC =11757 II,JST,KST,LST = 10 1 1 1 NREC = 4 INTLOC =13148 II,JST,KST,LST = 11 1 1 1 NREC = 8 INTLOC =12092 II,JST,KST,LST = 12 1 1 1 NREC = 10 INTLOC = 5438 II,JST,KST,LST = 13 1 1 1 NREC = 12 INTLOC = 783 II,JST,KST,LST = 14 1 1 1 NREC = 13 INTLOC =13238 II,JST,KST,LST = 15 1 1 1 NREC = 20 INTLOC = 4253 II,JST,KST,LST = 16 1 1 1 NREC = 22 INTLOC =11318 II,JST,KST,LST = 17 1 1 1 NREC = 25 INTLOC = 6093 II,JST,KST,LST = 18 1 1 1 NREC = 28 INTLOC = 3707 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 554752 37 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.12 TOTAL CPU TIME = 0.8 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.8 SECONDS, CPU UTILIZATION IS 98.75% -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 12.3690611392 MAXIT = 30 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T DENSITY MATRIX CONV= 1.00E-05 SOSCF WILL OPTIMIZE 210 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF STEP= 46961 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -56.2086497701 -56.2086497701 0.009119698 0.013558189 2 1 0 -56.2094543307 -0.0008045606 0.007519753 0.003533051 3 2 0 -56.2095415336 -0.0000872029 0.001109551 0.001080524 4 3 0 -56.2095503516 -0.0000088179 0.000887158 0.000306890 5 4 0 -56.2095512838 -0.0000009322 0.000229746 0.000077881 6 5 0 -56.2095513418 -0.0000000580 0.000031995 0.000018033 7 6 0 -56.2095513465 -0.0000000048 0.000012311 0.000004868 8 7 0 -56.2095513467 -0.0000000002 0.000003172 0.000001430 9 8 0 -56.2095513467 0.0000000000 0.000000300 0.000000210 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.2 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -56.2095513467 AFTER 9 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -15.5103 -1.1435 -0.6437 -0.6437 -0.4093 A A A A A 1 N 1 S 0.557580 -0.108389 0.000001 0.000000 -0.026623 2 N 1 S 0.467873 -0.177383 0.000001 0.000000 -0.046241 3 N 1 X 0.001412 0.014421 0.063293 0.172126 -0.130961 4 N 1 Y -0.001024 -0.010461 0.196154 -0.023941 0.095008 5 N 1 Z -0.002195 -0.022410 -0.050836 0.121925 0.203537 6 N 1 S 0.006011 0.469895 -0.000004 0.000000 0.135579 7 N 1 X -0.002565 0.024565 0.093710 0.254847 -0.192102 8 N 1 Y 0.001861 -0.017821 0.290422 -0.035447 0.139363 9 N 1 Z 0.003987 -0.038175 -0.075266 0.180520 0.298561 10 N 1 S 0.000426 0.343454 -0.000004 -0.000002 0.152263 11 N 1 X 0.000086 0.010552 0.061139 0.166278 -0.246200 12 N 1 Y -0.000062 -0.007654 0.189481 -0.023128 0.178607 13 N 1 Z -0.000133 -0.016399 -0.049106 0.117782 0.382639 14 N 1 XX -0.000644 0.007191 0.020745 0.021592 -0.003027 15 N 1 YY -0.000654 0.009285 -0.031504 0.004332 -0.001358 16 N 1 ZZ -0.000612 0.000937 0.010758 -0.025924 -0.008014 17 N 1 XY -0.000019 0.003701 0.006949 0.010519 0.002951 18 N 1 XZ -0.000040 0.007927 0.003078 -0.013593 0.006323 19 N 1 YZ 0.000029 -0.005752 -0.006726 0.007872 -0.004586 20 N 1 XXX 0.001395 0.005155 0.004157 0.007573 -0.008242 21 N 1 YYY -0.001105 -0.007314 0.011307 -0.001418 0.008129 22 N 1 ZZZ -0.002047 -0.002358 -0.001127 0.002725 0.005517 23 N 1 XXY -0.000277 0.005062 0.003801 0.003238 -0.001379 24 N 1 XXZ -0.000895 -0.000087 0.000727 0.006302 0.001149 25 N 1 YYX 0.000555 -0.000336 0.003272 0.002572 -0.002086 26 N 1 YYZ -0.000853 0.000866 -0.004371 0.002410 0.003113 27 N 1 ZZX 0.000466 -0.005046 -0.002429 0.004728 0.005639 28 N 1 ZZY -0.000338 0.003639 0.000927 -0.003764 -0.004083 29 N 1 XYZ 0.000072 0.001600 0.002182 -0.002207 0.003504 30 H 2 S 0.000202 0.090486 -0.169383 0.022237 -0.032423 31 H 2 S 0.000077 0.082623 -0.235759 0.030952 -0.012543 32 H 2 S -0.000020 0.001675 -0.080503 0.010570 -0.019516 33 H 2 X 0.000020 0.001579 0.001298 0.012638 -0.010965 34 H 2 Y 0.000086 0.015398 -0.018300 0.002531 0.007955 35 H 2 Z -0.000033 -0.002713 0.001899 0.007932 0.017042 36 H 3 S 0.000202 0.090484 0.103952 0.135569 -0.032422 37 H 3 S 0.000077 0.082622 0.144692 0.188700 -0.012541 38 H 3 S -0.000020 0.001676 0.049406 0.064440 -0.019515 39 H 3 X -0.000075 -0.014132 -0.013679 -0.011479 -0.010965 40 H 3 Y -0.000046 -0.006329 0.005858 -0.012217 0.007955 41 H 3 Z -0.000033 -0.002680 -0.006947 0.004302 0.017042 42 H 4 S 0.000202 0.090481 0.065434 -0.157808 -0.032422 43 H 4 S 0.000077 0.082621 0.091079 -0.219657 -0.012542 44 H 4 S -0.000020 0.001676 0.031100 -0.075011 -0.019517 45 H 4 X 0.000062 0.008463 0.011280 -0.004150 -0.010965 46 H 4 Y -0.000045 -0.006102 0.009030 0.010103 0.007955 47 H 4 Z 0.000055 0.011752 0.005932 -0.014354 0.017042 6 7 8 9 10 0.1610 0.2328 0.2328 0.5352 0.5353 A A A A A 1 N 1 S -0.042417 0.000001 0.000000 0.000000 0.000001 2 N 1 S -0.080801 0.000002 0.000000 0.000001 0.000002 3 N 1 X 0.020241 0.012599 -0.093783 0.054707 0.019130 4 N 1 Y -0.014681 0.101474 -0.009910 -0.006576 0.062100 5 N 1 Z -0.031461 -0.039259 -0.055717 0.038271 -0.016678 6 N 1 S 0.106265 -0.000001 0.000001 0.000000 -0.000007 7 N 1 X 0.029348 0.016629 -0.123781 0.104443 0.036525 8 N 1 Y -0.021287 0.133932 -0.013079 -0.012553 0.118566 9 N 1 Z -0.045616 -0.051817 -0.073539 0.073061 -0.031841 10 N 1 S 1.457789 -0.000041 -0.000015 0.000036 -0.000129 11 N 1 X 0.092374 0.081585 -0.607228 1.301989 0.455332 12 N 1 Y -0.066999 0.657049 -0.064170 -0.156489 1.478132 13 N 1 Z -0.143580 -0.254202 -0.360754 0.910772 -0.396940 14 N 1 XX -0.034609 -0.003601 0.000242 0.014325 0.009536 15 N 1 YY -0.033574 0.003609 -0.000209 0.001931 -0.016608 16 N 1 ZZ -0.037702 -0.000004 -0.000031 -0.016254 0.007067 17 N 1 XY 0.001831 0.002819 0.006075 0.000586 0.005736 18 N 1 XZ 0.003920 -0.004393 0.000331 -0.008036 -0.002030 19 N 1 YZ -0.002845 -0.003363 0.004337 0.001548 -0.008257 20 N 1 XXX 0.007496 -0.003984 0.029197 0.011326 0.007888 21 N 1 YYY -0.010383 -0.030149 0.002943 -0.002316 0.020851 22 N 1 ZZZ -0.003904 0.013936 0.019778 -0.000292 0.000151 23 N 1 XXY 0.006884 -0.013818 -0.000421 0.010472 0.005526 24 N 1 XXZ -0.000421 0.005991 0.003734 0.015715 0.003562 25 N 1 YYX -0.000301 0.000361 0.012184 0.002870 0.008146 26 N 1 YYZ 0.000946 0.002039 0.007661 0.003570 -0.012002 27 N 1 ZZX -0.006723 -0.003596 0.012490 0.008944 -0.009281 28 N 1 ZZY 0.004847 -0.014819 0.003220 -0.010612 -0.002827 29 N 1 XYZ 0.002300 0.001799 0.000755 -0.006512 0.006755 30 H 2 S -0.023118 0.011049 -0.000977 -0.008712 0.075700 31 H 2 S 0.006437 -0.172348 0.015252 -0.194261 1.688154 32 H 2 S -0.733122 1.946263 -0.172231 0.035194 -0.305752 33 H 2 X 0.000659 -0.001137 0.000605 0.015563 0.005805 34 H 2 Y -0.000132 -0.024810 0.002201 -0.008697 0.076998 35 H 2 Z -0.001030 0.002267 0.000121 0.011085 -0.006234 36 H 3 S -0.023118 -0.004677 0.010061 -0.061204 -0.045389 37 H 3 S 0.006441 0.072964 -0.156882 -1.364708 -1.012233 38 H 3 S -0.733132 -0.823952 1.771640 0.247261 0.183340 39 H 3 X 0.000330 -0.009680 0.021176 0.061020 0.039146 40 H 3 Y -0.000587 -0.004202 0.007900 0.013410 0.029048 41 H 3 Z -0.001030 -0.000634 0.002126 0.012008 -0.003942 42 H 4 S -0.023119 -0.006373 -0.009085 0.069916 -0.030300 43 H 4 S 0.006442 0.099378 0.141627 1.558965 -0.675741 44 H 4 S -0.733145 -1.122261 -1.599392 -0.282483 0.122403 45 H 4 X 0.000804 0.006553 0.009947 0.038793 -0.004600 46 H 4 Y -0.000582 -0.005325 -0.006746 -0.018580 0.024952 47 H 4 Z -0.000727 0.011650 0.016601 0.057614 -0.024999 11 12 13 14 15 0.6414 0.8125 0.9615 0.9615 1.0325 A A A A A 1 N 1 S -0.042206 -0.002447 -0.000003 0.000003 0.096799 2 N 1 S -0.065260 -0.006974 -0.000004 0.000005 0.134123 3 N 1 X -0.001186 0.153856 -0.233659 -0.144405 0.001357 4 N 1 Y 0.000868 -0.111614 0.093848 -0.280700 -0.000970 5 N 1 Z 0.001839 -0.239122 -0.194146 0.038107 -0.002121 6 N 1 S 0.144607 0.045435 0.000046 -0.000053 -1.414045 7 N 1 X 0.006234 0.278487 -0.432582 -0.267342 0.000075 8 N 1 Y -0.004512 -0.202026 0.173744 -0.519668 -0.000033 9 N 1 Z -0.009685 -0.432823 -0.359430 0.070549 -0.000130 10 N 1 S 2.528339 -0.341381 -0.000188 0.000215 4.382093 11 N 1 X 0.458569 -0.604755 1.260678 0.779146 0.223909 12 N 1 Y -0.332525 0.438709 -0.506348 1.514493 -0.162449 13 N 1 Z -0.712644 0.939924 1.047534 -0.205640 -0.347940 14 N 1 XX 0.047252 -0.013938 0.017924 0.041874 -0.178812 15 N 1 YY 0.050840 -0.019731 0.017400 -0.048711 -0.167749 16 N 1 ZZ 0.036537 0.003370 -0.035312 0.006822 -0.211831 17 N 1 XY 0.006343 -0.010244 0.031913 0.011096 0.019545 18 N 1 XZ 0.013580 -0.021944 -0.022378 0.013088 0.041858 19 N 1 YZ -0.009855 0.015921 0.019511 0.008409 -0.030371 20 N 1 XXX 0.031974 0.082489 -0.117433 -0.066312 0.083960 21 N 1 YYY -0.045332 -0.053561 0.044112 -0.132419 -0.100591 22 N 1 ZZZ -0.018607 -0.141575 -0.101532 0.019957 -0.076548 23 N 1 XXY 0.031338 -0.038598 0.032255 -0.061931 0.047537 24 N 1 XXZ -0.003070 -0.065665 -0.036746 0.013806 -0.025156 25 N 1 YYX -0.002050 0.041541 -0.056706 -0.029790 0.008243 26 N 1 YYZ 0.005396 -0.065098 -0.043694 0.001935 -0.008818 27 N 1 ZZX -0.026280 0.054139 -0.046512 -0.042396 -0.032956 28 N 1 ZZY 0.018923 -0.039242 0.013300 -0.073674 0.023655 29 N 1 XYZ 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37 38 39 40 4.2288 4.4985 4.4985 4.6183 4.6450 A A A A A 1 N 1 S -0.015250 0.000002 0.000007 0.000000 -0.117593 2 N 1 S -0.042750 0.000006 0.000024 0.000000 -0.455836 3 N 1 X -0.057956 -0.057226 0.022014 0.000011 -0.009864 4 N 1 Y 0.042033 0.008974 0.065430 0.000000 0.007155 5 N 1 Z 0.090073 -0.041017 -0.016393 0.000007 0.015334 6 N 1 S 0.219455 -0.000007 -0.000057 0.000000 1.188215 7 N 1 X -0.121157 -0.021938 0.008440 0.000020 -0.062566 8 N 1 Y 0.087879 0.003438 0.025044 0.000003 0.045396 9 N 1 Z 0.188308 -0.015738 -0.006296 0.000012 0.097221 10 N 1 S 0.983674 -0.000051 -0.000172 0.000000 0.809396 11 N 1 X 0.169862 0.386863 -0.148862 0.000110 -0.017337 12 N 1 Y -0.123225 -0.060689 -0.442562 0.000031 0.012538 13 N 1 Z -0.263982 0.277267 0.110854 0.000057 0.026946 14 N 1 XX -0.057692 -0.032055 -0.042266 -0.000092 -1.145032 15 N 1 YY -0.085250 0.006462 0.031893 0.000017 -1.141933 16 N 1 ZZ 0.024558 0.025634 0.010532 0.000075 -1.154407 17 N 1 XY -0.048644 0.106662 0.030982 -0.000059 0.005538 18 N 1 XZ -0.104284 0.001301 -0.074729 0.000037 0.011904 19 N 1 YZ 0.075606 0.053397 -0.082969 -0.000037 -0.008619 20 N 1 XXX 0.489947 0.075936 0.502782 -0.497509 0.340406 21 N 1 YYY -0.265416 0.011311 -0.024197 0.021552 -0.565584 22 N 1 ZZZ -0.251920 -0.754476 -0.298272 0.001192 -0.092657 23 N 1 XXY -0.327853 -0.265812 -0.485430 0.384731 0.489846 24 N 1 XXZ -0.013720 1.030729 -0.266322 -0.608756 0.032060 25 N 1 YYX 0.283584 0.554431 -0.718610 0.964621 -0.083085 26 N 1 YYZ -0.462383 0.556834 0.896419 0.607089 0.161131 27 N 1 ZZX -0.417096 0.146413 -0.264728 -0.297237 -0.417957 28 N 1 ZZY 0.304066 0.124742 -0.400007 -0.413629 0.301123 29 N 1 XYZ -0.788354 0.071198 -0.228259 -0.233904 0.220328 30 H 2 S 0.026144 0.010510 0.071796 -0.000014 -0.317813 31 H 2 S -0.491481 -0.112810 -0.770512 0.000035 0.580327 32 H 2 S -0.004703 0.009452 0.064535 0.000000 -0.239642 33 H 2 X -0.199756 -0.257734 0.277071 -0.356584 0.034135 34 H 2 Y -0.152491 -0.062447 -0.406023 -0.003570 0.316813 35 H 2 Z 0.315122 -0.239334 -0.333162 -0.227736 -0.058424 36 H 3 S 0.026139 0.056880 -0.044982 0.000078 -0.317831 37 H 3 S -0.491538 -0.610880 0.483032 -0.000094 0.580337 38 H 3 S -0.004680 0.051181 -0.040435 -0.000010 -0.239623 39 H 3 X 0.082715 0.308039 -0.358198 0.108630 -0.290244 40 H 3 Y 0.238147 0.098286 0.280417 -0.339253 -0.131752 41 H 3 Z 0.314588 -0.403393 0.077929 0.228130 -0.057737 42 H 4 S 0.026140 -0.067394 -0.026785 -0.000064 -0.317843 43 H 4 S -0.491507 0.723737 0.287601 0.000059 0.580304 44 H 4 S -0.004681 -0.060628 -0.024067 0.000010 -0.239612 45 H 4 X -0.323578 -0.203431 0.140112 0.247780 0.176253 46 H 4 Y 0.234063 -0.011821 0.300816 0.342785 -0.127058 47 H 4 Z 0.055093 0.532923 0.211260 -0.000488 0.240218 41 42 43 44 45 5.2719 5.2720 6.1507 11.9822 12.0746 A A A A A 1 N 1 S -0.000008 0.000007 0.113707 0.005831 0.000000 2 N 1 S -0.000029 0.000027 0.467036 0.018616 -0.000001 3 N 1 X -0.200889 -0.116747 -0.054057 1.627403 -2.664925 4 N 1 Y 0.072914 -0.239512 0.039221 -1.180660 0.291420 5 N 1 Z -0.163299 0.036687 0.084000 -2.529297 -1.850702 6 N 1 S 0.000124 -0.000112 -1.306676 -0.026593 -0.000006 7 N 1 X -0.032173 -0.018666 0.066624 -5.384312 8.783801 8 N 1 Y 0.011671 -0.038278 -0.048357 3.906247 -0.960544 9 N 1 Z -0.026161 0.005866 -0.103494 8.368260 6.100061 10 N 1 S -0.000026 0.000025 0.906474 0.244870 0.000001 11 N 1 X 0.040192 0.023374 0.105914 0.123050 -0.230696 12 N 1 Y -0.014596 0.047961 -0.076832 -0.089268 0.025228 13 N 1 Z 0.032686 -0.007357 -0.164608 -0.191245 -0.160212 14 N 1 XX 0.548027 0.987825 1.583168 0.108927 -0.132294 15 N 1 YY 0.388291 -1.195732 1.722671 0.121766 -0.025155 16 N 1 ZZ -0.936534 0.208116 1.166823 0.070608 0.157438 17 N 1 XY 0.630980 0.282503 0.246419 0.022680 -0.111681 18 N 1 XZ -0.540621 0.222353 0.527740 0.048579 0.086520 19 N 1 YZ 0.433795 0.047355 -0.382901 -0.035247 -0.072809 20 N 1 XXX 1.066448 0.989300 0.791013 2.997176 -4.974875 21 N 1 YYY -0.514162 1.657037 -1.023604 -2.207551 0.548430 22 N 1 ZZZ 0.880075 -0.195716 -0.557169 -4.601945 -3.441818 23 N 1 XXY 0.354805 0.529716 0.590503 -0.909998 0.187242 24 N 1 XXZ 0.493932 0.035928 -0.134818 -2.048357 -1.568592 25 N 1 YYX 0.230641 0.240078 0.021574 1.315882 -2.198829 26 N 1 YYZ 0.248843 -0.205509 0.010529 -2.042023 -1.529819 27 N 1 ZZX 0.704887 -0.192138 -0.521753 1.267406 -2.237498 28 N 1 ZZY -0.523864 0.068522 0.375687 -0.919686 0.291972 29 N 1 XYZ -0.307542 0.123813 0.246231 0.010441 0.030806 30 H 2 S -0.378864 1.205173 -0.902147 -0.082763 0.023927 31 H 2 S -0.178344 0.567381 -0.674216 -0.119505 0.018630 32 H 2 S -0.000746 0.002357 0.000396 -0.010130 0.004183 33 H 2 X -0.009854 0.042728 -0.055646 -0.018079 0.026575 34 H 2 Y -0.349131 1.110733 -0.838202 -0.109028 0.030158 35 H 2 Z 0.028094 -0.082099 0.100285 0.030017 0.015381 36 H 3 S -0.854217 -0.930737 -0.902025 -0.082753 0.184003 37 H 3 S -0.402074 -0.438206 -0.674165 -0.119500 0.143270 38 H 3 S -0.001689 -0.001818 0.000395 -0.010130 0.032164 39 H 3 X 0.739203 0.803926 0.778624 0.097910 -0.212427 40 H 3 Y 0.272424 0.301686 0.315647 0.051386 -0.090449 41 H 3 Z 0.058693 0.060670 0.098502 0.029769 0.000585 42 H 4 S 1.233119 -0.274468 -0.901901 -0.082748 -0.207915 43 H 4 S 0.580499 -0.129267 -0.674104 -0.119498 -0.161894 44 H 4 S 0.002428 -0.000529 0.000391 -0.010131 -0.036348 45 H 4 X 0.529040 -0.115297 -0.421133 -0.068897 -0.106479 46 H 4 Y -0.380034 0.087993 0.303563 0.049709 0.092258 47 H 4 Z 0.936123 -0.208403 -0.667782 -0.076778 -0.218978 46 47 12.0746 41.0934 A A 1 N 1 S 0.000000 -2.228538 2 N 1 S 0.000000 2.651845 3 N 1 X -0.904391 0.014808 4 N 1 Y -3.018279 -0.010741 5 N 1 Z 0.827009 -0.023012 6 N 1 S 0.000009 -1.037109 7 N 1 X 2.980939 -0.036528 8 N 1 Y 9.948467 0.026493 9 N 1 Z -2.725886 0.056775 10 N 1 S -0.000015 -0.142673 11 N 1 X -0.078295 0.017557 12 N 1 Y -0.261295 -0.012734 13 N 1 Z 0.071597 -0.027287 14 N 1 XX -0.149223 0.691331 15 N 1 YY 0.219156 0.711699 16 N 1 ZZ -0.069934 0.630515 17 N 1 XY -0.029630 0.035996 18 N 1 XZ -0.052006 0.077098 19 N 1 YZ 0.013101 -0.055939 20 N 1 XXX -1.721096 0.120337 21 N 1 YYY -5.670757 -0.130485 22 N 1 ZZZ 1.537816 -0.122118 23 N 1 XXY -2.504477 0.042319 24 N 1 XXZ 0.675283 -0.043564 25 N 1 YYX -0.762853 0.021913 26 N 1 YYZ 0.709566 -0.029833 27 N 1 ZZX -0.698731 -0.030711 28 N 1 ZZY -2.471510 0.022010 29 N 1 XYZ -0.023373 0.023248 30 H 2 S -0.226301 -0.104629 31 H 2 S -0.176209 -0.185664 32 H 2 S -0.039552 0.058591 33 H 2 X -0.002064 -0.011487 34 H 2 Y -0.282734 -0.175039 35 H 2 Z 0.013750 0.020733 36 H 3 S 0.133872 -0.104622 37 H 3 S 0.104249 -0.185657 38 H 3 S 0.023399 0.058586 39 H 3 X -0.164432 0.162651 40 H 3 Y -0.034968 0.065791 41 H 3 Z -0.020324 0.020363 42 H 4 S 0.092423 -0.104613 43 H 4 S 0.071975 -0.185648 44 H 4 S 0.016156 0.058582 45 H 4 X 0.067275 -0.087783 46 H 4 Y -0.013435 0.063273 47 H 4 Z 0.097302 -0.139595 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.18 TOTAL CPU TIME = 1.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 100.00% ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -100.4561978002 TWO ELECTRON ENERGY = 31.8775853143 NUCLEAR REPULSION ENERGY = 12.3690611392 ------------------ TOTAL ENERGY = -56.2095513467 ELECTRON-ELECTRON POTENTIAL ENERGY = 31.8775853143 NUCLEUS-ELECTRON POTENTIAL ENERGY = -156.8050245158 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 12.3690611392 ------------------ TOTAL POTENTIAL ENERGY = -112.5583780623 TOTAL KINETIC ENERGY = 56.3488267156 VIRIAL RATIO (V/T) = 1.9975283360 --------------------------------------- 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 1.999882 1.454612 1.160971 1.160978 1.932001 2 0.000039 0.181800 0.542507 0.016831 0.022667 3 0.000039 0.181797 0.209082 0.350269 0.022666 4 0.000039 0.181790 0.087440 0.471922 0.022666 5 0.000000 0.000000 0.000000 0.000000 0.000000 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 N 1 S 1.09419 1.03770 2 N 1 S 0.90023 0.92051 3 N 1 X 0.25404 0.24094 4 N 1 Y 0.24287 0.22950 5 N 1 Z 0.28743 0.27515 6 N 1 S 0.81802 0.43608 7 N 1 X 0.58572 0.34455 8 N 1 Y 0.56713 0.33382 9 N 1 Z 0.64131 0.37739 10 N 1 S 0.67788 0.33172 11 N 1 X 0.46906 0.40754 12 N 1 Y 0.41103 0.37595 13 N 1 Z 0.64241 0.50270 14 N 1 XX 0.01536 0.16482 15 N 1 YY 0.01989 0.16992 16 N 1 ZZ 0.00442 0.15268 17 N 1 XY 0.00230 0.00490 18 N 1 XZ 0.00294 0.00463 19 N 1 YZ 0.00148 0.00243 20 N 1 XXX 0.01890 0.22490 21 N 1 YYY 0.02252 0.22750 22 N 1 ZZZ 0.01004 0.23252 23 N 1 XXY 0.00321 0.08971 24 N 1 XXZ 0.00514 0.10816 25 N 1 YYX 0.00461 0.09351 26 N 1 YYZ 0.00550 0.10263 27 N 1 ZZX 0.00057 0.09493 28 N 1 ZZY -0.00007 0.08515 29 N 1 XYZ 0.00031 0.00076 30 H 2 S 0.27462 0.24749 31 H 2 S 0.39840 0.34369 32 H 2 S 0.05219 0.13266 33 H 2 X 0.00932 0.02015 34 H 2 Y 0.01755 0.04003 35 H 2 Z 0.01175 0.02945 36 H 3 S 0.27462 0.24333 37 H 3 S 0.39841 0.34274 38 H 3 S 0.05219 0.13273 39 H 3 X 0.01751 0.03933 40 H 3 Y 0.00937 0.02174 41 H 3 Z 0.01175 0.02948 42 H 4 S 0.27462 0.23797 43 H 4 S 0.39842 0.34148 44 H 4 S 0.05220 0.13282 45 H 4 X 0.01084 0.02786 46 H 4 Y 0.00930 0.02109 47 H 4 Z 0.01849 0.04329 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 6.5430459 2 0.3884688 0.4415223 3 0.3884657 -0.0330734 0.4415387 4 0.3884640 -0.0330738 -0.0330772 0.4415449 5 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 N 7.708444 -0.708444 7.572679 -0.572679 2 H 0.763844 0.236156 0.813470 0.186530 3 H 0.763854 0.236146 0.809349 0.190651 4 H 0.763858 0.236142 0.804501 0.195499 5 X 0.000000 0.000000 0.000000 0.000000 ------------------------------- 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 0.976 0.946 1 3 0.976 0.946 1 4 0.976 0.946 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 N 2.838 2.838 0.000 2 H 0.948 0.948 0.000 3 H 0.948 0.948 0.000 4 H 0.948 0.948 0.000 5 X 0.000 0.000 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.120575 1.795443 -0.207114 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.701157 -0.508614 -1.089742 1.392066 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 98.98% ---- SURFACE MAPPING GEOMETRY ---- COORD 1= 0.100 COORD 2= 0.000 HAS ENERGY VALUE -56.209551 N 0.03877 0.96827 -0.07068 H 0.00210 -0.00410 0.00200 H 0.95080 1.30790 0.00000 H -0.41360 1.29420 -0.87150 0.75387 0.44960 -1.18213 ---------------------------------- ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z N 7.0 0.1208511934 1.7952426687 -0.2075427527 H 1.0 0.0039684246 -0.0077478765 0.0037794520 H 1.0 1.7967514691 2.4715725249 0.0000000000 H 1.0 -0.7815906685 2.4456832599 -1.6468962361 X 0.0 1.4246012675 0.8496200860 -2.2339078668 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 N 2 H 3 H 4 H 5 X 1 N 0.0000000 0.9626218 * 0.9626282 * 0.9626391 * 1.3697538 * 2 H 0.9626218 * 0.0000000 1.6190675 * 1.6190712 * 1.4741668 * 3 H 0.9626282 * 1.6190675 * 0.0000000 1.6190390 * 1.4740764 * 4 H 0.9626391 * 1.6190712 * 1.6190390 * 0.0000000 1.4740492 * 5 X 1.3697538 * 1.4741668 * 1.4740764 * 1.4740492 * 0.0000000 * ... LESS THAN 3.000 ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 98.98% -------------------- 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 99271 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 = 34 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 214 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 776 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 2864 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC =13331 II,JST,KST,LST = 8 1 1 1 NREC = 2 INTLOC =11846 II,JST,KST,LST = 9 1 1 1 NREC = 3 INTLOC =11757 II,JST,KST,LST = 10 1 1 1 NREC = 4 INTLOC =13157 II,JST,KST,LST = 11 1 1 1 NREC = 8 INTLOC =12101 II,JST,KST,LST = 12 1 1 1 NREC = 10 INTLOC = 5447 II,JST,KST,LST = 13 1 1 1 NREC = 12 INTLOC = 792 II,JST,KST,LST = 14 1 1 1 NREC = 13 INTLOC =13247 II,JST,KST,LST = 15 1 1 1 NREC = 20 INTLOC = 4261 II,JST,KST,LST = 16 1 1 1 NREC = 22 INTLOC =11326 II,JST,KST,LST = 17 1 1 1 NREC = 25 INTLOC = 6101 II,JST,KST,LST = 18 1 1 1 NREC = 28 INTLOC = 3715 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 554760 37 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.12 TOTAL CPU TIME = 1.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.1 SECONDS, CPU UTILIZATION IS 99.09% -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 12.5246569728 MAXIT = 30 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T DENSITY MATRIX CONV= 1.00E-05 SOSCF WILL OPTIMIZE 210 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF STEP= 46961 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -56.2056038464 -56.2056038464 0.007470115 0.014555077 2 1 0 -56.2064148202 -0.0008109738 0.006543502 0.003545398 3 2 0 -56.2064959340 -0.0000811138 0.001331604 0.001074545 4 3 0 -56.2065048484 -0.0000089145 0.000905218 0.000331149 5 4 0 -56.2065057122 -0.0000008637 0.000257242 0.000083045 6 5 0 -56.2065057747 -0.0000000625 0.000032345 0.000018291 7 6 0 -56.2065057792 -0.0000000045 0.000012072 0.000004620 8 7 0 -56.2065057794 -0.0000000002 0.000002948 0.000001343 9 8 0 -56.2065057795 0.0000000000 0.000000342 0.000000237 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.2 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -56.2065057795 AFTER 9 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -15.5034 -1.1456 -0.6524 -0.6524 -0.4031 A A A A A 1 N 1 S 0.557546 -0.108909 0.000001 0.000000 -0.022324 2 N 1 S 0.467828 -0.178173 0.000001 0.000000 -0.038800 3 N 1 X 0.001199 0.012393 0.063986 0.172884 -0.132239 4 N 1 Y -0.000869 -0.008990 0.197119 -0.024480 0.095935 5 N 1 Z -0.001863 -0.019259 -0.050841 0.122664 0.205524 6 N 1 S 0.006220 0.470734 -0.000004 0.000000 0.112609 7 N 1 X -0.002164 0.021198 0.094894 0.256397 -0.194334 8 N 1 Y 0.001570 -0.015377 0.292339 -0.036306 0.140983 9 N 1 Z 0.003364 -0.032942 -0.075401 0.181919 0.302030 10 N 1 S 0.000488 0.342386 -0.000005 -0.000002 0.127147 11 N 1 X 0.000076 0.008950 0.061384 0.165861 -0.249803 12 N 1 Y -0.000055 -0.006492 0.189105 -0.023486 0.181222 13 N 1 Z -0.000118 -0.013909 -0.048774 0.117682 0.388238 14 N 1 XX -0.000696 0.007576 0.020753 0.019513 -0.002764 15 N 1 YY -0.000703 0.010043 -0.030575 0.004312 -0.001425 16 N 1 ZZ -0.000674 0.000209 0.009821 -0.023825 -0.006765 17 N 1 XY -0.000013 0.004361 0.005730 0.012712 0.002368 18 N 1 XZ -0.000028 0.009340 0.004845 -0.012780 0.005073 19 N 1 YZ 0.000020 -0.006777 -0.004170 0.008878 -0.003680 20 N 1 XXX 0.001195 0.005005 0.003907 0.007356 -0.008036 21 N 1 YYY -0.000966 -0.007392 0.011300 -0.001436 0.007883 22 N 1 ZZZ -0.001737 -0.002250 -0.000747 0.001822 0.004948 23 N 1 XXY -0.000200 0.005463 0.003976 0.003457 -0.001265 24 N 1 XXZ -0.000757 -0.000068 0.001103 0.007250 0.000845 25 N 1 YYX 0.000461 -0.000540 0.003878 0.002718 -0.002064 26 N 1 YYZ -0.000706 0.001210 -0.005228 0.002677 0.003096 27 N 1 ZZX 0.000376 -0.004966 -0.002667 0.004849 0.006038 28 N 1 ZZY -0.000274 0.003579 0.000742 -0.003999 -0.004373 29 N 1 XYZ 0.000087 0.002169 0.002535 -0.002387 0.004008 30 H 2 S 0.000205 0.091169 -0.170918 0.022805 -0.027105 31 H 2 S 0.000056 0.082288 -0.230521 0.030759 -0.009027 32 H 2 S -0.000021 0.001426 -0.076257 0.010176 -0.015688 33 H 2 X 0.000021 0.001808 0.000606 0.012139 -0.011100 34 H 2 Y 0.000084 0.014880 -0.017120 0.002407 0.008464 35 H 2 Z -0.000034 -0.003065 0.002852 0.007425 0.017245 36 H 3 S 0.000205 0.091168 0.105211 0.136615 -0.027104 37 H 3 S 0.000056 0.082288 0.141903 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1.965690 -0.635638 0.759146 -0.371255 -1.163558 44 H 4 S -0.169723 0.054902 0.154149 -0.075420 -0.132316 45 H 4 X 0.478841 -0.350395 0.322073 -0.543165 -0.421692 46 H 4 Y -0.465043 -0.120562 -0.553269 -0.262679 0.303810 47 H 4 Z 1.327369 -0.429014 0.154761 -0.074836 -0.786115 31 32 33 34 35 3.4347 3.4347 3.7777 4.0844 4.0844 A A A A A 1 N 1 S 0.000026 -0.000007 -0.042768 -0.000001 0.000000 2 N 1 S 0.000063 -0.000016 -0.114460 -0.000002 0.000001 3 N 1 X 0.048529 0.329418 -0.233450 -0.061078 0.149612 4 N 1 Y 0.357526 0.030287 0.169353 0.141870 0.100956 5 N 1 Z -0.135557 0.197793 0.362831 -0.105516 0.049143 6 N 1 S -0.000428 0.000116 0.697589 0.000042 -0.000002 7 N 1 X 0.139106 0.944218 -0.501088 -0.045866 0.112317 8 N 1 Y 1.024800 0.086817 0.363500 0.106502 0.075777 9 N 1 Z -0.388547 0.566930 0.778815 -0.079224 0.036903 10 N 1 S -0.000837 0.000212 1.150762 0.000053 0.000011 11 N 1 X 0.070397 0.477900 -0.119245 -0.008289 0.020302 12 N 1 Y 0.518688 0.043940 0.086515 0.019232 0.013683 13 N 1 Z -0.196640 0.286936 0.185339 -0.014325 0.006669 14 N 1 XX 0.574061 0.453888 -0.045398 -0.009852 -0.319103 15 N 1 YY -0.847658 -0.051523 0.009790 0.279910 0.192780 16 N 1 ZZ 0.273634 -0.402367 -0.210157 -0.270047 0.126332 17 N 1 XY -0.148000 0.710636 0.097527 0.024041 -0.134558 18 N 1 XZ 0.465646 -0.195709 0.208879 -0.123621 0.083136 19 N 1 YZ 0.143358 0.466448 -0.151564 0.108699 -0.016774 20 N 1 XXX -0.183990 -0.658477 0.597545 0.484578 -0.579666 21 N 1 YYY -0.776617 -0.063269 -0.408407 -0.382320 -0.280283 22 N 1 ZZZ 0.265334 -0.388069 -1.088003 0.827765 -0.383980 23 N 1 XXY -0.237847 -0.144768 -0.241183 -0.726345 0.151999 24 N 1 XXZ 0.097045 -0.186692 -0.515979 0.084301 0.388494 25 N 1 YYX -0.046167 -0.208898 0.286103 0.415637 -0.301234 26 N 1 YYZ 0.113893 -0.119862 -0.444683 -0.032256 -0.414789 27 N 1 ZZX 0.090059 -0.285325 0.469512 -0.392813 -0.569530 28 N 1 ZZY -0.215367 0.102993 -0.340614 -0.323893 -0.888332 29 N 1 XYZ -0.052985 0.060633 0.126081 0.434145 -0.041476 30 H 2 S 0.436922 0.032987 -0.104124 0.058615 0.040915 31 H 2 S 0.306749 0.023076 -0.535254 -0.815916 -0.569513 32 H 2 S 0.348885 0.026358 -0.024342 0.252962 0.176571 33 H 2 X -0.007461 0.249361 -0.066835 -0.128116 0.027417 34 H 2 Y 0.616744 0.049030 -0.376487 -0.573727 -0.399292 35 H 2 Z -0.039425 0.156659 0.110553 0.088702 0.136546 36 H 3 S -0.189693 -0.394809 -0.104113 0.006128 -0.071218 37 H 3 S -0.132813 -0.277020 -0.535238 -0.085285 0.991317 38 H 3 S -0.151541 -0.315298 -0.024339 0.026438 -0.307360 39 H 3 X 0.184230 0.559066 0.336725 0.025424 -0.636182 40 H 3 Y 0.302271 0.081663 0.181638 0.116903 -0.295214 41 H 3 Z -0.132421 0.092774 0.109707 -0.048304 -0.154058 42 H 4 S -0.246869 0.361731 -0.104100 -0.064753 0.030315 43 H 4 S -0.172912 0.253674 -0.535224 0.901092 -0.421835 44 H 4 S -0.197202 0.288906 -0.024332 -0.279396 0.130793 45 H 4 X -0.010198 0.322380 -0.243662 0.397019 -0.112305 46 H 4 Y 0.308317 -0.026737 0.175804 -0.226900 0.207946 47 H 4 Z -0.293486 0.429542 -0.261004 0.468155 -0.219304 36 37 38 39 40 4.2898 4.4734 4.4734 4.6636 4.6737 A A A A A 1 N 1 S 0.010263 -0.000003 -0.000006 0.118613 0.000000 2 N 1 S 0.027328 -0.000012 -0.000020 0.461180 0.000000 3 N 1 X 0.053200 0.031898 -0.023742 0.008635 0.000020 4 N 1 Y -0.038590 -0.017025 -0.039297 -0.006263 0.000002 5 N 1 Z -0.082680 0.028484 0.003082 -0.013422 0.000012 6 N 1 S -0.170659 0.000030 0.000059 -1.153627 0.000000 7 N 1 X 0.114421 -0.005110 0.003792 0.060248 0.000017 8 N 1 Y -0.083003 0.002739 0.006324 -0.043708 0.000003 9 N 1 Z -0.177836 -0.004538 -0.000477 -0.093618 0.000010 10 N 1 S -0.788212 0.000101 0.000159 -0.777199 0.000000 11 N 1 X -0.151887 -0.343182 0.255441 0.014914 0.000050 12 N 1 Y 0.110204 0.183270 0.423033 -0.010774 0.000017 13 N 1 Z 0.236037 -0.306399 -0.033160 -0.023182 0.000024 14 N 1 XX 0.033098 0.111706 -0.078883 1.172786 -0.000099 15 N 1 YY 0.059931 0.041146 0.095350 1.174328 0.000020 16 N 1 ZZ -0.046974 -0.152926 -0.016597 1.168301 0.000079 17 N 1 XY 0.047356 -0.086776 -0.043601 0.002667 -0.000076 18 N 1 XZ 0.101514 -0.040295 0.083684 0.005673 0.000037 19 N 1 YZ -0.073603 0.009457 0.122452 -0.004133 -0.000050 20 N 1 XXX -0.513572 -0.123621 -0.573925 -0.332294 -0.508531 21 N 1 YYY 0.307835 -0.074854 -0.133517 0.559457 0.022026 22 N 1 ZZZ 0.236353 0.876095 0.091407 0.101657 0.001301 23 N 1 XXY 0.287874 0.434082 0.339311 -0.492006 0.393271 24 N 1 XXZ -0.002423 -0.860584 0.511700 -0.023956 -0.622408 25 N 1 YYX -0.275399 -0.330250 0.809755 0.086473 0.985896 26 N 1 YYZ 0.447464 -0.749370 -0.681326 -0.166799 0.620520 27 N 1 ZZX 0.474028 0.009401 0.322472 0.394345 -0.303864 28 N 1 ZZY -0.345164 -0.073858 0.439480 -0.283963 -0.422838 29 N 1 XYZ 0.791062 -0.051534 0.223413 -0.244587 -0.239111 30 H 2 S -0.032911 -0.045167 -0.101710 0.312488 -0.000013 31 H 2 S 0.413095 0.284160 0.639903 -0.623520 0.000010 32 H 2 S 0.000199 -0.014918 -0.033585 0.245616 0.000002 33 H 2 X 0.213462 0.173768 -0.337088 -0.036309 -0.375365 34 H 2 Y 0.097747 0.138259 0.304019 -0.346994 -0.003773 35 H 2 Z -0.335714 0.321410 0.258464 0.062304 -0.239746 36 H 3 S -0.032895 -0.065469 0.089940 0.312508 0.000078 37 H 3 S 0.413094 0.412071 -0.566133 -0.623551 0.000019 38 H 3 S 0.000188 -0.021648 0.029699 0.245599 -0.000020 39 H 3 X -0.026423 -0.157349 0.369180 0.318241 0.114303 40 H 3 Y -0.234061 -0.155858 -0.263893 0.143284 -0.357177 41 H 3 Z -0.335272 0.369031 -0.185215 0.061555 0.240234 42 H 4 S -0.032893 0.110628 0.011738 0.312519 -0.000065 43 H 4 S 0.413058 -0.696325 -0.073895 -0.623523 -0.000029 44 H 4 S 0.000188 0.036552 0.003857 0.245590 0.000018 45 H 4 X 0.318627 0.190945 -0.186523 -0.191652 0.260899 46 H 4 Y -0.230592 -0.093147 -0.295779 0.138155 0.360915 47 H 4 Z -0.114901 -0.505190 -0.053120 -0.264123 -0.000576 41 42 43 44 45 5.3513 5.3513 6.2306 11.9761 12.0874 A A A A A 1 N 1 S -0.000006 0.000005 0.112172 0.004911 0.000000 2 N 1 S -0.000024 0.000018 0.462330 0.015930 0.000000 3 N 1 X -0.196291 -0.122945 -0.044992 1.626561 -2.688803 4 N 1 Y 0.080551 -0.236216 0.032641 -1.180045 0.217048 5 N 1 Z -0.163904 0.031158 0.069912 -2.527969 -1.831363 6 N 1 S 0.000105 -0.000070 -1.226788 -0.015598 -0.000006 7 N 1 X 0.034322 0.021528 0.064482 -5.381852 8.847692 8 N 1 Y -0.014089 0.041371 -0.046792 3.904450 -0.714214 9 N 1 Z 0.028652 -0.005456 -0.100163 8.364372 6.026229 10 N 1 S -0.000019 0.000020 0.784389 0.189646 0.000001 11 N 1 X 0.090901 0.056951 0.076767 0.114695 -0.243925 12 N 1 Y -0.037315 0.109436 -0.055696 -0.083207 0.019691 13 N 1 Z 0.075914 -0.014444 -0.119304 -0.178258 -0.166140 14 N 1 XX 0.470201 1.019111 1.601442 0.094478 -0.132204 15 N 1 YY 0.431142 -1.187922 1.756972 0.106487 -0.020676 16 N 1 ZZ -0.901528 0.168950 1.137071 0.058626 0.152872 17 N 1 XY 0.709368 0.288781 0.274846 0.021220 -0.131340 18 N 1 XZ -0.549503 0.266732 0.588647 0.045451 0.084968 19 N 1 YZ 0.457010 0.142853 -0.427083 -0.032977 -0.083202 20 N 1 XXX 1.053895 0.958088 0.741404 2.981560 -5.030914 21 N 1 YYY -0.568484 1.644326 -1.003515 -2.192186 0.409662 22 N 1 ZZZ 0.767603 -0.144346 -0.504008 -4.585716 -3.401118 23 N 1 XXY 0.294763 0.600501 0.636594 -0.912517 0.123803 24 N 1 XXZ 0.631862 0.120917 -0.116012 -2.042512 -1.572833 25 N 1 YYX 0.276046 0.363387 -0.012257 1.311879 -2.229342 26 N 1 YYZ 0.356039 -0.310843 0.065630 -2.036138 -1.521705 27 N 1 ZZX 0.726469 -0.135224 -0.514816 1.270853 -2.263879 28 N 1 ZZY -0.523712 0.101469 0.370482 -0.922162 0.234136 29 N 1 XYZ -0.312537 0.149762 0.309785 0.010594 0.031941 30 H 2 S -0.439640 1.251951 -0.962253 -0.074416 0.020066 31 H 2 S -0.240631 0.685273 -0.606980 -0.093472 0.016571 32 H 2 S 0.003035 -0.008653 -0.002888 -0.008407 0.003018 33 H 2 X -0.057841 0.051533 -0.076036 -0.019358 0.033159 34 H 2 Y -0.409178 1.164080 -0.819045 -0.088118 0.024699 35 H 2 Z 0.018990 -0.126373 0.131906 0.031691 0.018431 36 H 3 S -0.864350 -1.006758 -0.962180 -0.074409 0.204919 37 H 3 S -0.473045 -0.551075 -0.606941 -0.093469 0.169234 38 H 3 S 0.005962 0.006960 -0.002888 -0.008407 0.030814 39 H 3 X 0.740901 0.880537 0.754117 0.077656 -0.227438 40 H 3 Y 0.320958 0.319122 0.329082 0.046053 -0.105849 41 H 3 Z 0.061926 0.108934 0.130134 0.031484 -0.008850 42 H 4 S 1.304030 -0.245218 -0.962064 -0.074405 -0.224972 43 H 4 S 0.713738 -0.134265 -0.606879 -0.093466 -0.185801 44 H 4 S -0.009002 0.001700 -0.002893 -0.008407 -0.033833 45 H 4 X 0.586568 -0.136803 -0.439721 -0.061863 -0.119810 46 H 4 Y -0.432797 0.044742 0.317057 0.044651 0.106503 47 H 4 Z 0.979220 -0.184111 -0.632377 -0.057633 -0.223507 46 47 12.0874 41.1156 A A 1 N 1 S 0.000000 -2.228932 2 N 1 S -0.000001 2.653400 3 N 1 X -0.839106 0.012556 4 N 1 Y -3.027229 -0.009108 5 N 1 Z 0.873194 -0.019513 6 N 1 S 0.000007 -1.023125 7 N 1 X 2.761132 -0.029467 8 N 1 Y 9.961293 0.021372 9 N 1 Z -2.873306 0.045802 10 N 1 S -0.000015 -0.162724 11 N 1 X -0.076127 0.013078 12 N 1 Y -0.274639 -0.009486 13 N 1 Z 0.079221 -0.020326 14 N 1 XX -0.154898 0.699666 15 N 1 YY 0.227315 0.722682 16 N 1 ZZ -0.072423 0.630929 17 N 1 XY -0.020639 0.040684 18 N 1 XZ -0.067411 0.087143 19 N 1 YZ 0.001437 -0.063225 20 N 1 XXX -1.598385 0.109610 21 N 1 YYY -5.702630 -0.124674 22 N 1 ZZZ 1.621475 -0.107194 23 N 1 XXY -2.521009 0.049514 24 N 1 XXZ 0.711671 -0.037276 25 N 1 YYX -0.720755 0.015671 26 N 1 YYZ 0.764059 -0.019845 27 N 1 ZZX -0.643419 -0.033434 28 N 1 ZZY -2.486145 0.023966 29 N 1 XYZ -0.029593 0.029720 30 H 2 S -0.248218 -0.113463 31 H 2 S -0.205001 -0.181979 32 H 2 S -0.037322 0.060379 33 H 2 X -0.010680 -0.015809 34 H 2 Y -0.301524 -0.175202 35 H 2 Z 0.027177 0.027503 36 H 3 S 0.141490 -0.113459 37 H 3 S 0.116863 -0.181975 38 H 3 S 0.021274 0.060375 39 H 3 X -0.168962 0.161464 40 H 3 Y -0.035868 0.069961 41 H 3 Z -0.031152 0.027127 42 H 4 S 0.106728 -0.113452 43 H 4 S 0.088155 -0.181967 44 H 4 S 0.016050 0.060372 45 H 4 X 0.081610 -0.093481 46 H 4 Y -0.016271 0.067398 47 H 4 Z 0.105984 -0.135713 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.18 TOTAL CPU TIME = 1.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.3 SECONDS, CPU UTILIZATION IS 99.22% ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -100.7484800139 TWO ELECTRON ENERGY = 32.0173172617 NUCLEAR REPULSION ENERGY = 12.5246569728 ------------------ TOTAL ENERGY = -56.2065057795 ELECTRON-ELECTRON POTENTIAL ENERGY = 32.0173172617 NUCLEUS-ELECTRON POTENTIAL ENERGY = -157.1604352021 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 12.5246569728 ------------------ TOTAL POTENTIAL ENERGY = -112.6184609677 TOTAL KINETIC ENERGY = 56.4119551882 VIRIAL RATIO (V/T) = 1.9963580520 --------------------------------------- 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 1.999888 1.453048 1.169806 1.169811 1.938156 2 0.000037 0.182319 0.536693 0.016759 0.020615 3 0.000037 0.182319 0.207924 0.345537 0.020614 4 0.000037 0.182313 0.085578 0.467893 0.020614 5 0.000000 0.000000 0.000000 0.000000 0.000000 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 N 1 S 1.09409 1.03730 2 N 1 S 0.90027 0.92020 3 N 1 X 0.25751 0.24434 4 N 1 Y 0.24612 0.23266 5 N 1 Z 0.29156 0.27925 6 N 1 S 0.80962 0.42743 7 N 1 X 0.59334 0.34811 8 N 1 Y 0.57459 0.33747 9 N 1 Z 0.64938 0.38076 10 N 1 S 0.66456 0.32260 11 N 1 X 0.47147 0.40664 12 N 1 Y 0.41178 0.37390 13 N 1 Z 0.64978 0.50533 14 N 1 XX 0.01553 0.16207 15 N 1 YY 0.02063 0.16793 16 N 1 ZZ 0.00319 0.14783 17 N 1 XY 0.00283 0.00589 18 N 1 XZ 0.00315 0.00491 19 N 1 YZ 0.00162 0.00275 20 N 1 XXX 0.01828 0.22489 21 N 1 YYY 0.02237 0.22832 22 N 1 ZZZ 0.00835 0.23148 23 N 1 XXY 0.00353 0.09204 24 N 1 XXZ 0.00556 0.11090 25 N 1 YYX 0.00502 0.09601 26 N 1 YYZ 0.00601 0.10495 27 N 1 ZZX 0.00045 0.09697 28 N 1 ZZY -0.00030 0.08674 29 N 1 XYZ 0.00042 0.00095 30 H 2 S 0.27778 0.24801 31 H 2 S 0.39133 0.33962 32 H 2 S 0.04871 0.13046 33 H 2 X 0.00934 0.02091 34 H 2 Y 0.01706 0.04062 35 H 2 Z 0.01220 0.03152 36 H 3 S 0.27778 0.24338 37 H 3 S 0.39133 0.33862 38 H 3 S 0.04871 0.13053 39 H 3 X 0.01699 0.03992 40 H 3 Y 0.00942 0.02265 41 H 3 Z 0.01220 0.03152 42 H 4 S 0.27777 0.23776 43 H 4 S 0.39134 0.33735 44 H 4 S 0.04871 0.13062 45 H 4 X 0.01117 0.02945 46 H 4 Y 0.00934 0.02190 47 H 4 Z 0.01810 0.04450 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 6.5550626 2 0.3918841 0.4273773 3 0.3918820 -0.0314186 0.4273903 4 0.3918806 -0.0314190 -0.0314220 0.4273955 5 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 N 7.730709 -0.730709 7.580653 -0.580653 2 H 0.756424 0.243576 0.811144 0.188856 3 H 0.756432 0.243568 0.806621 0.193379 4 H 0.756435 0.243565 0.801582 0.198418 5 X 0.000000 0.000000 0.000000 0.000000 ------------------------------- 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 0.963 0.945 1 3 0.963 0.945 1 4 0.963 0.945 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 N 2.834 2.834 0.000 2 H 0.946 0.946 0.000 3 H 0.946 0.946 0.000 4 H 0.946 0.946 0.000 5 X 0.000 0.000 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.159715 1.767055 -0.267947 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.595394 -0.431893 -0.925363 1.182084 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 1.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.3 SECONDS, CPU UTILIZATION IS 100.00% ---- SURFACE MAPPING GEOMETRY ---- COORD 1= 0.150 COORD 2= 0.000 HAS ENERGY VALUE -56.206506 N 0.06395 0.95000 -0.10983 H 0.00210 -0.00410 0.00200 H 0.95080 1.30790 0.00000 H -0.41360 1.29420 -0.87150 0.75387 0.44960 -1.18213 ---------------------------------- ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z N 7.0 0.1684418651 1.7607246927 -0.2815109761 H 1.0 0.0039684246 -0.0077478765 0.0037794520 H 1.0 1.7967514691 2.4715725249 0.0000000000 H 1.0 -0.7815906685 2.4456832599 -1.6468962361 X 0.0 1.4246012675 0.8496200860 -2.2339078668 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 N 2 H 3 H 4 H 5 X 1 N 0.0000000 0.9519217 * 0.9519228 * 0.9519319 * 1.3197538 * 2 H 0.9519217 * 0.0000000 1.6190675 * 1.6190712 * 1.4741668 * 3 H 0.9519228 * 1.6190675 * 0.0000000 1.6190390 * 1.4740764 * 4 H 0.9519319 * 1.6190712 * 1.6190390 * 0.0000000 1.4740492 * 5 X 1.3197538 * 1.4741668 * 1.4740764 * 1.4740492 * 0.0000000 * ... LESS THAN 3.000 ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.3 SECONDS, CPU UTILIZATION IS 100.00% -------------------- 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 99271 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 = 34 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 214 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 776 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 2864 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC =13331 II,JST,KST,LST = 8 1 1 1 NREC = 2 INTLOC =11846 II,JST,KST,LST = 9 1 1 1 NREC = 3 INTLOC =11757 II,JST,KST,LST = 10 1 1 1 NREC = 4 INTLOC =13157 II,JST,KST,LST = 11 1 1 1 NREC = 8 INTLOC =12101 II,JST,KST,LST = 12 1 1 1 NREC = 10 INTLOC = 5447 II,JST,KST,LST = 13 1 1 1 NREC = 12 INTLOC = 792 II,JST,KST,LST = 14 1 1 1 NREC = 13 INTLOC =13247 II,JST,KST,LST = 15 1 1 1 NREC = 20 INTLOC = 4262 II,JST,KST,LST = 16 1 1 1 NREC = 22 INTLOC =11327 II,JST,KST,LST = 17 1 1 1 NREC = 25 INTLOC = 6102 II,JST,KST,LST = 18 1 1 1 NREC = 28 INTLOC = 3716 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 554761 37 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.12 TOTAL CPU TIME = 1.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.4 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 12.6544686672 MAXIT = 30 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T DENSITY MATRIX CONV= 1.00E-05 SOSCF WILL OPTIMIZE 210 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF STEP= 46961 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -56.2020152406 -56.2020152406 0.007547493 0.015406430 2 1 0 -56.2028352873 -0.0008200467 0.005467042 0.003545624 3 2 0 -56.2029114957 -0.0000762084 0.001524666 0.001018614 4 3 0 -56.2029201252 -0.0000086295 0.000848428 0.000368975 5 4 0 -56.2029209074 -0.0000007822 0.000284033 0.000087443 6 5 0 -56.2029209747 -0.0000000673 0.000030969 0.000018101 7 6 0 -56.2029209788 -0.0000000041 0.000011202 0.000004801 8 7 0 -56.2029209790 -0.0000000002 0.000002595 0.000001123 9 8 0 -56.2029209790 0.0000000000 0.000000372 0.000000226 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.1 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -56.2029209790 AFTER 9 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -15.4978 -1.1471 -0.6597 -0.6597 -0.3980 A A A A A 1 N 1 S 0.557516 -0.109381 0.000001 0.000000 -0.017771 2 N 1 S 0.467790 -0.178904 0.000001 0.000000 -0.030901 3 N 1 X 0.000964 0.010065 0.064762 0.173478 -0.133306 4 N 1 Y -0.000699 -0.007301 0.197934 -0.025148 0.096709 5 N 1 Z -0.001498 -0.015642 -0.050723 0.123359 0.207181 6 N 1 S 0.006398 0.471642 -0.000004 0.000000 0.088875 7 N 1 X -0.001732 0.017279 0.096220 0.257745 -0.196158 8 N 1 Y 0.001257 -0.012533 0.294080 -0.037363 0.142306 9 N 1 Z 0.002692 -0.026851 -0.075361 0.183280 0.304863 10 N 1 S 0.000541 0.341542 -0.000006 -0.000001 0.101031 11 N 1 X 0.000064 0.007188 0.061937 0.165915 -0.252756 12 N 1 Y -0.000046 -0.005214 0.189300 -0.024052 0.183364 13 N 1 Z -0.000099 -0.011170 -0.048510 0.117981 0.392827 14 N 1 XX -0.000740 0.007896 0.020512 0.017002 -0.002341 15 N 1 YY -0.000744 0.010691 -0.029193 0.004247 -0.001315 16 N 1 ZZ -0.000727 -0.000452 0.008681 -0.021250 -0.005408 17 N 1 XY -0.000008 0.004941 0.004351 0.014955 0.001815 18 N 1 XZ -0.000016 0.010584 0.006712 -0.011752 0.003888 19 N 1 YZ 0.000012 -0.007679 -0.001322 0.009856 -0.002820 20 N 1 XXX 0.000977 0.004739 0.003613 0.007129 -0.007791 21 N 1 YYY -0.000813 -0.007330 0.011222 -0.001452 0.007568 22 N 1 ZZZ -0.001402 -0.002149 -0.000384 0.000950 0.004402 23 N 1 XXY -0.000120 0.005795 0.004164 0.003583 -0.001085 24 N 1 XXZ -0.000608 -0.000085 0.001458 0.008130 0.000566 25 N 1 YYX 0.000360 -0.000755 0.004457 0.002887 -0.002055 26 N 1 YYZ -0.000548 0.001566 -0.006028 0.002963 0.003103 27 N 1 ZZX 0.000283 -0.004701 -0.002812 0.004941 0.006347 28 N 1 ZZY -0.000206 0.003385 0.000625 -0.004156 -0.004599 29 N 1 XYZ 0.000103 0.002823 0.002844 -0.002519 0.004510 30 H 2 S 0.000206 0.091676 -0.172110 0.023458 -0.021517 31 H 2 S 0.000037 0.082058 -0.225546 0.030742 -0.006308 32 H 2 S -0.000022 0.001236 -0.072716 0.009912 -0.012027 33 H 2 X 0.000021 0.002019 0.000029 0.011654 -0.011224 34 H 2 Y 0.000082 0.014441 -0.016007 0.002299 0.008718 35 H 2 Z -0.000034 -0.003387 0.003645 0.006950 0.017436 36 H 3 S 0.000206 0.091677 0.106372 0.137322 -0.021516 37 H 3 S 0.000037 0.082059 0.139400 0.179959 -0.006306 38 H 3 S -0.000022 0.001236 0.044942 0.058022 -0.012026 39 H 3 X -0.000071 -0.013087 -0.011893 -0.009605 -0.011771 40 H 3 Y -0.000045 -0.006448 0.004684 -0.011901 0.007963 41 H 3 Z -0.000033 -0.003356 -0.007462 0.002443 0.017437 42 H 4 S 0.000206 0.091675 0.065740 -0.160781 -0.021516 43 H 4 S 0.000037 0.082058 0.086152 -0.210704 -0.006306 44 H 4 S -0.000022 0.001236 0.027775 -0.067935 -0.012026 45 H 4 X 0.000061 0.008638 0.010743 -0.005051 -0.010985 46 H 4 Y -0.000044 -0.006230 0.007895 0.010037 0.007971 47 H 4 Z 0.000051 0.010520 0.004696 -0.011527 0.017938 6 7 8 9 10 0.1660 0.2344 0.2344 0.5461 0.5461 A A A A A 1 N 1 S -0.043125 0.000001 0.000000 0.000000 0.000002 2 N 1 S -0.082396 0.000001 0.000000 0.000000 0.000004 3 N 1 X 0.012967 0.015728 -0.089315 0.048398 0.016079 4 N 1 Y -0.009406 0.097561 -0.005528 -0.004931 0.054730 5 N 1 Z -0.020156 -0.035420 -0.054887 0.033443 -0.015201 6 N 1 S 0.106549 -0.000001 0.000001 0.000001 -0.000011 7 N 1 X 0.019071 0.020454 -0.116156 0.108791 0.036146 8 N 1 Y -0.013834 0.126880 -0.007189 -0.011083 0.123032 9 N 1 Z -0.029642 -0.046064 -0.071383 0.075173 -0.034170 10 N 1 S 1.499585 -0.000018 -0.000012 0.000024 -0.000139 11 N 1 X 0.059480 0.107160 -0.608512 1.468905 0.488058 12 N 1 Y -0.043145 0.664706 -0.037663 -0.149654 1.661252 13 N 1 Z -0.092454 -0.241323 -0.373953 1.014987 -0.461375 14 N 1 XX -0.035570 -0.004040 0.000900 0.016551 0.016397 15 N 1 YY -0.033970 0.004537 -0.000102 0.002679 -0.025098 16 N 1 ZZ -0.040348 -0.000495 -0.000796 -0.019228 0.008696 17 N 1 XY 0.002828 0.002332 0.006378 0.010467 0.004364 18 N 1 XZ 0.006057 -0.004449 -0.000269 -0.010318 0.004254 19 N 1 YZ -0.004395 -0.003173 0.004285 0.007097 -0.003718 20 N 1 XXX 0.006734 -0.005614 0.030968 0.018317 0.008955 21 N 1 YYY -0.010134 -0.032103 0.001815 -0.002767 0.029837 22 N 1 ZZZ -0.003491 0.014272 0.022117 0.000626 -0.000267 23 N 1 XXY 0.007702 -0.014580 -0.001234 0.011288 0.010273 24 N 1 XXZ -0.000391 0.006320 0.003579 0.023182 0.003881 25 N 1 YYX -0.000863 0.000217 0.012797 0.007528 0.012362 26 N 1 YYZ 0.001873 0.001260 0.008166 0.007076 -0.017662 27 N 1 ZZX -0.006112 -0.004555 0.013054 0.012904 -0.009419 28 N 1 ZZY 0.004400 -0.015971 0.002972 -0.012161 0.000607 29 N 1 XYZ 0.003873 0.002134 0.000963 -0.007193 0.008699 30 H 2 S -0.022930 0.005667 -0.000269 -0.007127 0.071799 31 H 2 S 0.008374 -0.172389 0.008196 -0.180001 1.813475 32 H 2 S -0.745109 1.971816 -0.093750 0.018723 -0.188567 33 H 2 X 0.000386 -0.002847 0.002284 0.015349 0.011359 34 H 2 Y 0.000678 -0.026745 0.001293 -0.009935 0.101770 35 H 2 Z -0.000616 0.005102 0.001130 0.012094 -0.015812 36 H 3 S -0.022930 -0.002599 0.005044 -0.058616 -0.042063 37 H 3 S 0.008377 0.079095 -0.153396 -1.480358 -1.062507 38 H 3 S -0.745109 -0.904707 1.754542 0.153975 0.110464 39 H 3 X -0.000524 -0.010652 0.022085 0.079315 0.050783 40 H 3 Y -0.000580 -0.006949 0.009021 0.024505 0.036791 41 H 3 Z -0.000614 -0.001063 0.005059 0.019691 0.001217 42 H 4 S -0.022930 -0.003067 -0.004776 0.065743 -0.029719 43 H 4 S 0.008378 0.093290 0.145197 1.660354 -0.750718 44 H 4 S -0.745119 -1.067085 -1.660777 -0.172715 0.078055 45 H 4 X 0.000785 0.006844 0.013413 0.055064 -0.012390 46 H 4 Y -0.000567 -0.007578 -0.007975 -0.029824 0.030786 47 H 4 Z 0.000222 0.010945 0.017028 0.071675 -0.032435 11 12 13 14 15 0.6290 0.8134 0.9699 0.9699 1.0406 A A A A A 1 N 1 S -0.039121 -0.001341 -0.000003 0.000001 0.098979 2 N 1 S -0.061090 -0.004042 -0.000004 0.000002 0.137574 3 N 1 X -0.002178 0.153457 -0.175801 -0.211469 -0.000225 4 N 1 Y 0.001586 -0.111327 0.178458 -0.236549 0.000170 5 N 1 Z 0.003384 -0.238500 -0.196415 -0.025648 0.000339 6 N 1 S 0.149410 0.020701 0.000039 -0.000016 -1.382697 7 N 1 X 0.003862 0.278791 -0.324760 -0.390649 0.000031 8 N 1 Y -0.002787 -0.202251 0.329667 -0.436979 -0.000008 9 N 1 Z -0.005999 -0.433292 -0.362840 -0.047381 -0.000061 10 N 1 S 2.547727 -0.166685 -0.000154 0.000059 4.220762 11 N 1 X 0.296688 -0.599483 0.943939 1.135462 0.130195 12 N 1 Y -0.215016 0.434905 -0.958220 1.270136 -0.094442 13 N 1 Z -0.461056 0.931715 1.054650 0.137707 -0.202298 14 N 1 XX 0.046008 -0.008834 -0.000283 0.041435 -0.175938 15 N 1 YY 0.051259 -0.012742 0.029640 -0.037500 -0.161393 16 N 1 ZZ 0.030310 0.002844 -0.029346 -0.003940 -0.219381 17 N 1 XY 0.009292 -0.006911 0.031290 0.019969 0.025713 18 N 1 XZ 0.019901 -0.014806 -0.024853 0.009400 0.055076 19 N 1 YZ -0.014439 0.010742 0.014345 0.019561 -0.039959 20 N 1 XXX 0.024494 0.089704 -0.090018 -0.104128 0.062142 21 N 1 YYY -0.037928 -0.061563 0.085615 -0.113610 -0.081982 22 N 1 ZZZ -0.013812 -0.149368 -0.107835 -0.014067 -0.053494 23 N 1 XXY 0.030041 -0.035726 0.048119 -0.048107 0.049365 24 N 1 XXZ -0.002161 -0.068581 -0.036454 0.004499 -0.016820 25 N 1 YYX -0.003925 0.042726 -0.044016 -0.042748 0.000561 26 N 1 YYZ 0.008193 -0.066653 -0.038378 -0.014295 0.002982 27 N 1 ZZX -0.020894 0.052880 -0.031691 -0.053887 -0.028859 28 N 1 ZZY 0.015023 -0.038347 0.036458 -0.063833 0.020690 29 N 1 XYZ 0.017802 0.003471 -0.008044 0.002436 0.034073 30 H 2 S -0.064997 -0.004999 0.010234 -0.013311 -0.014664 31 H 2 S -1.577887 -0.035422 0.068809 -0.089477 -0.607235 32 H 2 S 0.247652 0.103745 -0.819309 1.065735 -0.549850 33 H 2 X -0.006853 0.030856 -0.048369 -0.026577 -0.014984 34 H 2 Y -0.109138 0.021973 -0.091512 0.118144 -0.247304 35 H 2 Z 0.012444 -0.048652 -0.018165 -0.033536 0.027343 36 H 3 S -0.065001 -0.004999 0.006413 0.015519 -0.014665 37 H 3 S -1.578142 -0.035429 0.043129 0.104296 -0.607279 38 H 3 S 0.247645 0.103746 -0.513282 -1.242444 -0.549802 39 H 3 X 0.101531 -0.011270 0.037819 0.135104 0.230196 40 H 3 Y 0.040734 -0.036283 0.068905 0.030871 0.091769 41 H 3 Z 0.012222 -0.048563 -0.026471 0.027387 0.026830 42 H 4 S -0.064999 -0.005000 -0.016647 -0.002208 -0.014663 43 H 4 S -1.578096 -0.035421 -0.111827 -0.014849 -0.607286 44 H 4 S 0.247665 0.103749 1.332636 0.176684 -0.549749 45 H 4 X -0.054345 0.049314 0.077495 -0.027989 -0.122416 46 H 4 Y 0.039166 -0.035675 -0.045363 -0.058919 0.088225 47 H 4 Z -0.087339 -0.009863 0.119449 0.015910 -0.198394 16 17 18 19 20 1.4221 1.4221 1.7802 1.8947 1.8947 A A A A A 1 N 1 S 0.000001 0.000000 0.000000 -0.000001 -0.000001 2 N 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 3 N 1 X -0.003870 0.015030 0.000002 -0.000612 -0.003559 4 N 1 Y -0.016720 -0.000352 0.000000 -0.003881 -0.000234 5 N 1 Z 0.005317 0.009834 0.000001 0.001419 -0.002180 6 N 1 S -0.000015 0.000001 0.000000 0.000032 0.000015 7 N 1 X -0.007350 0.028548 0.000020 -0.007093 -0.041205 8 N 1 Y -0.031762 -0.000668 -0.000001 -0.044984 -0.002720 9 N 1 Z 0.010099 0.018678 0.000013 0.016429 -0.025243 10 N 1 S 0.000018 0.000004 0.000000 0.000020 0.000027 11 N 1 X -0.063271 0.245758 -0.000164 0.219450 1.274522 12 N 1 Y -0.273413 -0.005741 -0.000005 1.391076 0.084177 13 N 1 Z 0.086923 0.160811 -0.000103 -0.508120 0.780771 14 N 1 XX -0.018816 -0.119627 -0.000007 0.157454 0.125078 15 N 1 YY -0.045529 0.000976 0.000000 -0.232550 -0.008665 16 N 1 ZZ 0.064330 0.118652 0.000007 0.075134 -0.116396 17 N 1 XY 0.090837 0.137033 -0.000012 -0.030644 0.187709 18 N 1 XZ -0.110714 0.058254 0.000004 0.120138 -0.059389 19 N 1 YZ -0.151823 0.082710 -0.000007 0.035029 0.121178 20 N 1 XXX -0.038856 0.032467 0.038207 -0.031140 -0.053268 21 N 1 YYY -0.041436 -0.001735 -0.001656 -0.070023 -0.003605 22 N 1 ZZZ 0.029394 0.054763 -0.000094 0.024788 -0.038332 23 N 1 XXY 0.012088 0.018828 -0.029539 -0.005479 -0.026269 24 N 1 XXZ 0.010234 -0.038355 0.046760 0.005459 -0.005458 25 N 1 YYX 0.026678 -0.020645 -0.074055 0.001899 -0.000397 26 N 1 YYZ -0.038936 -0.015271 -0.046611 -0.001796 0.000156 27 N 1 ZZX 0.017640 0.007422 0.022830 0.023938 -0.020739 28 N 1 ZZY 0.009751 -0.017213 0.031760 -0.001664 0.024991 29 N 1 XYZ 0.006612 -0.009494 0.017960 -0.007735 0.013075 30 H 2 S 0.024684 0.000743 0.000002 -0.286673 -0.014727 31 H 2 S -0.271864 -0.008185 -0.000005 1.306552 0.067130 32 H 2 S -0.000414 -0.000011 0.000001 -0.015025 -0.000766 33 H 2 X -0.342894 -0.267115 0.553454 -0.186383 -0.605052 34 H 2 Y 0.107892 0.000671 0.005558 -0.144200 -0.013393 35 H 2 Z 0.552165 -0.147398 0.353512 0.361336 -0.361789 36 H 3 S -0.012991 0.021005 -0.000015 0.130578 0.255670 37 H 3 S 0.143032 -0.231321 0.000105 -0.595191 -1.165127 38 H 3 S 0.000214 -0.000350 0.000015 0.006840 0.013453 39 H 3 X 0.044704 -0.221069 -0.168574 0.129662 -0.144636 40 H 3 Y 0.049767 0.383958 0.526554 -0.618745 0.032883 41 H 3 Z -0.427527 0.379039 -0.354200 0.183656 -0.477541 42 H 4 S -0.011703 -0.021749 0.000014 0.156097 -0.240939 43 H 4 S 0.128849 0.239501 -0.000100 -0.711451 1.097944 44 H 4 S 0.000190 0.000361 -0.000016 0.008194 -0.012688 45 H 4 X 0.352273 0.278127 -0.384697 -0.160593 -0.512746 46 H 4 Y 0.076003 -0.379720 -0.532106 -0.614881 -0.102852 47 H 4 Z -0.198944 -0.369095 0.000803 -0.041738 0.065931 21 22 23 24 25 1.9744 2.1758 2.2705 2.2706 2.4192 A A A A A 1 N 1 S 0.023713 0.006482 0.000000 -0.000001 -0.039453 2 N 1 S 0.013774 0.065544 0.000005 -0.000006 -0.040555 3 N 1 X 0.048903 0.002839 -0.041100 -0.055865 0.059290 4 N 1 Y -0.035479 -0.002049 -0.068721 0.029336 -0.042989 5 N 1 Z -0.076000 -0.004418 0.005630 -0.049639 -0.092159 6 N 1 S -0.625802 0.460058 0.000036 -0.000017 0.838795 7 N 1 X 0.035340 0.072388 0.160682 0.218306 0.146227 8 N 1 Y -0.025646 -0.052503 0.268695 -0.114676 -0.105979 9 N 1 Z -0.054930 -0.112434 -0.022051 0.194001 -0.227292 10 N 1 S 0.663866 2.572626 0.000211 -0.000196 0.867402 11 N 1 X 0.288879 0.232544 0.154746 0.210171 0.216701 12 N 1 Y -0.209496 -0.168653 0.258797 -0.110446 -0.157153 13 N 1 Z -0.448935 -0.361370 -0.021285 0.186826 -0.336855 14 N 1 XX -0.176243 0.410897 0.581953 0.215170 0.199944 15 N 1 YY -0.151346 0.513871 -0.637561 0.287053 0.126943 16 N 1 ZZ -0.250696 0.103547 0.055693 -0.502303 0.418136 17 N 1 XY 0.044055 0.181922 0.188238 0.383195 -0.129140 18 N 1 XZ 0.094399 0.389603 0.127179 -0.314389 -0.276624 19 N 1 YZ -0.068469 -0.282681 0.101329 0.246980 0.200692 20 N 1 XXX -0.055339 0.200474 0.226662 0.216747 0.115560 21 N 1 YYY 0.099673 -0.282375 0.358754 -0.154832 -0.181708 22 N 1 ZZZ 0.034206 -0.146584 -0.017299 0.155120 -0.092077 23 N 1 XXY -0.094179 0.192906 0.143439 0.060596 0.146995 24 N 1 XXZ 0.007187 -0.038236 0.049738 0.155000 -0.027403 25 N 1 YYX 0.019125 -0.011388 0.097511 0.054500 -0.020500 26 N 1 YYZ -0.036299 0.031917 -0.078431 0.093714 0.042622 27 N 1 ZZX 0.044322 -0.126919 -0.023297 0.168764 -0.064878 28 N 1 ZZY -0.031729 0.091162 0.007848 -0.122885 0.046370 29 N 1 XYZ -0.075288 0.120570 0.034189 -0.078395 0.121217 30 H 2 S 0.003541 0.586037 -0.713550 0.312252 -0.152721 31 H 2 S -0.005446 -2.197354 1.977521 -0.865327 -0.592009 32 H 2 S -0.047091 0.254760 -0.640390 0.280254 -0.037587 33 H 2 X -0.281146 -0.120473 0.248946 0.184469 -0.292774 34 H 2 Y 0.463787 -0.657721 0.660937 -0.286264 -0.601097 35 H 2 Z 0.432847 0.198974 -0.162559 0.258559 0.467831 36 H 3 S 0.003556 0.585954 0.627295 0.461773 -0.152735 37 H 3 S -0.005524 -2.197230 -1.738531 -1.279586 -0.592213 38 H 3 S -0.047095 0.254678 0.562951 0.414465 -0.037582 39 H 3 X -0.527887 0.587158 0.463748 0.442988 0.479989 40 H 3 Y 0.122503 0.320837 0.451628 0.014870 0.467340 41 H 3 Z 0.433341 0.197469 0.100102 0.287367 0.466206 42 H 4 S 0.003552 0.585906 0.086381 -0.774199 -0.152717 43 H 4 S -0.005507 -2.196995 -0.239501 2.145439 -0.592310 44 H 4 S -0.047086 0.254625 0.077488 -0.694788 -0.037578 45 H 4 X -0.173000 -0.430476 0.130221 0.518038 -0.631413 46 H 4 Y 0.126062 0.310580 0.296896 -0.330220 0.456203 47 H 4 Z 0.660027 -0.452506 -0.053097 0.471959 -0.243734 26 27 28 29 30 2.5661 2.5661 3.0355 3.0355 3.4055 A A A A A 1 N 1 S -0.000001 0.000004 0.000000 0.000003 -0.080650 2 N 1 S -0.000001 0.000003 0.000000 0.000004 -0.188023 3 N 1 X 0.158090 0.068043 0.152263 0.047771 0.098748 4 N 1 Y -0.032393 0.182621 -0.012565 0.171498 -0.071502 5 N 1 Z 0.116836 -0.041446 0.103833 -0.049310 -0.153558 6 N 1 S 0.000062 -0.000120 0.000024 -0.000085 1.370405 7 N 1 X 0.745016 0.320675 0.541360 0.169848 0.294646 8 N 1 Y -0.152640 0.860580 -0.044669 0.609744 -0.213356 9 N 1 Z 0.550596 -0.195322 0.369165 -0.175306 -0.458152 10 N 1 S 0.000024 -0.000158 0.000017 -0.000118 2.696468 11 N 1 X 0.706714 0.304174 0.802499 0.251793 0.185560 12 N 1 Y -0.144809 0.816375 -0.066215 0.903888 -0.134383 13 N 1 Z 0.522296 -0.185277 0.547252 -0.259892 -0.288500 14 N 1 XX -0.168066 0.056899 0.707140 0.103569 0.130016 15 N 1 YY 0.004592 0.001546 0.028674 -0.453537 0.323854 16 N 1 ZZ 0.163515 -0.058556 -0.735800 0.349913 -0.450624 17 N 1 XY 0.298875 -0.105873 -0.530474 0.416430 0.343485 18 N 1 XZ 0.038357 0.222060 -0.336740 -0.465649 0.736305 19 N 1 YZ 0.127818 0.280726 -0.265220 -0.737479 -0.534037 20 N 1 XXX 0.342706 0.260422 -0.033807 -0.020714 -0.140473 21 N 1 YYY -0.095154 0.519090 0.001710 -0.019491 0.113680 22 N 1 ZZZ 0.226551 -0.079696 -0.072434 0.034345 0.256277 23 N 1 XXY 0.151179 0.141916 0.019970 -0.000462 0.022800 24 N 1 XXZ 0.174556 0.008651 0.059473 0.024530 0.122103 25 N 1 YYX 0.067509 0.077119 0.001786 0.036911 -0.054069 26 N 1 YYZ 0.066201 -0.094964 0.007265 -0.056127 0.081792 27 N 1 ZZX 0.209735 -0.109284 -0.001069 -0.023138 -0.109651 28 N 1 ZZY -0.174519 0.012940 -0.018575 -0.023719 0.079642 29 N 1 XYZ -0.103432 0.063058 -0.012416 0.025810 -0.070755 30 H 2 S 0.006268 -0.033547 -0.008466 0.102723 -0.354188 31 H 2 S -0.346797 1.856758 -0.085643 1.039299 -1.161997 32 H 2 S 0.010971 -0.058717 -0.014398 0.174720 -0.134909 33 H 2 X -0.336931 -0.121240 -0.512746 0.247530 -0.057362 34 H 2 Y -0.277202 1.464805 -0.053878 0.593780 -0.944673 35 H 2 Z -0.234095 0.023722 -0.274461 -0.485692 0.104562 36 H 3 S 0.025975 0.022205 -0.084706 -0.058687 -0.354409 37 H 3 S -1.434602 -1.228507 -0.857207 -0.593683 -1.162154 38 H 3 S 0.045419 0.038857 -0.144093 -0.099825 -0.135089 39 H 3 X 1.018755 1.014245 0.306436 0.394066 0.879535 40 H 3 Y 0.532060 0.012792 0.645614 -0.120777 0.350827 41 H 3 Z -0.199752 0.126765 0.199179 0.520097 0.102581 42 H 4 S -0.032281 0.011350 0.093163 -0.044030 -0.354495 43 H 4 S 1.781328 -0.627885 0.942810 -0.445370 -1.162172 44 H 4 S -0.056394 0.019853 0.158489 -0.074895 -0.135160 45 H 4 X 0.432898 -0.413133 0.418487 -0.575035 -0.467873 46 H 4 Y -0.483232 -0.190066 -0.609241 -0.233993 0.337291 47 H 4 Z 1.257725 -0.442852 0.219983 -0.103102 -0.758102 31 32 33 34 35 3.4700 3.4700 3.7606 4.0773 4.0773 A A A A A 1 N 1 S 0.000032 -0.000009 0.038869 0.000000 0.000001 2 N 1 S 0.000078 -0.000022 0.103087 0.000000 0.000002 3 N 1 X 0.057284 0.321174 0.239088 -0.007878 0.158847 4 N 1 Y 0.351032 0.019064 -0.173445 -0.168562 0.030907 5 N 1 Z -0.126886 0.197722 -0.371593 0.073610 0.087780 6 N 1 S -0.000533 0.000161 -0.659154 -0.000019 -0.000020 7 N 1 X 0.162721 0.912303 0.522642 -0.004413 0.089166 8 N 1 Y 0.997124 0.054154 -0.379145 -0.094616 0.017340 9 N 1 Z -0.360420 0.561629 -0.812307 0.041324 0.049282 10 N 1 S -0.001004 0.000285 -1.036861 -0.000021 -0.000013 11 N 1 X 0.064737 0.363086 0.145452 -0.002035 0.041090 12 N 1 Y 0.396831 0.021549 -0.105532 -0.043584 0.007989 13 N 1 Z -0.143400 0.223508 -0.226067 0.019042 0.022710 14 N 1 XX 0.579020 0.350378 0.029935 0.167328 -0.241922 15 N 1 YY -0.787441 -0.022247 -0.025797 -0.324791 0.053205 16 N 1 ZZ 0.208475 -0.328139 0.196337 0.157453 0.188720 17 N 1 XY -0.179221 0.759666 -0.098501 -0.016413 -0.188235 18 N 1 XZ 0.501292 -0.162765 -0.210965 0.122686 0.095515 19 N 1 YZ 0.234388 0.496642 0.153078 -0.034358 -0.113326 20 N 1 XXX -0.209727 -0.685640 -0.603698 -0.185068 -0.734734 21 N 1 YYY -0.818360 -0.041927 0.409940 0.470344 -0.092806 22 N 1 ZZZ 0.262111 -0.409395 1.086370 -0.594260 -0.706579 23 N 1 XXY -0.259146 -0.143515 0.248693 0.586184 0.440097 24 N 1 XXZ 0.095226 -0.209564 0.513050 -0.239981 0.326519 25 N 1 YYX -0.060971 -0.224126 -0.290977 -0.254070 -0.439302 26 N 1 YYZ 0.125372 -0.132886 0.452854 0.215641 -0.358327 27 N 1 ZZX 0.083999 -0.304441 -0.458349 0.590313 -0.347976 28 N 1 ZZY -0.225963 0.113793 0.332478 0.664245 -0.660567 29 N 1 XYZ -0.056049 0.064611 -0.106600 -0.375870 -0.217979 30 H 2 S 0.453858 0.020476 0.107333 -0.056951 0.009910 31 H 2 S 0.134243 0.005936 0.479925 0.991514 -0.172501 32 H 2 S 0.344349 0.015555 0.026274 -0.313107 0.054475 33 H 2 X -0.004806 0.314252 0.073497 0.094908 0.046157 34 H 2 Y 0.528316 0.026933 0.340548 0.705087 -0.122040 35 H 2 Z -0.032068 0.199428 -0.120421 -0.136340 0.063749 36 H 3 S -0.208947 -0.403221 0.107324 0.019892 -0.054268 37 H 3 S -0.061268 -0.119062 0.479926 -0.346348 0.944920 38 H 3 S -0.158611 -0.305977 0.026271 0.109375 -0.298400 39 H 3 X 0.144483 0.487251 -0.300532 0.242374 -0.606585 40 H 3 Y 0.345623 0.017414 -0.176725 0.050062 -0.307300 41 H 3 Z -0.168482 0.112058 -0.119641 0.086560 -0.121316 42 H 4 S -0.244477 0.382622 0.107313 0.037060 0.044373 43 H 4 S -0.071739 0.112761 0.479916 -0.645114 -0.772398 44 H 4 S -0.185572 0.290376 0.026265 0.203728 0.243926 45 H 4 X 0.059155 0.313229 0.237391 -0.295252 -0.286542 46 H 4 Y 0.344475 0.021814 -0.171320 0.143589 0.264538 47 H 4 Z -0.239885 0.374782 0.223949 -0.342711 -0.410464 36 37 38 39 40 4.3494 4.4260 4.4260 4.6773 4.7235 A A A A A 1 N 1 S 0.005540 0.000006 0.000000 0.119285 0.000000 2 N 1 S 0.012505 0.000019 0.000000 0.464770 0.000000 3 N 1 X 0.050228 0.002971 -0.022011 0.007637 0.000021 4 N 1 Y -0.036438 0.023799 -0.002323 -0.005540 0.000002 5 N 1 Z -0.078060 -0.009231 -0.013084 -0.011871 0.000012 6 N 1 S -0.118304 -0.000071 -0.000002 -1.119538 0.000000 7 N 1 X 0.111357 -0.002441 0.018340 0.054272 0.000009 8 N 1 Y -0.080782 -0.019877 0.001935 -0.039366 0.000002 9 N 1 Z -0.173073 0.007632 0.010886 -0.084332 0.000005 10 N 1 S -0.597023 -0.000228 -0.000019 -0.755445 0.000000 11 N 1 X -0.137284 -0.054610 0.405589 0.010439 0.000017 12 N 1 Y 0.099667 -0.438921 0.042816 -0.007525 0.000009 13 N 1 Z 0.213315 0.169845 0.240995 -0.016226 0.000007 14 N 1 XX 0.007882 0.067325 -0.232869 1.193011 -0.000084 15 N 1 YY 0.032286 -0.217223 0.019752 1.198103 0.000017 16 N 1 ZZ -0.064830 0.150002 0.213117 1.177918 0.000067 17 N 1 XY 0.042977 0.102630 0.021350 0.008945 -0.000077 18 N 1 XZ 0.092155 -0.039245 0.124407 0.019126 0.000031 19 N 1 YZ -0.066797 -0.149506 0.035532 -0.013893 -0.000051 20 N 1 XXX -0.545963 0.601621 -0.277733 -0.326441 -0.518613 21 N 1 YYY 0.360797 0.305069 -0.013320 0.555823 0.022468 22 N 1 ZZZ 0.233041 -0.527251 -0.754415 0.114589 0.001374 23 N 1 XXY 0.242731 -0.476483 -0.276784 -0.495034 0.401101 24 N 1 XXZ -0.013254 -0.036999 0.920967 -0.013989 -0.634842 25 N 1 YYX -0.267939 -0.515260 0.648628 0.089467 1.005443 26 N 1 YYZ 0.433126 0.900489 0.312613 -0.171972 0.632840 27 N 1 ZZX 0.529068 -0.342109 0.096562 0.369245 -0.309914 28 N 1 ZZY -0.384828 -0.335759 0.333972 -0.265722 -0.431268 29 N 1 XYZ 0.785690 -0.132659 0.180403 -0.271246 -0.243877 30 H 2 S -0.037932 0.129384 -0.011433 0.307566 -0.000011 31 H 2 S 0.335826 -0.578652 0.051149 -0.655953 0.000001 32 H 2 S -0.004766 0.008698 -0.000767 0.250326 0.000002 33 H 2 X 0.223641 0.214383 -0.297502 -0.039684 -0.392154 34 H 2 Y 0.044027 -0.256679 0.019884 -0.370090 -0.003945 35 H 2 Z -0.350786 -0.385446 -0.143902 0.067950 -0.250476 36 H 3 S -0.037893 -0.054786 0.117734 0.307584 0.000071 37 H 3 S 0.335728 0.245176 -0.526753 -0.655997 0.000066 38 H 3 S -0.004772 -0.003669 0.007928 0.250313 -0.000021 39 H 3 X 0.027822 -0.211237 0.253626 0.339132 0.119407 40 H 3 Y -0.226974 0.301661 -0.022512 0.153742 -0.373179 41 H 3 Z -0.350478 -0.004525 -0.411661 0.067154 0.251020 42 H 4 S -0.037883 -0.074583 -0.106310 0.307594 -0.000060 43 H 4 S 0.335670 0.333738 0.475640 -0.655974 -0.000067 44 H 4 S -0.004772 -0.005005 -0.007163 0.250305 0.000019 45 H 4 X 0.309537 0.040388 -0.278535 -0.205665 0.272606 46 H 4 Y -0.224143 0.303875 -0.031421 0.148264 0.377096 47 H 4 Z -0.170592 0.254752 0.363946 -0.280821 -0.000621 41 42 43 44 45 5.4276 5.4277 6.2964 11.9708 12.0981 A A A A A 1 N 1 S -0.000005 0.000002 0.110882 0.003899 0.000000 2 N 1 S -0.000019 0.000007 0.458510 0.012855 0.000000 3 N 1 X -0.184655 -0.136713 -0.035622 1.625819 -2.715111 4 N 1 Y 0.097864 -0.227407 0.025840 -1.179498 0.125141 5 N 1 Z -0.164497 0.018185 0.055352 -2.526808 -1.805394 6 N 1 S 0.000082 -0.000022 -1.161226 -0.008048 -0.000005 7 N 1 X 0.092621 0.068602 0.056846 -5.380201 8.919886 8 N 1 Y -0.049089 0.114112 -0.041237 3.903225 -0.411124 9 N 1 Z 0.082504 -0.009126 -0.088298 8.361777 5.931217 10 N 1 S -0.000015 0.000017 0.686363 0.140922 0.000001 11 N 1 X 0.133032 0.098508 0.054201 0.108702 -0.258132 12 N 1 Y -0.070522 0.163878 -0.039331 -0.078860 0.011898 13 N 1 Z 0.118520 -0.013115 -0.084229 -0.168942 -0.171643 14 N 1 XX 0.327548 1.041148 1.617385 0.077078 -0.128672 15 N 1 YY 0.515109 -1.131732 1.787114 0.087472 -0.014223 16 N 1 ZZ -0.842806 0.090643 1.110429 0.046037 0.142888 17 N 1 XY 0.773612 0.326564 0.300050 0.018372 -0.150886 18 N 1 XZ -0.563764 0.290862 0.642662 0.039352 0.079691 19 N 1 YZ 0.456494 0.270820 -0.466258 -0.028551 -0.094251 20 N 1 XXX 0.993325 0.970487 0.680589 2.966568 -5.089704 21 N 1 YYY -0.688298 1.585514 -0.971103 -2.176352 0.236878 22 N 1 ZZZ 0.667523 -0.072627 -0.448602 -4.571142 -3.346954 23 N 1 XXY 0.198589 0.666076 0.678421 -0.916954 0.046724 24 N 1 XXZ 0.731737 0.235806 -0.098955 -2.037507 -1.571081 25 N 1 YYX 0.286942 0.486072 -0.047973 1.308827 -2.262781 26 N 1 YYZ 0.473058 -0.370569 0.123425 -2.031845 -1.507056 27 N 1 ZZX 0.738141 -0.042456 -0.493511 1.275478 -2.290918 28 N 1 ZZY -0.524728 0.110440 0.354871 -0.925481 0.160082 29 N 1 XYZ -0.320696 0.154458 0.381267 0.009448 0.031775 30 H 2 S -0.558137 1.265208 -1.011664 -0.062458 0.013490 31 H 2 S -0.339545 0.769706 -0.554131 -0.070093 0.011738 32 H 2 S 0.006509 -0.014762 -0.005057 -0.006603 0.001788 33 H 2 X -0.108445 0.062132 -0.095570 -0.019625 0.039373 34 H 2 Y -0.519440 1.175643 -0.800928 -0.066766 0.016357 35 H 2 Z 0.028406 -0.181730 0.162204 0.031774 0.022310 36 H 3 S -0.816593 -1.116000 -1.011647 -0.062455 0.225300 37 H 3 S -0.496729 -0.678938 -0.554111 -0.070092 0.196052 38 H 3 S 0.009521 0.013023 -0.005053 -0.006603 0.029861 39 H 3 X 0.684061 0.973146 0.730871 0.057298 -0.240943 40 H 3 Y 0.351319 0.360727 0.342030 0.039618 -0.122041 41 H 3 Z 0.065084 0.169279 0.160446 0.031610 -0.021043 42 H 4 S 1.374768 -0.149218 -1.011543 -0.062452 -0.238779 43 H 4 S 0.836323 -0.090818 -0.554051 -0.070090 -0.207785 44 H 4 S -0.016034 0.001744 -0.005058 -0.006603 -0.031651 45 H 4 X 0.656419 -0.123075 -0.457635 -0.053328 -0.132607 46 H 4 Y -0.484839 -0.019041 0.330060 0.038506 0.121083 47 H 4 Z 1.004040 -0.108893 -0.598667 -0.039052 -0.223473 46 47 12.0981 41.1320 A A 1 N 1 S 0.000000 -2.229215 2 N 1 S -0.000001 2.654506 3 N 1 X -0.757668 0.010045 4 N 1 Y -3.034744 -0.007286 5 N 1 Z 0.929095 -0.015611 6 N 1 S 0.000004 -1.011181 7 N 1 X 2.489144 -0.022571 8 N 1 Y 9.969961 0.016370 9 N 1 Z -3.052331 0.035083 10 N 1 S -0.000014 -0.180648 11 N 1 X -0.072037 0.009309 12 N 1 Y -0.288535 -0.006751 13 N 1 Z 0.088337 -0.014467 14 N 1 XX -0.157489 0.706099 15 N 1 YY 0.230500 0.731379 16 N 1 ZZ -0.073022 0.630587 17 N 1 XY -0.007894 0.044693 18 N 1 XZ -0.084061 0.095734 19 N 1 YZ -0.012107 -0.069457 20 N 1 XXX -1.443226 0.096527 21 N 1 YYY -5.728833 -0.116574 22 N 1 ZZZ 1.722267 -0.090454 23 N 1 XXY -2.535711 0.056380 24 N 1 XXZ 0.757524 -0.030508 25 N 1 YYX -0.664523 0.008807 26 N 1 YYZ 0.826762 -0.008926 27 N 1 ZZX -0.575486 -0.034848 28 N 1 ZZY -2.500513 0.024975 29 N 1 XYZ -0.035526 0.036998 30 H 2 S -0.267949 -0.120660 31 H 2 S -0.233174 -0.178289 32 H 2 S -0.035513 0.061929 33 H 2 X -0.021400 -0.020036 34 H 2 Y -0.317286 -0.174208 35 H 2 Z 0.042730 0.034105 36 H 3 S 0.145663 -0.120660 37 H 3 S 0.126766 -0.178288 38 H 3 S 0.019305 0.061927 39 H 3 X -0.169658 0.159208 40 H 3 Y -0.035569 0.073678 41 H 3 Z -0.042762 0.033726 42 H 4 S 0.122291 -0.120653 43 H 4 S 0.106428 -0.178281 44 H 4 S 0.016209 0.061924 45 H 4 X 0.097793 -0.098572 46 H 4 Y -0.020697 0.071087 47 H 4 Z 0.114393 -0.130926 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.18 TOTAL CPU TIME = 1.6 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.6 SECONDS, CPU UTILIZATION IS 100.00% ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -100.9904356273 TWO ELECTRON ENERGY = 32.1330459810 NUCLEAR REPULSION ENERGY = 12.6544686672 ------------------ TOTAL ENERGY = -56.2029209790 ELECTRON-ELECTRON POTENTIAL ENERGY = 32.1330459810 NUCLEUS-ELECTRON POTENTIAL ENERGY = -157.4554190752 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 12.6544686672 ------------------ TOTAL POTENTIAL ENERGY = -112.6679044270 TOTAL KINETIC ENERGY = 56.4649834480 VIRIAL RATIO (V/T) = 1.9953588498 --------------------------------------- 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 1.999894 1.451795 1.178500 1.178505 1.942468 2 0.000035 0.182735 0.530874 0.016786 0.019178 3 0.000035 0.182738 0.207146 0.340517 0.019177 4 0.000035 0.182732 0.083480 0.464192 0.019177 5 0.000000 0.000000 0.000000 0.000000 0.000000 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 N 1 S 1.09401 1.03696 2 N 1 S 0.90031 0.91991 3 N 1 X 0.26046 0.24723 4 N 1 Y 0.24892 0.23538 5 N 1 Z 0.29497 0.28262 6 N 1 S 0.80282 0.42034 7 N 1 X 0.59987 0.35103 8 N 1 Y 0.58109 0.34050 9 N 1 Z 0.65599 0.38336 10 N 1 S 0.65295 0.31480 11 N 1 X 0.47421 0.40605 12 N 1 Y 0.41325 0.37235 13 N 1 Z 0.65635 0.50768 14 N 1 XX 0.01554 0.15961 15 N 1 YY 0.02111 0.16608 16 N 1 ZZ 0.00192 0.14340 17 N 1 XY 0.00347 0.00705 18 N 1 XZ 0.00340 0.00524 19 N 1 YZ 0.00189 0.00327 20 N 1 XXX 0.01755 0.22427 21 N 1 YYY 0.02200 0.22828 22 N 1 ZZZ 0.00671 0.23002 23 N 1 XXY 0.00390 0.09443 24 N 1 XXZ 0.00599 0.11344 25 N 1 YYX 0.00547 0.09855 26 N 1 YYZ 0.00658 0.10731 27 N 1 ZZX 0.00036 0.09888 28 N 1 ZZY -0.00044 0.08843 29 N 1 XYZ 0.00054 0.00115 30 H 2 S 0.28022 0.24800 31 H 2 S 0.38484 0.33610 32 H 2 S 0.04595 0.12872 33 H 2 X 0.00936 0.02165 34 H 2 Y 0.01658 0.04102 35 H 2 Z 0.01265 0.03353 36 H 3 S 0.28022 0.24301 37 H 3 S 0.38485 0.33506 38 H 3 S 0.04595 0.12879 39 H 3 X 0.01648 0.04037 40 H 3 Y 0.00947 0.02346 41 H 3 Z 0.01265 0.03348 42 H 4 S 0.28022 0.23737 43 H 4 S 0.38485 0.33384 44 H 4 S 0.04595 0.12888 45 H 4 X 0.01150 0.03087 46 H 4 Y 0.00938 0.02263 47 H 4 Z 0.01772 0.04556 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 6.5677785 2 0.3944623 0.4149496 3 0.3944613 -0.0299020 0.4149595 4 0.3944601 -0.0299023 -0.0299050 0.4149636 5 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 N 7.751162 -0.751162 7.587640 -0.587640 2 H 0.749608 0.250392 0.809029 0.190971 3 H 0.749614 0.250386 0.804182 0.195818 4 H 0.749616 0.250384 0.799148 0.200852 5 X 0.000000 0.000000 0.000000 0.000000 ------------------------------- 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 0.952 0.943 1 3 0.952 0.943 1 4 0.952 0.943 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 N 2.830 2.830 0.000 2 H 0.944 0.944 0.000 3 H 0.944 0.944 0.000 4 H 0.944 0.944 0.000 5 X 0.000 0.000 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.198855 1.738666 -0.328780 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.479453 -0.347791 -0.745168 0.951898 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1.6 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.6 SECONDS, CPU UTILIZATION IS 99.37% ---- SURFACE MAPPING GEOMETRY ---- COORD 1= 0.200 COORD 2= 0.000 HAS ENERGY VALUE -56.202921 N 0.08914 0.93174 -0.14897 H 0.00210 -0.00410 0.00200 H 0.95080 1.30790 0.00000 H -0.41360 1.29420 -0.87150 0.75387 0.44960 -1.18213 ---------------------------------- ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z N 7.0 0.2160325367 1.7262067166 -0.3554791996 H 1.0 0.0039684246 -0.0077478765 0.0037794520 H 1.0 1.7967514691 2.4715725249 0.0000000000 H 1.0 -0.7815906685 2.4456832599 -1.6468962361 X 0.0 1.4246012675 0.8496200860 -2.2339078668 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 N 2 H 3 H 4 H 5 X 1 N 0.0000000 0.9437526 * 0.9437484 * 0.9437556 * 1.2697538 * 2 H 0.9437526 * 0.0000000 1.6190675 * 1.6190712 * 1.4741668 * 3 H 0.9437484 * 1.6190675 * 0.0000000 1.6190390 * 1.4740764 * 4 H 0.9437556 * 1.6190712 * 1.6190390 * 0.0000000 1.4740492 * 5 X 1.2697538 * 1.4741668 * 1.4740764 * 1.4740492 * 0.0000000 * ... LESS THAN 3.000 ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1.6 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.6 SECONDS, CPU UTILIZATION IS 99.37% -------------------- 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 99271 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 = 34 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 214 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 776 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 2864 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC =13331 II,JST,KST,LST = 8 1 1 1 NREC = 2 INTLOC =11846 II,JST,KST,LST = 9 1 1 1 NREC = 3 INTLOC =11757 II,JST,KST,LST = 10 1 1 1 NREC = 4 INTLOC =13157 II,JST,KST,LST = 11 1 1 1 NREC = 8 INTLOC =12101 II,JST,KST,LST = 12 1 1 1 NREC = 10 INTLOC = 5447 II,JST,KST,LST = 13 1 1 1 NREC = 12 INTLOC = 792 II,JST,KST,LST = 14 1 1 1 NREC = 13 INTLOC =13247 II,JST,KST,LST = 15 1 1 1 NREC = 20 INTLOC = 4262 II,JST,KST,LST = 16 1 1 1 NREC = 22 INTLOC =11327 II,JST,KST,LST = 17 1 1 1 NREC = 25 INTLOC = 6102 II,JST,KST,LST = 18 1 1 1 NREC = 28 INTLOC = 3716 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 554761 37 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.11 TOTAL CPU TIME = 1.7 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.7 SECONDS, CPU UTILIZATION IS 99.41% -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 12.7555693861 MAXIT = 30 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T DENSITY MATRIX CONV= 1.00E-05 SOSCF WILL OPTIMIZE 210 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF STEP= 46961 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -56.1985510505 -56.1985510505 0.007688279 0.016074278 2 1 0 -56.1993816807 -0.0008306302 0.006041571 0.003529443 3 2 0 -56.1994547137 -0.0000730330 0.001711804 0.000905794 4 3 0 -56.1994623207 -0.0000076070 0.000733780 0.000401425 5 4 0 -56.1994630502 -0.0000007294 0.000295054 0.000089596 6 5 0 -56.1994631200 -0.0000000698 0.000029515 0.000018020 7 6 0 -56.1994631236 -0.0000000036 0.000011299 0.000005217 8 7 0 -56.1994631238 -0.0000000002 0.000002016 0.000000783 9 8 0 -56.1994631238 0.0000000000 0.000000329 0.000000173 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.1 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -56.1994631238 AFTER 9 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -15.4935 -1.1481 -0.6654 -0.6654 -0.3939 A A A A A 1 N 1 S 0.557492 -0.109773 0.000001 0.000000 -0.013004 2 N 1 S 0.467760 -0.179518 0.000002 0.000000 -0.022619 3 N 1 X 0.000711 0.007480 0.065788 0.173807 -0.134138 4 N 1 Y -0.000516 -0.005424 0.198531 -0.026143 0.097313 5 N 1 Z -0.001105 -0.011623 -0.050341 0.124035 0.208474 6 N 1 S 0.006538 0.472480 -0.000005 0.000000 0.064580 7 N 1 X -0.001273 0.012877 0.097909 0.258667 -0.197553 8 N 1 Y 0.000923 -0.009339 0.295463 -0.038907 0.143318 9 N 1 Z 0.001978 -0.020011 -0.074921 0.184595 0.307031 10 N 1 S 0.000583 0.340915 -0.000006 -0.000001 0.073876 11 N 1 X 0.000048 0.005295 0.062890 0.166154 -0.255046 12 N 1 Y -0.000035 -0.003840 0.189787 -0.024992 0.185026 13 N 1 Z -0.000075 -0.008228 -0.048124 0.118574 0.396386 14 N 1 XX -0.000774 0.008143 0.020013 0.014074 -0.001790 15 N 1 YY -0.000775 0.011204 -0.027356 0.004160 -0.001061 16 N 1 ZZ -0.000768 -0.001002 0.007342 -0.018234 -0.003967 17 N 1 XY -0.000003 0.005412 0.002857 0.017191 0.001289 18 N 1 XZ -0.000006 0.011594 0.008628 -0.010532 0.002761 19 N 1 YZ 0.000005 -0.008411 0.001774 0.010769 -0.002003 20 N 1 XXX 0.000743 0.004360 0.003312 0.006915 -0.007541 21 N 1 YYY -0.000647 -0.007122 0.011090 -0.001480 0.007216 22 N 1 ZZZ -0.001045 -0.002053 -0.000067 0.000176 0.003925 23 N 1 XXY -0.000037 0.006044 0.004357 0.003607 -0.000846 24 N 1 XXZ -0.000450 -0.000137 0.001778 0.008885 0.000331 25 N 1 YYX 0.000253 -0.000972 0.004976 0.003062 -0.002068 26 N 1 YYZ -0.000381 0.001922 -0.006713 0.003258 0.003147 27 N 1 ZZX 0.000187 -0.004254 -0.002855 0.005007 0.006559 28 N 1 ZZY -0.000136 0.003059 0.000578 -0.004231 -0.004754 29 N 1 XYZ 0.000119 0.003540 0.003084 -0.002601 0.004996 30 H 2 S 0.000207 0.092035 -0.172935 0.024373 -0.015707 31 H 2 S 0.000023 0.081911 -0.221187 0.031174 -0.004155 32 H 2 S -0.000022 0.001100 -0.069923 0.009855 -0.008530 33 H 2 X 0.000020 0.002219 -0.000414 0.011231 -0.011333 34 H 2 Y 0.000081 0.014080 -0.015029 0.002230 0.008776 35 H 2 Z -0.000032 -0.003695 0.004287 0.006532 0.017605 36 H 3 S 0.000207 0.092037 0.107577 0.137579 -0.015707 37 H 3 S 0.000023 0.081913 0.137593 0.175967 -0.004153 38 H 3 S -0.000022 0.001100 0.043496 0.055630 -0.008529 39 H 3 X -0.000070 -0.012681 -0.011165 -0.008805 -0.011860 40 H 3 Y -0.000044 -0.006526 0.004200 -0.011718 0.008048 41 H 3 Z -0.000032 -0.003664 -0.007613 0.001763 0.017607 42 H 4 S 0.000207 0.092035 0.065360 -0.161953 -0.015707 43 H 4 S 0.000023 0.081912 0.083597 -0.207143 -0.004153 44 H 4 S -0.000022 0.001100 0.026426 -0.065486 -0.008530 45 H 4 X 0.000059 0.008748 0.010463 -0.005370 -0.011103 46 H 4 Y -0.000043 -0.006311 0.007463 0.009931 0.008056 47 H 4 Z 0.000051 0.010024 0.004179 -0.010397 0.018090 6 7 8 9 10 0.1678 0.2349 0.2349 0.5494 0.5494 A A A A A 1 N 1 S -0.043374 0.000000 0.000000 0.000000 0.000003 2 N 1 S -0.082968 0.000001 0.000000 0.000000 0.000005 3 N 1 X 0.009354 0.015908 -0.087940 0.046060 0.014643 4 N 1 Y -0.006786 0.096163 -0.005000 -0.004001 0.051924 5 N 1 Z -0.014540 -0.034652 -0.054249 0.031504 -0.014815 6 N 1 S 0.106590 -0.000002 0.000001 0.000001 -0.000012 7 N 1 X 0.013829 0.020578 -0.113757 0.111485 0.035444 8 N 1 Y -0.010032 0.124394 -0.006468 -0.009683 0.125683 9 N 1 Z -0.021494 -0.044825 -0.070175 0.076252 -0.035859 10 N 1 S 1.513564 -0.000007 -0.000010 0.000016 -0.000140 11 N 1 X 0.042923 0.110469 -0.610658 1.537383 0.488781 12 N 1 Y -0.031138 0.667774 -0.034722 -0.133529 1.733230 13 N 1 Z -0.066718 -0.240627 -0.376707 1.051524 -0.494519 14 N 1 XX -0.035957 -0.004261 0.001330 0.015804 0.018657 15 N 1 YY -0.034156 0.005027 -0.000101 0.002625 -0.027273 16 N 1 ZZ -0.041337 -0.000765 -0.001227 -0.018428 0.008610 17 N 1 XY 0.003184 0.002151 0.006450 0.015685 0.002591 18 N 1 XZ 0.006821 -0.004441 -0.000526 -0.010253 0.007988 19 N 1 YZ -0.004949 -0.002964 0.004290 0.009951 -0.000178 20 N 1 XXX 0.006103 -0.005886 0.031638 0.021382 0.008944 21 N 1 YYY -0.009718 -0.032758 0.001699 -0.002643 0.033539 22 N 1 ZZZ -0.003218 0.014568 0.022808 0.000906 -0.000413 23 N 1 XXY 0.007985 -0.014886 -0.001426 0.011448 0.012411 24 N 1 XXZ -0.000404 0.006482 0.003490 0.026529 0.003758 25 N 1 YYX -0.001174 0.000268 0.013051 0.009902 0.014176 26 N 1 YYZ 0.002376 0.001080 0.008346 0.008581 -0.020291 27 N 1 ZZX -0.005504 -0.004816 0.013293 0.014520 -0.009288 28 N 1 ZZY 0.003958 -0.016388 0.003058 -0.012514 0.002477 29 N 1 XYZ 0.004781 0.002267 0.001040 -0.007247 0.009523 30 H 2 S -0.022854 0.003839 -0.000165 -0.006104 0.070822 31 H 2 S 0.009368 -0.171146 0.007339 -0.160838 1.866080 32 H 2 S -0.749281 1.978904 -0.084865 0.012599 -0.146128 33 H 2 X 0.000331 -0.003647 0.002968 0.014910 0.015058 34 H 2 Y 0.001078 -0.027252 0.001197 -0.009448 0.111508 35 H 2 Z -0.000535 0.006403 0.001521 0.012272 -0.022270 36 H 3 S -0.022853 -0.001775 0.003407 -0.058279 -0.040688 37 H 3 S 0.009371 0.079216 -0.151893 -1.535501 -1.072200 38 H 3 S -0.749274 -0.915952 1.756244 0.120262 0.083934 39 H 3 X -0.000921 -0.010678 0.022325 0.086439 0.054362 40 H 3 Y -0.000653 -0.007984 0.009528 0.030669 0.040155 41 H 3 Z -0.000532 -0.001306 0.006392 0.024769 0.004691 42 H 4 S -0.022853 -0.002061 -0.003244 0.064384 -0.030114 43 H 4 S 0.009371 0.091928 0.144551 1.696339 -0.793603 44 H 4 S -0.749283 -1.062941 -1.671366 -0.132875 0.062130 45 H 4 X 0.000879 0.007077 0.014768 0.063106 -0.017132 46 H 4 Y -0.000635 -0.008573 -0.008447 -0.035504 0.033752 47 H 4 Z 0.000617 0.010689 0.016800 0.075441 -0.035322 11 12 13 14 15 0.6251 0.8133 0.9728 0.9728 1.0444 A A A A A 1 N 1 S -0.038247 -0.000882 0.000002 0.000000 0.099652 2 N 1 S -0.060010 -0.002757 0.000002 -0.000001 0.138476 3 N 1 X -0.001899 0.153302 0.076513 -0.264164 -0.000454 4 N 1 Y 0.001382 -0.111215 -0.258214 -0.145400 0.000332 5 N 1 Z 0.002950 -0.238258 0.169761 -0.102100 0.000697 6 N 1 S 0.153128 0.013017 -0.000023 0.000007 -1.373782 7 N 1 X 0.002748 0.278942 0.141372 -0.488091 -0.000114 8 N 1 Y -0.001977 -0.202362 -0.477098 -0.268653 0.000091 9 N 1 Z -0.004268 -0.433525 0.313664 -0.188649 0.000167 10 N 1 S 2.540532 -0.108000 0.000087 -0.000030 4.167944 11 N 1 X 0.214199 -0.600416 -0.409874 1.415112 0.091014 12 N 1 Y -0.155141 0.435586 1.383264 0.778911 -0.066000 13 N 1 Z -0.332854 0.933159 -0.909414 0.546943 -0.141413 14 N 1 XX 0.045274 -0.006269 0.017663 0.034857 -0.176099 15 N 1 YY 0.050955 -0.009108 -0.040010 -0.021296 -0.160536 16 N 1 ZZ 0.028280 0.002212 0.022341 -0.013559 -0.222588 17 N 1 XY 0.010057 -0.005020 -0.022668 0.031064 0.027515 18 N 1 XZ 0.021543 -0.010754 0.026819 0.000655 0.058940 19 N 1 YZ -0.015628 0.007802 -0.003522 0.025555 -0.042761 20 N 1 XXX 0.020902 0.091674 0.040220 -0.132869 0.051401 21 N 1 YYY -0.034276 -0.063863 -0.125017 -0.070452 -0.072801 22 N 1 ZZZ -0.011739 -0.151574 0.094772 -0.056988 -0.042334 23 N 1 XXY 0.029235 -0.034726 -0.062585 -0.025199 0.050225 24 N 1 XXZ -0.001868 -0.069431 0.034844 -0.009300 -0.012837 25 N 1 YYX -0.004753 0.042966 0.023569 -0.055724 -0.003205 26 N 1 YYZ 0.009416 -0.066932 0.028141 -0.028600 0.008769 27 N 1 ZZX -0.018012 0.052627 0.008170 -0.061891 -0.026600 28 N 1 ZZY 0.012936 -0.038169 -0.058892 -0.043133 0.019054 29 N 1 XYZ 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0.094297 47 H 4 Z -0.080494 -0.020605 -0.096209 0.058214 -0.183414 16 17 18 19 20 1.4358 1.4358 1.7757 1.8931 1.8932 A A A A A 1 N 1 S 0.000000 0.000000 0.000000 -0.000001 -0.000001 2 N 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 3 N 1 X -0.002729 0.011434 0.000001 -0.000488 -0.002820 4 N 1 Y -0.012666 -0.000042 0.000000 -0.003076 -0.000183 5 N 1 Z 0.004158 0.007376 0.000001 0.001123 -0.001729 6 N 1 S -0.000011 0.000001 0.000000 0.000035 0.000012 7 N 1 X -0.005370 0.022495 0.000021 -0.008182 -0.047262 8 N 1 Y -0.024922 -0.000084 -0.000001 -0.051607 -0.003073 9 N 1 Z 0.008182 0.014511 0.000014 0.018821 -0.028975 10 N 1 S 0.000009 0.000002 0.000000 0.000052 0.000027 11 N 1 X -0.046737 0.195820 -0.000155 0.232155 1.340913 12 N 1 Y -0.216946 -0.000720 -0.000001 1.463825 0.087215 13 N 1 Z 0.071200 0.126335 -0.000099 -0.533914 0.822070 14 N 1 XX -0.005883 -0.131865 -0.000005 0.158995 0.114495 15 N 1 YY -0.067897 0.001235 0.000000 -0.227467 -0.008019 16 N 1 ZZ 0.073769 0.130631 0.000006 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-0.004084 35 H 2 Z -0.382715 -0.140904 -0.359823 0.077477 -0.259342 36 H 3 S -0.059186 0.109862 -0.037811 0.304322 0.000061 37 H 3 S 0.201070 -0.373299 0.255600 -0.682038 0.000081 38 H 3 S 0.007436 -0.013761 -0.008407 0.253821 -0.000019 39 H 3 X -0.184490 0.189374 0.080594 0.352938 0.123640 40 H 3 Y 0.281765 -0.045054 -0.215855 0.164551 -0.386394 41 H 3 Z 0.045503 -0.405555 -0.359390 0.076645 0.259922 42 H 4 S -0.065526 -0.106198 -0.037832 0.304331 -0.000053 43 H 4 S 0.222604 0.360825 0.255664 -0.682019 -0.000080 44 H 4 S 0.008228 0.013302 -0.008405 0.253815 0.000017 45 H 4 X 0.015256 -0.290413 0.295199 -0.220235 0.282274 46 H 4 Y 0.286036 0.027368 -0.213691 0.158789 0.390457 47 H 4 Z 0.203671 0.330599 -0.222214 -0.289458 -0.000644 41 42 43 44 45 5.4942 5.4943 6.3456 11.9666 12.1064 A A A A A 1 N 1 S -0.000003 -0.000002 0.109916 0.002834 0.000000 2 N 1 S -0.000011 -0.000005 0.455819 0.009486 0.000000 3 N 1 X -0.147973 -0.173195 -0.025970 1.625222 -2.739481 4 N 1 Y 0.145178 -0.197928 0.018834 -1.179055 0.028731 5 N 1 Z -0.162978 -0.019050 0.040353 -2.525875 -1.776073 6 N 1 S 0.000044 0.000032 -1.111176 -0.003434 -0.000004 7 N 1 X 0.116641 0.136546 0.044610 -5.379184 8.987308 8 N 1 Y -0.114436 0.156041 -0.032340 3.902456 -0.094259 9 N 1 Z 0.128466 0.015017 -0.069286 8.360184 5.826695 10 N 1 S -0.000015 0.000014 0.610222 0.097548 0.000000 11 N 1 X 0.139499 0.163292 0.036204 0.104609 -0.271611 12 N 1 Y -0.136892 0.186634 -0.026276 -0.075891 0.002849 13 N 1 Z 0.153659 0.017949 -0.056256 -0.162581 -0.176092 14 N 1 XX 0.019204 1.042751 1.630812 0.057352 -0.120860 15 N 1 YY 0.731595 -0.952385 1.812250 0.065437 -0.007157 16 N 1 ZZ -0.750890 -0.090402 1.088686 0.033203 0.128011 17 N 1 XY 0.770733 0.488485 0.320860 0.014293 -0.169110 18 N 1 XZ -0.616658 0.229326 0.687277 0.030616 0.070747 19 N 1 YZ 0.367618 0.464921 -0.498607 -0.022213 -0.105808 20 N 1 XXX 0.774964 1.108498 0.607049 2.952969 -5.142437 21 N 1 YYY -1.012244 1.373617 -0.923923 -2.160758 0.054793 22 N 1 ZZZ 0.573894 0.067895 -0.389873 -4.558777 -3.286173 23 N 1 XXY -0.011141 0.715733 0.713946 -0.923293 -0.033040 24 N 1 XXZ 0.733986 0.464346 -0.083368 -2.033474 -1.564556 25 N 1 YYX 0.186207 0.627602 -0.085261 1.306964 -2.294817 26 N 1 YYZ 0.635535 -0.305359 0.183283 -2.029502 -1.488182 27 N 1 ZZX 0.716576 0.158819 -0.456813 1.280817 -2.314935 28 N 1 ZZY -0.536608 0.039672 0.328120 -0.929311 0.080230 29 N 1 XYZ -0.344413 0.102177 0.459108 0.006596 0.030341 30 H 2 S -0.855949 1.145019 -1.049372 -0.047461 0.005274 31 H 2 S -0.558611 0.747265 -0.514501 -0.048899 0.004785 32 H 2 S 0.011779 -0.015759 -0.006241 -0.004767 0.000635 33 H 2 X -0.167576 0.051260 -0.113586 -0.018820 0.044388 34 H 2 Y -0.789061 1.053803 -0.784189 -0.045352 0.006531 35 H 2 Z 0.091966 -0.233471 0.190148 0.030177 0.026834 36 H 3 S -0.563615 -1.313803 -1.049420 -0.047460 0.243619 37 H 3 S -0.367782 -0.857416 -0.514510 -0.048898 0.221077 38 H 3 S 0.007755 0.018085 -0.006234 -0.004766 0.029312 39 H 3 X 0.446565 1.120983 0.709412 0.037214 -0.251128 40 H 3 Y 0.306228 0.464051 0.353967 0.032142 -0.138068 41 H 3 Z 0.033434 0.245988 0.188408 0.030059 -0.036039 42 H 4 S 1.419588 0.168801 -1.049332 -0.047458 -0.248884 43 H 4 S 0.926436 0.110119 -0.514456 -0.048897 -0.225858 44 H 4 S -0.019537 -0.002322 -0.006238 -0.004767 -0.029948 45 H 4 X 0.735301 0.014964 -0.474158 -0.043371 -0.144582 46 H 4 Y -0.512296 -0.161124 0.342050 0.031332 0.135218 47 H 4 Z 0.991743 0.118059 -0.567560 -0.021415 -0.218564 46 47 12.1064 41.1432 A A 1 N 1 S 0.000000 -2.229405 2 N 1 S -0.000001 2.655233 3 N 1 X -0.671480 0.007358 4 N 1 Y -3.039055 -0.005336 5 N 1 Z 0.986553 -0.011435 6 N 1 S 0.000000 -1.001750 7 N 1 X 2.202895 -0.015957 8 N 1 Y 9.970106 0.011574 9 N 1 Z -3.236547 0.024803 10 N 1 S -0.000013 -0.195302 11 N 1 X -0.066579 0.006189 12 N 1 Y -0.301328 -0.004489 13 N 1 Z 0.097819 -0.009618 14 N 1 XX -0.157527 0.710734 15 N 1 YY 0.228066 0.737806 16 N 1 ZZ -0.070554 0.629856 17 N 1 XY 0.007937 0.047868 18 N 1 XZ -0.100739 0.102539 19 N 1 YZ -0.027288 -0.074392 20 N 1 XXX -1.277297 0.081386 21 N 1 YYY -5.745384 -0.106309 22 N 1 ZZZ 1.825256 -0.072336 23 N 1 XXY -2.546887 0.062644 24 N 1 XXZ 0.806145 -0.023449 25 N 1 YYX -0.602674 0.001523 26 N 1 YYZ 0.889716 0.002595 27 N 1 ZZX -0.504671 -0.034848 28 N 1 ZZY -2.512529 0.024962 29 N 1 XYZ -0.040537 0.044839 30 H 2 S -0.284351 -0.126068 31 H 2 S -0.258052 -0.175061 32 H 2 S -0.034215 0.063178 33 H 2 X -0.033983 -0.024099 34 H 2 Y -0.328498 -0.172399 35 H 2 Z 0.060156 0.040438 36 H 3 S 0.146752 -0.126072 37 H 3 S 0.133184 -0.175064 38 H 3 S 0.017657 0.063178 39 H 3 X -0.166840 0.156228 40 H 3 Y -0.034572 0.076982 41 H 3 Z -0.054407 0.040058 42 H 4 S 0.137611 -0.126067 43 H 4 S 0.124890 -0.175059 44 H 4 S 0.016559 0.063176 45 H 4 X 0.114702 -0.103111 46 H 4 Y -0.026696 0.074376 47 H 4 Z 0.120777 -0.125591 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.18 TOTAL CPU TIME = 1.9 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.9 SECONDS, CPU UTILIZATION IS 99.47% ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -101.1776677217 TWO ELECTRON ENERGY = 32.2226352118 NUCLEAR REPULSION ENERGY = 12.7555693861 ------------------ TOTAL ENERGY = -56.1994631238 ELECTRON-ELECTRON POTENTIAL ENERGY = 32.2226352118 NUCLEUS-ELECTRON POTENTIAL ENERGY = -157.6841533537 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 12.7555693861 ------------------ TOTAL POTENTIAL ENERGY = -112.7059487558 TOTAL KINETIC ENERGY = 56.5064856320 VIRIAL RATIO (V/T) = 1.9945665970 --------------------------------------- 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 1.999899 1.450830 1.186238 1.186243 1.945391 2 0.000034 0.183054 0.525403 0.017103 0.018203 3 0.000034 0.183060 0.207480 0.335023 0.018203 4 0.000034 0.183056 0.080879 0.461631 0.018203 5 0.000000 0.000000 0.000000 0.000000 0.000000 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 N 1 S 1.09394 1.03668 2 N 1 S 0.90034 0.91967 3 N 1 X 0.26279 0.24950 4 N 1 Y 0.25114 0.23755 5 N 1 Z 0.29761 0.28519 6 N 1 S 0.79766 0.41490 7 N 1 X 0.60506 0.35324 8 N 1 Y 0.58633 0.34282 9 N 1 Z 0.66104 0.38522 10 N 1 S 0.64356 0.30859 11 N 1 X 0.47691 0.40570 12 N 1 Y 0.41502 0.37123 13 N 1 Z 0.66184 0.50962 14 N 1 XX 0.01537 0.15747 15 N 1 YY 0.02128 0.16440 16 N 1 ZZ 0.00070 0.13959 17 N 1 XY 0.00422 0.00834 18 N 1 XZ 0.00369 0.00562 19 N 1 YZ 0.00232 0.00402 20 N 1 XXX 0.01679 0.22314 21 N 1 YYY 0.02147 0.22740 22 N 1 ZZZ 0.00526 0.22829 23 N 1 XXY 0.00430 0.09683 24 N 1 XXZ 0.00639 0.11567 25 N 1 YYX 0.00594 0.10109 26 N 1 YYZ 0.00717 0.10970 27 N 1 ZZX 0.00030 0.10057 28 N 1 ZZY -0.00051 0.09019 29 N 1 XYZ 0.00068 0.00136 30 H 2 S 0.28200 0.24755 31 H 2 S 0.37935 0.33326 32 H 2 S 0.04388 0.12743 33 H 2 X 0.00938 0.02233 34 H 2 Y 0.01612 0.04121 35 H 2 Z 0.01307 0.03534 36 H 3 S 0.28200 0.24231 37 H 3 S 0.37935 0.33220 38 H 3 S 0.04388 0.12750 39 H 3 X 0.01599 0.04064 40 H 3 Y 0.00952 0.02415 41 H 3 Z 0.01306 0.03524 42 H 4 S 0.28200 0.23691 43 H 4 S 0.37935 0.33107 44 H 4 S 0.04388 0.12758 45 H 4 X 0.01180 0.03206 46 H 4 Y 0.00942 0.02327 47 H 4 Z 0.01735 0.04635 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 6.5797566 2 0.3962823 0.4047702 3 0.3962821 -0.0286283 0.4047769 4 0.3962813 -0.0286284 -0.0286309 0.4047800 5 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 N 7.768602 -0.768602 7.593596 -0.593596 2 H 0.743796 0.256204 0.807122 0.192878 3 H 0.743800 0.256200 0.802050 0.197950 4 H 0.743802 0.256198 0.797232 0.202768 5 X 0.000000 0.000000 0.000000 0.000000 ------------------------------- 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 0.944 0.942 1 3 0.944 0.942 1 4 0.944 0.942 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 N 2.827 2.827 0.000 2 H 0.942 0.942 0.000 3 H 0.942 0.942 0.000 4 H 0.942 0.942 0.000 5 X 0.000 0.000 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.237994 1.710278 -0.389614 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.354246 -0.256967 -0.550572 0.703315 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 1.9 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.9 SECONDS, CPU UTILIZATION IS 99.47% ---- SURFACE MAPPING GEOMETRY ---- COORD 1= 0.250 COORD 2= 0.000 HAS ENERGY VALUE -56.199463 N 0.11432 0.91347 -0.18811 H 0.00210 -0.00410 0.00200 H 0.95080 1.30790 0.00000 H -0.41360 1.29420 -0.87150 0.75387 0.44960 -1.18213 ---------------------------------- ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z N 7.0 0.2636232083 1.6916887406 -0.4294474230 H 1.0 0.0039684246 -0.0077478765 0.0037794520 H 1.0 1.7967514691 2.4715725249 0.0000000000 H 1.0 -0.7815906685 2.4456832599 -1.6468962361 X 0.0 1.4246012675 0.8496200860 -2.2339078668 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 N 2 H 3 H 4 H 5 X 1 N 0.0000000 0.9381808 * 0.9381711 * 0.9381764 * 1.2197538 * 2 H 0.9381808 * 0.0000000 1.6190675 * 1.6190712 * 1.4741668 * 3 H 0.9381711 * 1.6190675 * 0.0000000 1.6190390 * 1.4740764 * 4 H 0.9381764 * 1.6190712 * 1.6190390 * 0.0000000 1.4740492 * 5 X 1.2197538 * 1.4741668 * 1.4740764 * 1.4740492 * 0.0000000 * ... LESS THAN 3.000 ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1.9 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.9 SECONDS, CPU UTILIZATION IS 99.47% -------------------- 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 99271 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 = 34 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 214 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 776 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 2864 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC =13331 II,JST,KST,LST = 8 1 1 1 NREC = 2 INTLOC =11846 II,JST,KST,LST = 9 1 1 1 NREC = 3 INTLOC =11757 II,JST,KST,LST = 10 1 1 1 NREC = 4 INTLOC =13157 II,JST,KST,LST = 11 1 1 1 NREC = 8 INTLOC =12101 II,JST,KST,LST = 12 1 1 1 NREC = 10 INTLOC = 5447 II,JST,KST,LST = 13 1 1 1 NREC = 12 INTLOC = 792 II,JST,KST,LST = 14 1 1 1 NREC = 13 INTLOC =13247 II,JST,KST,LST = 15 1 1 1 NREC = 20 INTLOC = 4262 II,JST,KST,LST = 16 1 1 1 NREC = 22 INTLOC =11327 II,JST,KST,LST = 17 1 1 1 NREC = 25 INTLOC = 6102 II,JST,KST,LST = 18 1 1 1 NREC = 28 INTLOC = 3716 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 554761 37 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.12 TOTAL CPU TIME = 2.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.0 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 12.8255551476 MAXIT = 30 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T DENSITY MATRIX CONV= 1.00E-05 SOSCF WILL OPTIMIZE 210 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF STEP= 46961 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -56.1958054512 -56.1958054512 0.007759718 0.016529553 2 1 0 -56.1966464854 -0.0008410341 0.006576585 0.003493569 3 2 0 -56.1967181664 -0.0000716810 0.001871078 0.000753593 4 3 0 -56.1967239682 -0.0000058018 0.000653816 0.000402043 5 4 0 -56.1967247132 -0.0000007450 0.000256187 0.000085776 6 5 0 -56.1967247771 -0.0000000639 0.000031040 0.000018179 7 6 0 -56.1967247806 -0.0000000036 0.000010504 0.000005531 8 7 0 -56.1967247808 -0.0000000002 0.000001782 0.000000525 9 8 0 -56.1967247808 0.0000000000 0.000000228 0.000000109 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.2 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -56.1967247808 AFTER 9 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -15.4905 -1.1487 -0.6693 -0.6693 -0.3911 A A A A A 1 N 1 S 0.557476 -0.110056 0.000001 0.000000 -0.008073 2 N 1 S 0.467740 -0.179967 0.000002 0.000000 -0.014045 3 N 1 X 0.000444 0.004693 0.067610 0.173616 -0.134716 4 N 1 Y -0.000322 -0.003402 0.198780 -0.028101 0.097732 5 N 1 Z -0.000690 -0.007293 -0.049285 0.124826 0.209372 6 N 1 S 0.006636 0.473126 -0.000005 0.000000 0.039894 7 N 1 X -0.000793 0.008097 0.100752 0.258721 -0.198505 8 N 1 Y 0.000575 -0.005870 0.296220 -0.041876 0.144009 9 N 1 Z 0.001232 -0.012582 -0.073445 0.186016 0.308511 10 N 1 S 0.000613 0.340495 -0.000007 0.000000 0.045851 11 N 1 X 0.000031 0.003302 0.064686 0.166110 -0.256634 12 N 1 Y -0.000022 -0.002394 0.190184 -0.026886 0.186178 13 N 1 Z -0.000048 -0.005132 -0.047154 0.119430 0.398853 14 N 1 XX -0.000797 0.008311 0.019273 0.010735 -0.001143 15 N 1 YY -0.000797 0.011562 -0.025078 0.004117 -0.000700 16 N 1 ZZ -0.000798 -0.001402 0.005805 -0.014852 -0.002467 17 N 1 XY 0.000000 0.005749 0.001360 0.019358 0.000783 18 N 1 XZ 0.000001 0.012315 0.010519 -0.009189 0.001679 19 N 1 YZ -0.000001 -0.008934 0.005084 0.011552 -0.001217 20 N 1 XXX 0.000496 0.003878 0.003045 0.006718 -0.007305 21 N 1 YYY -0.000470 -0.006773 0.010907 -0.001554 0.006849 22 N 1 ZZZ -0.000671 -0.001957 0.000181 -0.000452 0.003550 23 N 1 XXY 0.000047 0.006199 0.004555 0.003510 -0.000553 24 N 1 XXZ -0.000284 -0.000217 0.002079 0.009459 0.000156 25 N 1 YYX 0.000141 -0.001185 0.005415 0.003211 -0.002106 26 N 1 YYZ -0.000207 0.002267 -0.007226 0.003569 0.003231 27 N 1 ZZX 0.000088 -0.003647 -0.002772 0.005053 0.006663 28 N 1 ZZY -0.000065 0.002618 0.000592 -0.004221 -0.004831 29 N 1 XYZ 0.000134 0.004289 0.003233 -0.002639 0.005449 30 H 2 S 0.000207 0.092267 -0.173314 0.026110 -0.009734 31 H 2 S 0.000013 0.081826 -0.217728 0.032801 -0.002391 32 H 2 S -0.000023 0.001014 -0.067911 0.010231 -0.005177 33 H 2 X 0.000019 0.002418 -0.000702 0.010923 -0.011425 34 H 2 Y 0.000080 0.013792 -0.014247 0.002255 0.008688 35 H 2 Z -0.000030 -0.004003 0.004835 0.006181 0.017750 36 H 3 S 0.000207 0.092270 0.109270 0.137039 -0.009734 37 H 3 S 0.000013 0.081828 0.137270 0.172157 -0.002390 38 H 3 S -0.000023 0.001014 0.042815 0.053699 -0.005177 39 H 3 X -0.000070 -0.012346 -0.010638 -0.008113 -0.011805 40 H 3 Y -0.000043 -0.006626 0.003761 -0.011608 0.008164 41 H 3 Z -0.000030 -0.003972 -0.007741 0.001276 0.017751 42 H 4 S 0.000207 0.092269 0.064045 -0.163150 -0.009734 43 H 4 S 0.000013 0.081828 0.080457 -0.204959 -0.002390 44 H 4 S -0.000023 0.001014 0.025095 -0.063930 -0.005177 45 H 4 X 0.000057 0.008888 0.010221 -0.005682 -0.011259 46 H 4 Y -0.000041 -0.006412 0.007195 0.009818 0.008169 47 H 4 Z 0.000051 0.009591 0.003722 -0.009522 0.018100 6 7 8 9 10 0.1691 0.2352 0.2352 0.5516 0.5516 A A A A A 1 N 1 S -0.043546 0.000000 0.000000 0.000000 0.000003 2 N 1 S -0.083366 0.000000 0.000000 0.000000 0.000005 3 N 1 X 0.005751 0.015646 -0.087079 0.044535 0.013114 4 N 1 Y -0.004173 0.095196 -0.005062 -0.002774 0.049948 5 N 1 Z -0.008939 -0.034369 -0.053666 0.029950 -0.014876 6 N 1 S 0.106592 -0.000002 0.000001 0.000001 -0.000011 7 N 1 X 0.008532 0.020164 -0.112220 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0.075994 -0.003853 0.000309 31 H 2 S -0.220299 -0.006780 0.287588 0.904641 -0.072265 32 H 2 S 0.350549 0.010595 0.020186 -0.317875 0.025394 33 H 2 X 0.005145 0.413932 0.072977 0.081337 -0.042220 34 H 2 Y 0.337663 0.014279 0.193539 0.707585 -0.056882 35 H 2 Z -0.040945 0.263086 -0.117295 -0.144715 -0.011258 36 H 3 S -0.228985 -0.426114 0.075992 0.001654 -0.003475 37 H 3 S 0.104855 0.194236 0.287610 -0.389745 0.819606 38 H 3 S -0.166025 -0.308883 0.020186 0.136947 -0.287989 39 H 3 X 0.038030 0.337393 -0.161101 0.268441 -0.589773 40 H 3 Y 0.404596 -0.078335 -0.130171 0.160673 -0.258986 41 H 3 Z -0.218034 0.153793 -0.116813 0.040317 -0.137881 42 H 4 S -0.254328 0.411409 0.075987 0.002189 0.003177 43 H 4 S 0.116422 -0.187783 0.287608 -0.514911 -0.747322 44 H 4 S -0.184394 0.298249 0.020182 0.180929 0.262596 45 H 4 X 0.158789 0.290251 0.175552 -0.209588 -0.347836 46 H 4 Y 0.400118 0.109008 -0.126789 0.194042 0.221276 47 H 4 Z -0.144184 0.232278 0.098221 -0.301270 -0.437155 36 37 38 39 40 4.3054 4.3054 4.4445 4.6915 4.7953 A A A A A 1 N 1 S 0.000002 0.000000 -0.000516 0.119680 0.000000 2 N 1 S 0.000006 0.000000 -0.005461 0.467468 0.000000 3 N 1 X -0.000366 -0.001817 0.047859 0.004608 0.000015 4 N 1 Y -0.002001 -0.000069 -0.034718 -0.003343 0.000001 5 N 1 Z 0.000706 -0.001138 -0.074381 -0.007162 0.000009 6 N 1 S -0.000015 0.000001 -0.030940 -1.063863 0.000000 7 N 1 X -0.001946 -0.009753 0.111751 0.030003 -0.000003 8 N 1 Y -0.010711 -0.000372 -0.081075 -0.021745 0.000001 9 N 1 Z 0.003762 -0.006105 -0.173680 -0.046620 -0.000002 10 N 1 S -0.000024 -0.000003 -0.244943 -0.716426 0.000000 11 N 1 X -0.050254 -0.252725 -0.118608 0.002349 -0.000011 12 N 1 Y -0.277516 -0.009617 0.086015 -0.001659 0.000003 13 N 1 Z 0.097195 -0.158118 0.184346 -0.003650 -0.000009 14 N 1 XX 0.134176 0.341137 -0.021313 1.213102 -0.000040 15 N 1 YY -0.337950 -0.009093 -0.008100 1.221243 0.000006 16 N 1 ZZ 0.203816 -0.332046 -0.060800 1.188865 0.000033 17 N 1 XY 0.142956 -0.020593 0.023381 0.014353 -0.000055 18 N 1 XZ -0.055501 -0.181719 0.050088 0.030726 0.000015 19 N 1 YZ -0.214192 -0.025276 -0.036335 -0.022303 -0.000038 20 N 1 XXX 0.684822 0.386649 -0.631469 -0.298949 -0.533321 21 N 1 YYY 0.557743 0.001914 0.501748 0.536588 0.023122 22 N 1 ZZZ -0.468779 0.769540 0.254748 0.138986 0.001460 23 N 1 XXY -0.402151 0.438611 0.122169 -0.505204 0.412545 24 N 1 XXZ -0.076396 -0.704521 -0.022243 0.009636 -0.652942 25 N 1 YYX -0.451530 -0.556849 -0.248274 0.102061 1.034044 26 N 1 YYZ 0.712591 -0.339850 0.394817 -0.192976 0.650850 27 N 1 ZZX -0.471003 0.019037 0.635844 0.297014 -0.318729 28 N 1 ZZY -0.367005 -0.441900 -0.461917 -0.213235 -0.443575 29 N 1 XYZ -0.047918 -0.236883 0.735272 -0.349842 -0.250833 30 H 2 S 0.095623 0.002443 -0.029653 0.303137 -0.000004 31 H 2 S -0.244195 -0.006239 0.166592 -0.703005 0.000001 32 H 2 S -0.029923 -0.000765 -0.008614 0.256262 0.000001 33 H 2 X 0.244327 0.179297 0.231077 -0.055602 -0.416085 34 H 2 Y -0.139643 -0.001833 -0.065323 -0.395545 -0.004181 35 H 2 Z -0.390062 0.100561 -0.360748 0.093267 -0.265769 36 H 3 S -0.045681 -0.084013 -0.029659 0.303143 0.000047 37 H 3 S 0.116685 0.214602 0.166647 -0.703073 0.000078 38 H 3 S 0.014307 0.026288 -0.008614 0.256257 -0.000015 39 H 3 X -0.146647 -0.159353 0.133879 0.358371 0.126719 40 H 3 Y 0.236989 0.091203 -0.199682 0.176901 -0.395969 41 H 3 Z 0.087731 0.393162 -0.360535 0.092409 0.266373 42 H 4 S -0.049914 0.081570 -0.029663 0.303149 -0.000043 43 H 4 S 0.127493 -0.208357 0.166652 -0.703058 -0.000079 44 H 4 S 0.015630 -0.025523 -0.008613 0.256254 0.000014 45 H 4 X -0.036164 0.289543 0.273652 -0.237000 0.289282 46 H 4 Y 0.242527 -0.077598 -0.198273 0.170916 0.400139 47 H 4 Z 0.183342 -0.300099 -0.271237 -0.287874 -0.000652 41 42 43 44 45 5.5443 5.5443 6.3776 11.9636 12.1122 A A A A A 1 N 1 S -0.000002 0.000003 0.109290 0.001747 0.000000 2 N 1 S -0.000006 0.000013 0.454212 0.005916 0.000000 3 N 1 X 0.042075 0.222375 -0.016087 1.624799 -2.758970 4 N 1 Y -0.222883 0.098975 0.011659 -1.178741 -0.059272 5 N 1 Z 0.131109 0.096883 0.024994 -2.525218 -1.747535 6 N 1 S 0.000037 -0.000061 -1.077250 -0.001087 -0.000003 7 N 1 X -0.042238 -0.223274 0.028937 -5.378622 9.041671 8 N 1 Y 0.223746 -0.099372 -0.020945 3.902023 0.194242 9 N 1 Z -0.131621 -0.097273 -0.044937 8.359308 5.727006 10 N 1 S 0.000018 -0.000007 0.556413 0.058205 -0.000001 11 N 1 X -0.046570 -0.246175 0.021136 0.102052 -0.282445 12 N 1 Y 0.246763 -0.109581 -0.015341 -0.074035 -0.006068 13 N 1 Z -0.145150 -0.107246 -0.032840 -0.158606 -0.178901 14 N 1 XX 0.532935 -0.825040 1.640902 0.035973 -0.108285 15 N 1 YY -1.052740 0.437708 1.830839 0.041197 -0.000924 16 N 1 ZZ 0.519764 0.387427 1.073186 0.020361 0.109203 17 N 1 XY -0.507141 -0.842000 0.335991 0.009240 -0.184888 18 N 1 XZ 0.681730 0.039248 0.719746 0.019792 0.058768 19 N 1 YZ -0.018677 -0.662316 -0.522135 -0.014360 -0.117327 20 N 1 XXX -0.167771 -1.306287 0.520562 2.941546 -5.182949 21 N 1 YYY 1.532300 -0.677976 -0.860824 -2.146226 -0.111836 22 N 1 ZZZ -0.402471 -0.298015 -0.327051 -4.549101 -3.226984 23 N 1 XXY 0.418182 -0.600125 0.741373 -0.931316 -0.104449 24 N 1 XXZ -0.428753 -0.840576 -0.068801 -2.030498 -1.555245 25 N 1 YYX 0.172055 -0.707532 -0.123493 1.306454 -2.322018 26 N 1 YYZ -0.784683 -0.055287 0.244089 -2.029343 -1.468515 27 N 1 ZZX -0.509654 -0.513888 -0.405298 1.286284 -2.333425 28 N 1 ZZY 0.506763 0.186057 0.290658 -0.933230 0.005090 29 N 1 XYZ 0.350597 0.061847 0.540567 0.001769 0.027830 30 H 2 S 1.343480 -0.582057 -1.074907 -0.030187 -0.003082 31 H 2 S 0.915202 -0.396505 -0.487546 -0.029347 -0.002881 32 H 2 S -0.019419 0.008415 -0.006721 -0.002926 -0.000347 33 H 2 X 0.221628 0.039214 -0.129803 -0.016932 0.047515 34 H 2 Y 1.217604 -0.526162 -0.769328 -0.024199 -0.002991 35 H 2 Z -0.257376 0.197887 0.215306 0.026889 0.031487 36 H 3 S -0.167669 1.454525 -1.075027 -0.030187 0.258102 37 H 3 S -0.114256 0.990834 -0.487598 -0.029347 0.241200 38 H 3 S 0.002425 -0.021030 -0.006710 -0.002926 0.029099 39 H 3 X 0.175129 -1.189027 0.690302 0.017714 -0.256220 40 H 3 Y -0.049187 -0.604106 0.364780 0.023715 -0.152747 41 H 3 Z 0.114622 -0.300775 0.213591 0.026816 -0.053241 42 H 4 S -1.175791 -0.872503 -1.074960 -0.030187 -0.255013 43 H 4 S -0.800983 -0.594323 -0.487555 -0.029347 -0.238315 44 H 4 S 0.016998 0.012614 -0.006714 -0.002926 -0.028753 45 H 4 X -0.690988 -0.405328 -0.489131 -0.032113 -0.155499 46 H 4 Y 0.390225 0.438107 0.352911 0.023214 0.147912 47 H 4 Z -0.774118 -0.574643 -0.539745 -0.005011 -0.208932 46 47 12.1122 41.1501 A A 1 N 1 S 0.000000 -2.229519 2 N 1 S -0.000001 2.655661 3 N 1 X -0.592159 0.004564 4 N 1 Y -3.039940 -0.003309 5 N 1 Z 1.037994 -0.007093 6 N 1 S -0.000005 -0.995173 7 N 1 X 1.940617 -0.009648 8 N 1 Y 9.962464 0.007000 9 N 1 Z -3.401706 0.014997 10 N 1 S -0.000012 -0.205812 11 N 1 X -0.060625 0.003578 12 N 1 Y -0.311224 -0.002595 13 N 1 Z 0.106269 -0.005561 14 N 1 XX -0.155576 0.713724 15 N 1 YY 0.219836 0.742047 16 N 1 ZZ -0.064279 0.629095 17 N 1 XY 0.025541 0.050087 18 N 1 XZ -0.116152 0.107296 19 N 1 YZ -0.043749 -0.077841 20 N 1 XXX -1.122841 0.064558 21 N 1 YYY -5.751131 -0.094099 22 N 1 ZZZ 1.916683 -0.053217 23 N 1 XXY -2.554133 0.068099 24 N 1 XXZ 0.850790 -0.016229 25 N 1 YYX -0.544233 -0.005983 26 N 1 YYZ 0.945354 0.014400 27 N 1 ZZX -0.440991 -0.033511 28 N 1 ZZY -2.521295 0.023983 29 N 1 XYZ -0.044025 0.052914 30 H 2 S -0.296241 -0.129667 31 H 2 S -0.276855 -0.172645 32 H 2 S -0.033403 0.064067 33 H 2 X -0.047713 -0.027976 34 H 2 Y -0.333827 -0.170100 35 H 2 Z 0.078846 0.046472 36 H 3 S 0.145464 -0.129675 37 H 3 S 0.135947 -0.172652 38 H 3 S 0.016400 0.064069 39 H 3 X -0.161196 0.152841 40 H 3 Y -0.033649 0.079956 41 H 3 Z -0.065288 0.046092 42 H 4 S 0.150798 -0.129671 43 H 4 S 0.140932 -0.172648 44 H 4 S 0.017003 0.064067 45 H 4 X 0.130734 -0.107204 46 H 4 Y -0.033835 0.077344 47 H 4 Z 0.123469 -0.120009 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.18 TOTAL CPU TIME = 2.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.2 SECONDS, CPU UTILIZATION IS 100.00% ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -101.3066493829 TWO ELECTRON ENERGY = 32.2843694545 NUCLEAR REPULSION ENERGY = 12.8255551476 ------------------ TOTAL ENERGY = -56.1967247808 ELECTRON-ELECTRON POTENTIAL ENERGY = 32.2843694545 NUCLEUS-ELECTRON POTENTIAL ENERGY = -157.8419584266 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 12.8255551476 ------------------ TOTAL POTENTIAL ENERGY = -112.7320338246 TOTAL KINETIC ENERGY = 56.5353090437 VIRIAL RATIO (V/T) = 1.9940111009 --------------------------------------- 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 1.999903 1.450154 1.192154 1.192160 1.947223 2 0.000032 0.183277 0.520301 0.018264 0.017592 3 0.000032 0.183286 0.210793 0.327765 0.017592 4 0.000032 0.183283 0.076752 0.461811 0.017592 5 0.000000 0.000000 0.000000 0.000000 0.000000 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 N 1 S 1.09390 1.03649 2 N 1 S 0.90036 0.91950 3 N 1 X 0.26442 0.25109 4 N 1 Y 0.25270 0.23906 5 N 1 Z 0.29943 0.28694 6 N 1 S 0.79417 0.41118 7 N 1 X 0.60872 0.35472 8 N 1 Y 0.59005 0.34437 9 N 1 Z 0.66449 0.38640 10 N 1 S 0.63685 0.30422 11 N 1 X 0.47912 0.40549 12 N 1 Y 0.41661 0.37048 13 N 1 Z 0.66588 0.51101 14 N 1 XX 0.01504 0.15572 15 N 1 YY 0.02111 0.16287 16 N 1 ZZ -0.00037 0.13662 17 N 1 XY 0.00505 0.00973 18 N 1 XZ 0.00399 0.00604 19 N 1 YZ 0.00289 0.00498 20 N 1 XXX 0.01607 0.22163 21 N 1 YYY 0.02081 0.22577 22 N 1 ZZZ 0.00409 0.22643 23 N 1 XXY 0.00471 0.09915 24 N 1 XXZ 0.00674 0.11749 25 N 1 YYX 0.00640 0.10357 26 N 1 YYZ 0.00776 0.11206 27 N 1 ZZX 0.00027 0.10193 28 N 1 ZZY -0.00050 0.09197 29 N 1 XYZ 0.00083 0.00156 30 H 2 S 0.28316 0.24675 31 H 2 S 0.37528 0.33118 32 H 2 S 0.04248 0.12656 33 H 2 X 0.00941 0.02290 34 H 2 Y 0.01571 0.04118 35 H 2 Z 0.01343 0.03685 36 H 3 S 0.28316 0.24140 37 H 3 S 0.37528 0.33013 38 H 3 S 0.04248 0.12663 39 H 3 X 0.01554 0.04070 40 H 3 Y 0.00958 0.02470 41 H 3 Z 0.01342 0.03668 42 H 4 S 0.28316 0.23649 43 H 4 S 0.37528 0.32912 44 H 4 S 0.04248 0.12670 45 H 4 X 0.01210 0.03299 46 H 4 Y 0.00948 0.02378 47 H 4 Z 0.01697 0.04677 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 6.5892920 2 0.3974341 0.3974224 3 0.3974347 -0.0276950 0.3974261 4 0.3974341 -0.0276951 -0.0276971 0.3974281 5 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 N 7.781595 -0.781595 7.598471 -0.598471 2 H 0.739466 0.260534 0.805429 0.194571 3 H 0.739469 0.260531 0.800246 0.199754 4 H 0.739470 0.260530 0.795855 0.204145 5 X 0.000000 0.000000 0.000000 0.000000 ------------------------------- 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 0.938 0.941 1 3 0.938 0.941 1 4 0.938 0.941 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 N 2.824 2.824 0.000 2 H 0.941 0.941 0.000 3 H 0.941 0.941 0.000 4 H 0.941 0.941 0.000 5 X 0.000 0.000 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.277134 1.681889 -0.450447 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.221490 -0.160666 -0.344241 0.439742 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 2.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.2 SECONDS, CPU UTILIZATION IS 100.00% ---- SURFACE MAPPING GEOMETRY ---- COORD 1= 0.300 COORD 2= 0.000 HAS ENERGY VALUE -56.196725 N 0.13950 0.89520 -0.22725 H 0.00210 -0.00410 0.00200 H 0.95080 1.30790 0.00000 H -0.41360 1.29420 -0.87150 0.75387 0.44960 -1.18213 ---------------------------------- ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z N 7.0 0.3112138800 1.6571707646 -0.5034156464 H 1.0 0.0039684246 -0.0077478765 0.0037794520 H 1.0 1.7967514691 2.4715725249 0.0000000000 H 1.0 -0.7815906685 2.4456832599 -1.6468962361 X 0.0 1.4246012675 0.8496200860 -2.2339078668 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 N 2 H 3 H 4 H 5 X 1 N 0.0000000 0.9352526 * 0.9352374 * 0.9352407 * 1.1697538 * 2 H 0.9352526 * 0.0000000 1.6190675 * 1.6190712 * 1.4741668 * 3 H 0.9352374 * 1.6190675 * 0.0000000 1.6190390 * 1.4740764 * 4 H 0.9352407 * 1.6190712 * 1.6190390 * 0.0000000 1.4740492 * 5 X 1.1697538 * 1.4741668 * 1.4740764 * 1.4740492 * 0.0000000 * ... LESS THAN 3.000 ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 2.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.2 SECONDS, CPU UTILIZATION IS 100.00% -------------------- 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 99271 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 = 34 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 214 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 776 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 2864 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC =13331 II,JST,KST,LST = 8 1 1 1 NREC = 2 INTLOC =11846 II,JST,KST,LST = 9 1 1 1 NREC = 3 INTLOC =11757 II,JST,KST,LST = 10 1 1 1 NREC = 4 INTLOC =13157 II,JST,KST,LST = 11 1 1 1 NREC = 8 INTLOC =12101 II,JST,KST,LST = 12 1 1 1 NREC = 10 INTLOC = 5447 II,JST,KST,LST = 13 1 1 1 NREC = 12 INTLOC = 792 II,JST,KST,LST = 14 1 1 1 NREC = 13 INTLOC =13247 II,JST,KST,LST = 15 1 1 1 NREC = 20 INTLOC = 4261 II,JST,KST,LST = 16 1 1 1 NREC = 22 INTLOC =11326 II,JST,KST,LST = 17 1 1 1 NREC = 25 INTLOC = 6101 II,JST,KST,LST = 18 1 1 1 NREC = 28 INTLOC = 3715 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 554760 37 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.11 TOTAL CPU TIME = 2.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.3 SECONDS, CPU UTILIZATION IS 99.57% -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 12.8626960741 MAXIT = 30 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T DENSITY MATRIX CONV= 1.00E-05 SOSCF WILL OPTIMIZE 210 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF STEP= 46961 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -56.1942306714 -56.1942306714 0.007777864 0.016756974 2 1 0 -56.1950800396 -0.0008493682 0.006859146 0.003437747 3 2 0 -56.1951515936 -0.0000715540 0.001922231 0.000611253 4 3 0 -56.1951555985 -0.0000040049 0.000806512 0.000335543 5 4 0 -56.1951562757 -0.0000006772 0.000104177 0.000061663 6 5 0 -56.1951563161 -0.0000000404 0.000034019 0.000020067 7 6 0 -56.1951563199 -0.0000000038 0.000006597 0.000004130 8 7 0 -56.1951563199 -0.0000000001 0.000001241 0.000000522 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.1 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -56.1951563199 AFTER 8 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -15.4890 -1.1489 -0.6714 -0.6714 -0.3896 A A A A A 1 N 1 S 0.557467 -0.110211 0.000001 0.000000 -0.003038 2 N 1 S 0.467729 -0.180214 0.000002 0.000000 -0.005286 3 N 1 X 0.000168 0.001777 0.075968 0.170405 -0.135023 4 N 1 Y -0.000122 -0.001286 0.197473 -0.037659 0.097955 5 N 1 Z -0.000261 -0.002760 -0.043298 0.127223 0.209849 6 N 1 S 0.006689 0.473491 -0.000005 0.000000 0.014973 7 N 1 X -0.000299 0.003068 0.113291 0.254126 -0.199006 8 N 1 Y 0.000217 -0.002221 0.294492 -0.056161 0.144372 9 N 1 Z 0.000464 -0.004767 -0.064570 0.189728 0.309290 10 N 1 S 0.000630 0.340276 -0.000008 0.000001 0.017253 11 N 1 X 0.000012 0.001246 0.072745 0.163177 -0.257478 12 N 1 Y -0.000008 -0.000903 0.189097 -0.036062 0.186791 13 N 1 Z -0.000018 -0.001936 -0.041461 0.121826 0.400166 14 N 1 XX -0.000810 0.008400 0.018478 0.006474 -0.000436 15 N 1 YY -0.000808 0.011753 -0.022267 0.004830 -0.000271 16 N 1 ZZ -0.000814 -0.001621 0.003788 -0.011304 -0.000929 17 N 1 XY 0.000002 0.005930 0.000653 0.021397 0.000291 18 N 1 XZ 0.000005 0.012705 0.012078 -0.008198 0.000625 19 N 1 YZ -0.000004 -0.009217 0.008921 0.011832 -0.000453 20 N 1 XXX 0.000240 0.003311 0.003039 0.006449 -0.007093 21 N 1 YYY -0.000284 -0.006295 0.010612 -0.002028 0.006477 22 N 1 ZZZ -0.000285 -0.001852 0.000313 -0.000917 0.003296 23 N 1 XXY 0.000130 0.006257 0.004855 0.003123 -0.000213 24 N 1 XXZ -0.000114 -0.000315 0.002678 0.009732 0.000050 25 N 1 YYX 0.000026 -0.001387 0.005862 0.003130 -0.002171 26 N 1 YYZ -0.000028 0.002588 -0.007401 0.004141 0.003358 27 N 1 ZZX -0.000011 -0.002919 -0.002389 0.005151 0.006648 28 N 1 ZZY 0.000007 0.002089 0.000532 -0.004144 -0.004822 29 N 1 XYZ 0.000148 0.005029 0.003189 -0.002736 0.005853 30 H 2 S 0.000206 0.092385 -0.172177 0.034460 -0.003660 31 H 2 S 0.000007 0.081787 -0.214159 0.042863 -0.000863 32 H 2 S -0.000023 0.000970 -0.066327 0.013275 -0.001924 33 H 2 X 0.000017 0.002623 -0.000511 0.010801 -0.011498 34 H 2 Y 0.000080 0.013571 -0.013617 0.002833 0.008503 35 H 2 Z -0.000028 -0.004320 0.005553 0.005723 0.017868 36 H 3 S 0.000206 0.092389 0.115932 0.131880 -0.003660 37 H 3 S 0.000007 0.081789 0.144198 0.164034 -0.000862 38 H 3 S -0.000023 0.000970 0.044659 0.050804 -0.001924 39 H 3 X -0.000071 -0.012072 -0.010583 -0.007197 -0.011652 40 H 3 Y -0.000041 -0.006751 0.002972 -0.011739 0.008291 41 H 3 Z -0.000028 -0.004289 -0.007877 0.001213 0.017869 42 H 4 S 0.000206 0.092388 0.056245 -0.166340 -0.003660 43 H 4 S 0.000007 0.081789 0.069958 -0.206898 -0.000863 44 H 4 S -0.000023 0.000970 0.021666 -0.064079 -0.001924 45 H 4 X 0.000056 0.009062 0.009857 -0.006378 -0.011431 46 H 4 Y -0.000040 -0.006539 0.007430 0.009520 0.008293 47 H 4 Z 0.000053 0.009210 0.003029 -0.009006 0.018009 6 7 8 9 10 0.1698 0.2354 0.2354 0.5527 0.5527 A A A A A 1 N 1 S -0.043638 0.000000 0.000000 0.000000 0.000004 2 N 1 S -0.083578 0.000000 0.000000 0.000001 0.000006 3 N 1 X 0.002153 0.015145 -0.086693 0.044088 0.010816 4 N 1 Y -0.001564 0.094668 -0.005494 -0.000472 0.048913 5 N 1 Z -0.003346 -0.034445 -0.053216 0.028588 -0.015873 6 N 1 S 0.106584 -0.000003 0.000001 0.000000 -0.000010 7 N 1 X 0.003200 0.019478 -0.111498 0.116702 0.028630 8 N 1 Y -0.002324 0.121756 -0.007065 -0.001250 0.129469 9 N 1 Z -0.004975 -0.044301 -0.068443 0.075673 -0.042013 10 N 1 S 1.527993 0.000017 -0.000005 -0.000006 -0.000121 11 N 1 X 0.009874 0.107381 -0.614671 1.637776 0.401792 12 N 1 Y -0.007171 0.671222 -0.038952 -0.017542 1.817008 13 N 1 Z -0.015350 -0.244224 -0.377315 1.061982 -0.589620 14 N 1 XX -0.036394 -0.004569 0.002235 0.011155 0.019354 15 N 1 YY -0.034378 0.005880 -0.000175 0.000900 -0.025978 16 N 1 ZZ -0.042416 -0.001315 -0.002059 -0.012056 0.006620 17 N 1 XY 0.003564 0.001817 0.006379 0.023905 -0.003471 18 N 1 XZ 0.007635 -0.004303 -0.000967 -0.006819 0.015032 19 N 1 YZ -0.005539 -0.002384 0.004221 0.014938 0.007387 20 N 1 XXX 0.004456 -0.005702 0.032344 0.025088 0.006657 21 N 1 YYY -0.008388 -0.033314 0.001932 -0.000373 0.037210 22 N 1 ZZZ -0.002574 0.015068 0.023280 0.000592 -0.000325 23 N 1 XXY 0.008263 -0.015302 -0.001574 0.011661 0.014787 24 N 1 XXZ -0.000474 0.006691 0.003398 0.031052 0.001914 25 N 1 YYX -0.001806 0.000416 0.013417 0.014251 0.015900 26 N 1 YYZ 0.003378 0.001065 0.008585 0.009491 -0.024431 27 N 1 ZZX -0.003820 -0.005065 0.013593 0.015839 -0.009191 28 N 1 ZZY 0.002734 -0.016879 0.003444 -0.011843 0.006024 29 N 1 XYZ 0.006672 0.002440 0.001153 -0.006308 0.010721 30 H 2 S -0.022754 0.001958 -0.000096 -0.001316 0.070224 31 H 2 S 0.010551 -0.169069 0.008270 -0.036194 1.931031 32 H 2 S -0.753664 1.985237 -0.097106 0.001884 -0.100539 33 H 2 X 0.000322 -0.005003 0.003807 0.015224 0.022491 34 H 2 Y 0.001547 -0.027340 0.001373 -0.002102 0.120529 35 H 2 Z -0.000528 0.008645 0.001852 0.010677 -0.036460 36 H 3 S -0.022752 -0.000894 0.001742 -0.060154 -0.036242 37 H 3 S 0.010552 0.077375 -0.150563 -1.654097 -0.996722 38 H 3 S -0.753644 -0.908533 1.767860 0.086089 0.051852 39 H 3 X -0.001369 -0.010183 0.022186 0.094592 0.051439 40 H 3 Y -0.000791 -0.009190 0.010475 0.042787 0.043159 41 H 3 Z -0.000525 -0.001851 0.008586 0.036325 0.010200 42 H 4 S -0.022753 -0.001060 -0.001647 0.061471 -0.033961 43 H 4 S 0.010552 0.091698 0.142292 1.690315 -0.934014 44 H 4 S -0.753648 -1.076723 -1.670748 -0.087984 0.048593 45 H 4 X 0.001063 0.007747 0.016588 0.074458 -0.028721 46 H 4 Y -0.000767 -0.009966 -0.009149 -0.042658 0.040755 47 H 4 Z 0.001029 0.010124 0.015700 0.072487 -0.040082 11 12 13 14 15 0.6213 0.8128 0.9758 0.9758 1.0489 A A A A A 1 N 1 S -0.037426 -0.000181 -0.000002 -0.000001 0.100317 2 N 1 S -0.059056 -0.000594 -0.000002 -0.000001 0.139277 3 N 1 X -0.000515 0.153137 -0.035085 -0.272737 -0.000176 4 N 1 Y 0.000376 -0.111095 -0.294728 -0.030458 0.000120 5 N 1 Z 0.000800 -0.238001 0.115000 -0.161270 0.000270 6 N 1 S 0.157698 0.002584 0.000023 0.000009 -1.365692 7 N 1 X 0.000619 0.279089 -0.064885 -0.504392 -0.000075 8 N 1 Y -0.000429 -0.202469 -0.545059 -0.056329 0.000049 9 N 1 Z -0.000959 -0.433752 0.212677 -0.298247 0.000113 10 N 1 S 2.527247 -0.022039 -0.000095 -0.000037 4.114531 11 N 1 X 0.049355 -0.602704 0.187413 1.456841 0.020302 12 N 1 Y -0.035513 0.437244 1.574342 0.162696 -0.014664 13 N 1 Z -0.076658 0.936707 -0.614290 0.861431 -0.031534 14 N 1 XX 0.044326 -0.001407 0.029132 0.018939 -0.176894 15 N 1 YY 0.050369 -0.002062 -0.040302 -0.003093 -0.160385 16 N 1 ZZ 0.026242 0.000549 0.011176 -0.015844 -0.226225 17 N 1 XY 0.010701 -0.001158 -0.011668 0.039317 0.029195 18 N 1 XZ 0.022928 -0.002480 0.026766 -0.006781 0.062545 19 N 1 YZ -0.016630 0.001799 0.011518 0.026687 -0.045374 20 N 1 XXX 0.014817 0.093625 -0.017602 -0.139294 0.031024 21 N 1 YYY -0.028258 -0.066405 -0.144530 -0.014945 -0.055737 22 N 1 ZZZ -0.008708 -0.153718 0.065478 -0.091820 -0.021297 23 N 1 XXY 0.028187 -0.033238 -0.066686 0.000775 0.052517 24 N 1 XXZ -0.001683 -0.070254 0.028368 -0.021142 -0.005375 25 N 1 YYX -0.006278 0.043009 0.000208 -0.059407 -0.010607 26 N 1 YYZ 0.011710 -0.066873 0.013015 -0.036902 0.020194 27 N 1 ZZX -0.012534 0.052309 -0.016020 -0.060211 -0.022168 28 N 1 ZZY 0.008968 -0.037946 -0.070606 -0.014952 0.015841 29 N 1 XYZ 0.023212 0.005986 0.007342 -0.003272 0.044306 30 H 2 S -0.070581 -0.000865 -0.013235 -0.001246 -0.018122 31 H 2 S -1.522116 -0.008451 -0.144350 -0.013589 -0.523785 32 H 2 S 0.233426 0.017534 1.364676 0.128506 -0.570226 33 H 2 X -0.017530 0.027905 0.029673 -0.056809 -0.040396 34 H 2 Y -0.097937 -0.013356 0.136714 0.012276 -0.225250 35 H 2 Z 0.028985 -0.043478 -0.036341 -0.041494 0.066784 36 H 3 S -0.070590 -0.000865 0.005537 0.012084 -0.018125 37 H 3 S -1.522469 -0.008454 0.060446 0.131885 -0.523801 38 H 3 S 0.233375 0.017533 -0.571044 -1.246109 -0.570288 39 H 3 X 0.087586 0.021366 0.067598 0.104105 0.201356 40 H 3 Y 0.047405 -0.022404 -0.023808 0.083590 0.109069 41 H 3 Z 0.028774 -0.043467 0.051101 0.020312 0.066280 42 H 4 S -0.070589 -0.000865 0.007696 -0.010838 -0.018125 43 H 4 S -1.522427 -0.008454 0.083994 -0.118265 -0.523802 44 H 4 S 0.233384 0.017533 -0.793616 1.117611 -0.570271 45 H 4 X -0.063596 0.030773 -0.084961 0.048376 -0.146330 46 H 4 Y 0.045885 -0.022309 -0.009499 -0.085181 0.105576 47 H 4 Z -0.067791 -0.037458 -0.055106 0.077753 -0.155801 16 17 18 19 20 1.4512 1.4512 1.7705 1.8917 1.8917 A A A A A 1 N 1 S 0.000000 0.000000 0.000000 -0.000002 0.000000 2 N 1 S 0.000000 0.000000 0.000000 -0.000001 0.000000 3 N 1 X -0.000530 0.002798 0.000001 -0.000306 -0.001775 4 N 1 Y -0.003065 0.000135 0.000000 -0.001938 -0.000117 5 N 1 Z 0.001092 0.001737 0.000001 0.000708 -0.001087 6 N 1 S -0.000003 0.000000 0.000000 0.000046 0.000009 7 N 1 X -0.001078 0.005689 0.000020 -0.009545 -0.055448 8 N 1 Y -0.006230 0.000275 -0.000002 -0.060529 -0.003664 9 N 1 Z 0.002222 0.003530 0.000014 0.022112 -0.033966 10 N 1 S 0.000000 0.000000 0.000000 0.000104 0.000021 11 N 1 X -0.009516 0.050372 -0.000124 0.243766 1.416322 12 N 1 Y -0.055188 0.002441 0.000009 1.545731 0.093603 13 N 1 Z 0.019635 0.031273 -0.000084 -0.564679 0.867610 14 N 1 XX 0.020301 -0.154955 -0.000003 0.158221 0.091982 15 N 1 YY -0.114244 0.005407 -0.000001 -0.212685 -0.007219 16 N 1 ZZ 0.093941 0.149548 0.000004 0.054519 -0.084753 17 N 1 XY 0.092024 0.076106 -0.000010 -0.053900 0.211503 18 N 1 XZ -0.072168 0.083809 0.000003 0.140881 -0.040978 19 N 1 YZ -0.136066 0.057413 -0.000006 0.068406 0.139279 20 N 1 XXX -0.052805 0.030354 0.047476 -0.014486 -0.054293 21 N 1 YYY -0.051102 0.000908 -0.002060 -0.070439 -0.004118 22 N 1 ZZZ 0.028365 0.045699 -0.000127 0.013327 -0.020533 23 N 1 XXY 0.029701 0.043730 -0.036720 -0.023507 -0.017911 24 N 1 XXZ 0.001328 -0.033305 0.058122 0.004855 -0.035276 25 N 1 YYX 0.023041 -0.039843 -0.092037 -0.014854 -0.022941 26 N 1 YYZ -0.037235 -0.024601 -0.057930 0.026265 -0.012453 27 N 1 ZZX 0.046762 0.004608 0.028373 0.013136 -0.027102 28 N 1 ZZY 0.032848 -0.044683 0.039481 -0.016125 0.015314 29 N 1 XYZ -0.006073 -0.023205 0.022326 -0.011964 0.007924 30 H 2 S 0.004385 -0.000154 0.000000 -0.272872 -0.014035 31 H 2 S -0.054980 0.001931 0.000005 1.385547 0.071259 32 H 2 S -0.001222 0.000043 0.000002 0.044954 0.002313 33 H 2 X -0.377945 -0.033214 0.562461 -0.046794 -0.643702 34 H 2 Y 0.245642 -0.009094 0.005646 -0.221146 -0.017818 35 H 2 Z 0.584247 -0.050211 0.359269 0.149248 -0.401944 36 H 3 S -0.002060 0.003874 -0.000006 0.124286 0.243359 37 H 3 S 0.025821 -0.048578 0.000067 -0.631160 -1.235674 38 H 3 S 0.000573 -0.001080 0.000018 -0.020477 -0.040070 39 H 3 X 0.152018 -0.316206 -0.171321 0.089347 -0.254181 40 H 3 Y -0.093187 0.269540 0.535127 -0.608928 0.147712 41 H 3 Z -0.301087 0.503152 -0.360016 0.307048 -0.300387 42 H 4 S -0.002327 -0.003720 0.000006 0.148597 -0.229321 43 H 4 S 0.029165 0.046646 -0.000072 -0.754595 1.164375 44 H 4 S 0.000648 0.001037 -0.000021 -0.024478 0.037756 45 H 4 X 0.233034 0.311825 -0.391009 -0.267103 -0.406825 46 H 4 Y -0.111271 -0.262267 -0.540782 -0.593867 -0.216118 47 H 4 Z -0.297821 -0.476280 0.000835 0.063885 -0.096910 21 22 23 24 25 2.0762 2.1372 2.2529 2.2529 2.2923 A A A A A 1 N 1 S 0.006789 0.001899 0.000001 -0.000004 -0.044727 2 N 1 S 0.001366 0.061293 0.000002 -0.000006 -0.044320 3 N 1 X 0.068222 0.005242 0.047990 -0.004426 0.014583 4 N 1 Y -0.049492 -0.003802 0.007190 -0.051427 -0.010576 5 N 1 Z -0.106028 -0.008147 0.027523 0.021154 -0.022666 6 N 1 S -0.221693 0.691643 -0.000022 0.000105 1.035267 7 N 1 X 0.095803 0.021809 -0.439894 0.040591 0.032326 8 N 1 Y -0.069512 -0.015719 -0.065910 0.471396 -0.023482 9 N 1 Z -0.148897 -0.033866 -0.252273 -0.193932 -0.050247 10 N 1 S 0.008387 2.398677 0.000031 -0.000053 0.018119 11 N 1 X 0.288198 0.055604 -0.424886 0.039224 0.045345 12 N 1 Y -0.209062 -0.040251 -0.063671 0.455411 -0.033038 13 N 1 Z -0.447907 -0.086398 -0.243662 -0.187351 -0.070503 14 N 1 XX -0.073559 0.454637 -0.314086 0.423391 0.231825 15 N 1 YY -0.071309 0.560768 0.069278 -0.609643 0.153295 16 N 1 ZZ -0.080265 0.137344 0.244807 0.186301 0.466914 17 N 1 XY 0.003965 0.187774 -0.570739 -0.183603 -0.139099 18 N 1 XZ 0.008503 0.402272 0.096339 0.394381 -0.298050 19 N 1 YZ -0.006162 -0.291812 -0.395100 0.142692 0.216166 20 N 1 XXX 0.016250 0.125655 -0.331469 0.041922 0.086394 21 N 1 YYY 0.009629 -0.229529 -0.058722 0.422372 -0.160945 22 N 1 ZZZ -0.024366 -0.081398 -0.093363 -0.071690 -0.057870 23 N 1 XXY -0.045600 0.219959 -0.113311 0.154073 0.156953 24 N 1 XXZ -0.010122 -0.018786 -0.249790 -0.047058 -0.014217 25 N 1 YYX 0.022991 -0.045787 -0.173131 0.098703 -0.033732 26 N 1 YYZ -0.038489 0.086584 -0.073970 -0.201955 0.063449 27 N 1 ZZX 0.007518 -0.096134 -0.165119 -0.082700 -0.063910 28 N 1 ZZY -0.005279 0.068752 0.074779 0.118356 0.045644 29 N 1 XYZ -0.049492 0.182582 0.036631 0.082787 0.134600 30 H 2 S -0.015259 0.539147 0.095191 -0.729065 -0.210312 31 H 2 S 0.125473 -2.150904 -0.323259 2.475872 -0.231678 32 H 2 S -0.021427 0.249729 0.088707 -0.679442 -0.032094 33 H 2 X -0.343060 -0.168814 -0.234122 0.158873 -0.183332 34 H 2 Y 0.385960 -0.708001 -0.125762 0.946848 -0.615367 35 H 2 Z 0.531017 0.275430 -0.093996 -0.323993 0.296702 36 H 3 S -0.015258 0.539167 -0.678878 0.282025 -0.210447 37 H 3 S 0.125480 -2.151244 2.305668 -0.957948 -0.231231 38 H 3 S -0.021436 0.249766 -0.632754 0.262875 -0.032173 39 H 3 X -0.473251 0.620026 -0.808499 0.266135 0.527259 40 H 3 Y 0.205907 0.382781 -0.364419 0.369444 0.367431 41 H 3 Z 0.531282 0.273823 -0.335450 -0.007291 0.295164 42 H 4 S -0.015258 0.539158 0.583747 0.446869 -0.210432 43 H 4 S 0.125478 -2.151166 -1.982499 -1.517774 -0.231286 44 H 4 S -0.021434 0.249753 0.544067 0.416512 -0.032167 45 H 4 X -0.286005 -0.514491 -0.599252 -0.273540 -0.494676 46 H 4 Y 0.207788 0.371372 0.244178 0.443199 0.357180 47 H 4 Z 0.650883 -0.450831 -0.512162 -0.392520 -0.357595 26 27 28 29 30 2.7999 2.7999 2.8946 2.8946 3.5166 A A A A A 1 N 1 S 0.000000 0.000001 0.000000 0.000001 -0.091614 2 N 1 S 0.000000 0.000002 0.000000 0.000002 -0.222745 3 N 1 X 0.198807 0.081226 0.144008 0.049600 0.025602 4 N 1 Y -0.036174 0.228577 -0.016510 0.163292 -0.018532 5 N 1 Z 0.144803 -0.054428 0.100365 -0.044314 -0.039819 6 N 1 S 0.000007 0.000000 0.000004 -0.000005 1.663542 7 N 1 X 0.879242 0.359225 0.609712 0.209990 0.073049 8 N 1 Y -0.159964 1.010832 -0.069894 0.691322 -0.052833 9 N 1 Z 0.640398 -0.240694 0.424931 -0.187599 -0.113596 10 N 1 S 0.000004 -0.000066 0.000000 -0.000043 2.805358 11 N 1 X 1.004979 0.410606 0.743403 0.256039 0.038850 12 N 1 Y -0.182856 1.155454 -0.085226 0.842948 -0.028091 13 N 1 Z 0.731987 -0.275138 0.518109 -0.228746 -0.060382 14 N 1 XX -0.362880 -0.082174 0.682093 0.252813 0.101148 15 N 1 YY -0.034165 0.231642 0.059329 -0.580062 0.308535 16 N 1 ZZ 0.397050 -0.149489 -0.741420 0.327235 -0.518746 17 N 1 XY 0.297964 -0.193799 -0.300768 0.341761 0.366820 18 N 1 XZ 0.153891 0.259244 -0.341292 -0.312135 0.785981 19 N 1 YZ 0.107776 0.397254 -0.112194 -0.588189 -0.570184 20 N 1 XXX 0.210101 0.146520 0.057093 -0.045106 -0.069483 21 N 1 YYY -0.053713 0.328924 -0.004229 0.059609 0.083113 22 N 1 ZZZ 0.096724 -0.035988 -0.056924 0.024729 0.095270 23 N 1 XXY 0.107370 0.097158 -0.033140 0.086332 -0.039207 24 N 1 XXZ 0.157168 0.022888 0.143828 0.021455 0.041123 25 N 1 YYX 0.050871 0.078273 0.093847 0.093875 -0.006968 26 N 1 YYZ 0.055493 -0.103305 0.080291 -0.119842 0.006928 27 N 1 ZZX 0.137395 -0.082768 0.041553 0.039643 -0.012862 28 N 1 ZZY -0.120837 0.002023 0.014515 0.074044 0.009559 29 N 1 XYZ -0.073525 0.058403 0.009739 0.027857 -0.059512 30 H 2 S -0.021679 0.129351 -0.011197 0.101505 -0.396703 31 H 2 S -0.312775 1.866387 -0.136278 1.235601 -1.218209 32 H 2 S -0.019868 0.118545 -0.012550 0.113776 -0.140502 33 H 2 X -0.542898 -0.025642 -0.436521 0.357478 -0.170081 34 H 2 Y -0.238410 1.389831 -0.075972 0.652663 -0.955647 35 H 2 Z -0.319631 -0.178344 -0.180260 -0.665310 0.281251 36 H 3 S -0.101187 -0.083475 -0.082307 -0.060461 -0.396779 37 H 3 S -1.459935 -1.203999 -1.001899 -0.735770 -1.218311 38 H 3 S -0.092708 -0.076479 -0.092242 -0.067756 -0.140557 39 H 3 X 0.913038 0.966127 0.330646 0.392014 0.854728 40 H 3 Y 0.714959 -0.075996 0.697857 0.046534 0.461533 41 H 3 Z -0.127138 0.342966 0.365980 0.582297 0.279120 42 H 4 S 0.122866 -0.045924 0.093502 -0.041070 -0.396814 43 H 4 S 1.772697 -0.662245 1.138173 -0.499737 -1.218269 44 H 4 S 0.112577 -0.042077 0.104792 -0.046026 -0.140583 45 H 4 X 0.496926 -0.586211 0.620608 -0.572239 -0.619132 46 H 4 Y -0.634300 -0.317003 -0.680892 -0.115535 0.446716 47 H 4 Z 1.078302 -0.402019 0.173018 -0.075325 -0.662291 31 32 33 34 35 3.5535 3.5535 3.7207 4.0922 4.0922 A A A A A 1 N 1 S 0.000009 -0.000004 0.009810 -0.000001 0.000000 2 N 1 S 0.000022 -0.000010 0.025565 -0.000001 -0.000001 3 N 1 X 0.058467 0.318097 0.259602 -0.020132 -0.137442 4 N 1 Y 0.348056 0.017113 -0.188333 -0.149137 -0.012778 5 N 1 Z -0.124841 0.196682 -0.403468 0.056660 -0.082470 6 N 1 S -0.000138 0.000077 -0.176989 0.000036 0.000012 7 N 1 X 0.153487 0.835080 0.597708 -0.003093 -0.021090 8 N 1 Y 0.913710 0.044925 -0.433622 -0.022925 -0.001960 9 N 1 Z -0.327729 0.516335 -0.928944 0.008709 -0.012655 10 N 1 S -0.000272 0.000119 -0.262208 0.000012 0.000006 11 N 1 X 0.022315 0.121493 0.206936 -0.026947 -0.183955 12 N 1 Y 0.132858 0.006536 -0.150132 -0.199614 -0.017103 13 N 1 Z -0.047648 0.075117 -0.321616 0.075838 -0.110379 14 N 1 XX 0.549167 0.273347 0.002270 0.254076 0.135998 15 N 1 YY -0.710809 -0.015156 -0.014443 -0.333212 -0.019192 16 N 1 ZZ 0.161677 -0.258196 0.052203 0.079144 -0.116806 17 N 1 XY -0.203425 0.757953 -0.029556 -0.110335 0.355038 18 N 1 XZ 0.507387 -0.126162 -0.063307 0.242498 -0.049511 19 N 1 YZ 0.279130 0.497149 0.045935 0.125076 0.240196 20 N 1 XXX -0.164729 -0.770886 -0.632416 0.026234 0.772978 21 N 1 YYY -0.893276 -0.043253 0.435202 0.518725 0.046969 22 N 1 ZZZ 0.266567 -0.420221 1.115135 -0.617342 0.897668 23 N 1 XXY -0.364692 -0.091044 0.249717 0.409270 -0.411337 24 N 1 XXZ 0.112958 -0.303036 0.523044 -0.268902 -0.500520 25 N 1 YYX -0.110393 -0.338062 -0.300548 -0.321347 0.294652 26 N 1 YYZ 0.208564 -0.203151 0.467478 0.443445 0.247667 27 N 1 ZZX 0.013328 -0.358167 -0.450946 0.518426 0.254030 28 N 1 ZZY -0.330340 0.055980 0.327119 0.615418 0.495753 29 N 1 XYZ -0.052567 0.035752 -0.098359 -0.369999 0.202628 30 H 2 S 0.492527 0.019709 0.032777 0.026805 0.002051 31 H 2 S -0.327626 -0.013176 0.119736 0.827778 0.063353 32 H 2 S 0.355753 0.014244 0.008908 -0.316155 -0.024197 33 H 2 X 0.017467 0.439950 0.056572 0.101461 0.094114 34 H 2 Y 0.269673 0.015170 0.062566 0.683557 0.053182 35 H 2 Z -0.070315 0.277768 -0.089552 -0.184077 0.041066 36 H 3 S -0.229118 -0.436381 0.032778 -0.011635 -0.024256 37 H 3 S 0.152599 0.290261 0.119747 -0.359042 -0.748606 38 H 3 S -0.165513 -0.315229 0.008910 0.137123 0.285901 39 H 3 X -0.004341 0.279587 -0.041822 0.243363 0.568069 40 H 3 Y 0.424601 -0.089673 -0.073506 0.211424 0.251366 41 H 3 Z -0.221607 0.182481 -0.089352 0.027659 0.185143 42 H 4 S -0.263285 0.416621 0.032777 -0.015188 0.022199 43 H 4 S 0.175338 -0.277244 0.119746 -0.468776 0.685239 44 H 4 S -0.190192 0.300967 0.008909 0.179033 -0.261704 45 H 4 X 0.173653 0.296580 0.099692 -0.191335 0.385720 46 H 4 Y 0.417625 0.129165 -0.072085 0.242007 -0.207122 47 H 4 Z -0.106899 0.168027 0.001039 -0.275554 0.402565 36 37 38 39 40 4.2627 4.2627 4.4685 4.6935 4.8119 A A A A A 1 N 1 S 0.000000 0.000000 -0.000627 0.119687 0.000000 2 N 1 S 0.000002 0.000000 -0.003685 0.467756 0.000000 3 N 1 X -0.000698 -0.003761 0.047651 0.001908 0.000012 4 N 1 Y -0.004120 -0.000197 -0.034569 -0.001385 0.000000 5 N 1 Z 0.001477 -0.002328 -0.074058 -0.002966 0.000008 6 N 1 S -0.000003 0.000000 -0.008274 -1.049565 0.000000 7 N 1 X -0.000517 -0.002784 0.112934 0.011930 -0.000005 8 N 1 Y -0.003050 -0.000146 -0.081931 -0.008626 0.000001 9 N 1 Z 0.001095 -0.001724 -0.175519 -0.018533 -0.000003 10 N 1 S -0.000011 -0.000001 -0.089076 -0.702412 0.000000 11 N 1 X -0.020153 -0.108868 -0.114632 0.000536 -0.000016 12 N 1 Y -0.119176 -0.005712 0.083155 -0.000347 0.000002 13 N 1 Z 0.042662 -0.067381 0.178159 -0.000828 -0.000011 14 N 1 XX 0.100348 0.349017 -0.011889 1.216412 -0.000018 15 N 1 YY -0.312539 -0.013565 -0.006702 1.224637 0.000000 16 N 1 ZZ 0.212202 -0.335451 -0.027353 1.191891 0.000018 17 N 1 XY 0.168167 -0.073732 0.009150 0.014517 -0.000038 18 N 1 XZ -0.092923 -0.186993 0.019616 0.031088 0.000009 19 N 1 YZ -0.249491 -0.065352 -0.014218 -0.022562 -0.000024 20 N 1 XXX 0.704343 0.403196 -0.678794 -0.264920 -0.536742 21 N 1 YYY 0.645998 0.012864 0.586410 0.507436 0.023280 22 N 1 ZZZ -0.413754 0.660575 0.276216 0.143932 0.001481 23 N 1 XXY -0.409974 0.544003 0.042667 -0.507771 0.415220 24 N 1 XXZ -0.030894 -0.532814 -0.021079 0.022658 -0.657154 25 N 1 YYX -0.352979 -0.552185 -0.232268 0.113817 1.040731 26 N 1 YYZ 0.573583 -0.333877 0.364530 -0.211832 0.655058 27 N 1 ZZX -0.586125 0.042852 0.683535 0.239084 -0.320780 28 N 1 ZZY -0.422090 -0.559603 -0.496127 -0.171174 -0.446447 29 N 1 XYZ 0.044180 -0.291428 0.681030 -0.406080 -0.252457 30 H 2 S 0.041847 0.001624 -0.012784 0.303298 0.000000 31 H 2 S -0.079215 -0.003076 0.065139 -0.716529 0.000004 32 H 2 S -0.020206 -0.000784 -0.004201 0.257646 0.000000 33 H 2 X 0.246946 0.084037 0.226255 -0.069996 -0.421583 34 H 2 Y -0.144379 -0.004859 -0.124172 -0.395120 -0.004232 35 H 2 Z -0.390706 0.032383 -0.352268 0.115795 -0.269283 36 H 3 S -0.019513 -0.037045 -0.012784 0.303295 0.000032 37 H 3 S 0.036944 0.070146 0.065153 -0.716608 0.000066 38 H 3 S 0.009426 0.017886 -0.004201 0.257647 -0.000011 39 H 3 X -0.120236 -0.179645 0.188295 0.353498 0.128413 40 H 3 Y 0.152560 0.137731 -0.176666 0.190492 -0.401201 41 H 3 Z 0.139187 0.366458 -0.352197 0.114923 0.269901 42 H 4 S -0.022326 0.035421 -0.012784 0.303298 -0.000032 43 H 4 S 0.042271 -0.067070 0.065153 -0.716596 -0.000070 44 H 4 S 0.010784 -0.017102 -0.004201 0.257645 0.000011 45 H 4 X -0.097749 0.252096 0.242893 -0.255574 0.293119 46 H 4 Y 0.163140 -0.124662 -0.176115 0.184372 0.405430 47 H 4 Z 0.190206 -0.301987 -0.317316 -0.274113 -0.000650 41 42 43 44 45 5.5721 5.5722 6.3936 11.9621 12.1154 A A A A A 1 N 1 S -0.000006 0.000002 0.108979 0.000654 0.000000 2 N 1 S -0.000024 0.000009 0.453476 0.002231 0.000000 3 N 1 X -0.022508 0.224401 -0.006049 1.624573 -2.774044 4 N 1 Y -0.240936 0.031732 0.004373 -1.178571 -0.138074 5 N 1 Z 0.097982 0.129574 0.009397 -2.524867 -1.720450 6 N 1 S 0.000115 -0.000040 -1.059553 -0.000201 -0.000003 7 N 1 X 0.025302 -0.252312 0.011140 -5.378374 9.085686 8 N 1 Y 0.270835 -0.035678 -0.008007 3.901824 0.452226 9 N 1 Z -0.110143 -0.145690 -0.017291 8.358921 5.634904 10 N 1 S 0.000016 -0.000003 0.527145 0.021437 -0.000001 11 N 1 X 0.026956 -0.268699 0.007705 0.100782 -0.289151 12 N 1 Y 0.288520 -0.037999 -0.005589 -0.073114 -0.014392 13 N 1 Z -0.117332 -0.155152 -0.011970 -0.156632 -0.179330 14 N 1 XX 0.741627 -0.534460 1.646610 0.013605 -0.091555 15 N 1 YY -1.058183 0.111591 1.841186 0.015611 0.004042 16 N 1 ZZ 0.316375 0.422935 1.064831 0.007606 0.087508 17 N 1 XY -0.316290 -0.999967 0.344289 0.003550 -0.197232 18 N 1 XZ 0.688672 0.169353 0.737596 0.007605 0.044457 19 N 1 YZ 0.259813 -0.689454 -0.535049 -0.005518 -0.128067 20 N 1 XXX 0.156408 -1.271812 0.422800 2.932996 -5.211619 21 N 1 YYY 1.622142 -0.212808 -0.782575 -2.133585 -0.261062 22 N 1 ZZZ -0.264251 -0.349771 -0.260007 -4.542499 -3.170931 23 N 1 XXY 0.611315 -0.421206 0.759318 -0.940644 -0.166529 24 N 1 XXZ -0.175103 -0.980574 -0.054667 -2.028628 -1.542608 25 N 1 YYX 0.394352 -0.681480 -0.161601 1.307370 -2.343941 26 N 1 YYZ -0.793375 -0.299777 0.304074 -2.031455 -1.448635 27 N 1 ZZX -0.300278 -0.642248 -0.341621 1.291295 -2.346533 28 N 1 ZZY 0.465596 0.278248 0.244420 -0.936818 -0.064705 29 N 1 XYZ 0.317190 0.137246 0.621500 -0.005103 0.024351 30 H 2 S 1.472353 -0.180327 -1.088203 -0.011499 -0.010997 31 H 2 S 1.024254 -0.125442 -0.473299 -0.010844 -0.010439 32 H 2 S -0.021481 0.002632 -0.006840 -0.001094 -0.001199 33 H 2 X 0.251086 0.105293 -0.144593 -0.013986 0.048223 34 H 2 Y 1.305295 -0.158498 -0.756678 -0.003548 -0.011574 35 H 2 Z -0.377430 0.133123 0.238268 0.021952 0.035782 36 H 3 S -0.579986 1.365278 -1.088400 -0.011499 0.267593 37 H 3 S -0.403507 0.949756 -0.473401 -0.010844 0.254003 38 H 3 S 0.008463 -0.019927 -0.006825 -0.001094 0.029173 39 H 3 X 0.497356 -1.065518 0.673738 -0.000981 -0.255492 40 H 3 Y 0.130914 -0.636735 0.374931 0.014438 -0.164948 41 H 3 Z 0.231208 -0.323177 0.236582 0.021926 -0.071630 42 H 4 S -0.892297 -1.184977 -1.088356 -0.011499 -0.256590 43 H 4 S -0.620767 -0.824314 -0.473375 -0.010844 -0.243560 44 H 4 S 0.013021 0.017295 -0.006827 -0.001094 -0.027975 45 H 4 X -0.589294 -0.626501 -0.503179 -0.019685 -0.164675 46 H 4 Y 0.267350 0.570859 0.363096 0.014250 0.158008 47 H 4 Z -0.546574 -0.726158 -0.515156 0.009978 -0.194830 46 47 12.1154 41.1535 A A 1 N 1 S 0.000000 -2.229573 2 N 1 S -0.000001 2.655860 3 N 1 X -0.520572 0.001716 4 N 1 Y -3.038099 -0.001243 5 N 1 Z 1.083189 -0.002667 6 N 1 S -0.000010 -0.991670 7 N 1 X 1.705005 -0.003576 8 N 1 Y 9.950540 0.002598 9 N 1 Z -3.547718 0.005560 10 N 1 S -0.000011 -0.211519 11 N 1 X -0.054264 0.001294 12 N 1 Y -0.316689 -0.000938 13 N 1 Z 0.112911 -0.002011 14 N 1 XX -0.151705 0.715230 15 N 1 YY 0.206168 0.744220 16 N 1 ZZ -0.054488 0.628601 17 N 1 XY 0.043822 0.051269 18 N 1 XZ -0.129336 0.109834 19 N 1 YZ -0.060570 -0.079680 20 N 1 XXX -0.981911 0.046477 21 N 1 YYY -5.746723 -0.080272 22 N 1 ZZZ 1.996382 -0.033413 23 N 1 XXY -2.557675 0.072623 24 N 1 XXZ 0.890870 -0.008921 25 N 1 YYX -0.489553 -0.013523 26 N 1 YYZ 0.992446 0.026194 27 N 1 ZZX -0.385415 -0.031100 28 N 1 ZZY -2.526940 0.022229 29 N 1 XYZ -0.045617 0.060830 30 H 2 S -0.302620 -0.131514 31 H 2 S -0.287267 -0.171299 32 H 2 S -0.032999 0.064547 33 H 2 X -0.061637 -0.031703 34 H 2 Y -0.332439 -0.167567 35 H 2 Z 0.097687 0.052268 36 H 3 S 0.141801 -0.131527 37 H 3 S 0.134606 -0.171311 38 H 3 S 0.015460 0.064551 39 H 3 X -0.152780 0.149279 40 H 3 Y -0.033101 0.082715 41 H 3 Z -0.074498 0.051889 42 H 4 S 0.160848 -0.131524 43 H 4 S 0.152687 -0.171308 44 H 4 S 0.017537 0.064550 45 H 4 X 0.144616 -0.111006 46 H 4 Y -0.041817 0.080100 47 H 4 Z 0.122047 -0.114365 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.16 TOTAL CPU TIME = 2.5 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.5 SECONDS, CPU UTILIZATION IS 99.60% ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -101.3748889340 TWO ELECTRON ENERGY = 32.3170365400 NUCLEAR REPULSION ENERGY = 12.8626960741 ------------------ TOTAL ENERGY = -56.1951563199 ELECTRON-ELECTRON POTENTIAL ENERGY = 32.3170365400 NUCLEUS-ELECTRON POTENTIAL ENERGY = -157.9255235434 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 12.8626960741 ------------------ TOTAL POTENTIAL ENERGY = -112.7457909293 TOTAL KINETIC ENERGY = 56.5506346094 VIRIAL RATIO (V/T) = 1.9937139823 --------------------------------------- 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 1.999906 1.449789 1.195497 1.195503 1.948138 2 0.000031 0.183396 0.509689 0.026652 0.017287 3 0.000031 0.183409 0.234624 0.301704 0.017288 4 0.000031 0.183406 0.060190 0.476141 0.017287 5 0.000000 0.000000 0.000000 0.000000 0.000000 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 N 1 S 1.09387 1.03638 2 N 1 S 0.90037 0.91941 3 N 1 X 0.26529 0.25193 4 N 1 Y 0.25354 0.23987 5 N 1 Z 0.30040 0.28786 6 N 1 S 0.79234 0.40923 7 N 1 X 0.61068 0.35544 8 N 1 Y 0.59206 0.34511 9 N 1 Z 0.66631 0.38693 10 N 1 S 0.63322 0.30188 11 N 1 X 0.48041 0.40536 12 N 1 Y 0.41760 0.37005 13 N 1 Z 0.66810 0.51172 14 N 1 XX 0.01458 0.15442 15 N 1 YY 0.02060 0.16153 16 N 1 ZZ -0.00123 0.13463 17 N 1 XY 0.00593 0.01119 18 N 1 XZ 0.00428 0.00649 19 N 1 YZ 0.00359 0.00615 20 N 1 XXX 0.01542 0.21986 21 N 1 YYY 0.02006 0.22348 22 N 1 ZZZ 0.00325 0.22459 23 N 1 XXY 0.00511 0.10135 24 N 1 XXZ 0.00699 0.11880 25 N 1 YYX 0.00684 0.10589 26 N 1 YYZ 0.00833 0.11432 27 N 1 ZZX 0.00028 0.10289 28 N 1 ZZY -0.00039 0.09370 29 N 1 XYZ 0.00099 0.00174 30 H 2 S 0.28375 0.24569 31 H 2 S 0.37303 0.32996 32 H 2 S 0.04175 0.12612 33 H 2 X 0.00946 0.02332 34 H 2 Y 0.01534 0.04091 35 H 2 Z 0.01373 0.03796 36 H 3 S 0.28375 0.24039 37 H 3 S 0.37303 0.32892 38 H 3 S 0.04174 0.12619 39 H 3 X 0.01512 0.04050 40 H 3 Y 0.00969 0.02508 41 H 3 Z 0.01372 0.03773 42 H 4 S 0.28375 0.23620 43 H 4 S 0.37303 0.32808 44 H 4 S 0.04175 0.12624 45 H 4 X 0.01239 0.03362 46 H 4 Y 0.00958 0.02417 47 H 4 Z 0.01657 0.04672 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 6.5948134 2 0.3980056 0.3934127 3 0.3980070 -0.0271815 0.3934134 4 0.3980066 -0.0271815 -0.0271831 0.3934142 5 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 N 7.788833 -0.788833 7.602203 -0.602203 2 H 0.737055 0.262945 0.803969 0.196031 3 H 0.737056 0.262944 0.798799 0.201201 4 H 0.737056 0.262944 0.795029 0.204971 5 X 0.000000 0.000000 0.000000 0.000000 ------------------------------- 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 0.935 0.941 1 3 0.935 0.941 1 4 0.935 0.941 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 N 2.822 2.822 0.000 2 H 0.940 0.940 0.000 3 H 0.940 0.940 0.000 4 H 0.940 0.940 0.000 5 X 0.000 0.000 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.316274 1.653501 -0.511280 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.083678 -0.060698 -0.130053 0.166132 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 2.5 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.5 SECONDS, CPU UTILIZATION IS 99.60% ---- SURFACE MAPPING GEOMETRY ---- COORD 1= 0.350 COORD 2= 0.000 HAS ENERGY VALUE -56.195156 N 0.16469 0.87694 -0.26640 H 0.00210 -0.00410 0.00200 H 0.95080 1.30790 0.00000 H -0.41360 1.29420 -0.87150 0.75387 0.44960 -1.18213 ---------------------------------- ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z N 7.0 0.3588045516 1.6226527885 -0.5773838698 H 1.0 0.0039684246 -0.0077478765 0.0037794520 H 1.0 1.7967514691 2.4715725249 0.0000000000 H 1.0 -0.7815906685 2.4456832599 -1.6468962361 X 0.0 1.4246012675 0.8496200860 -2.2339078668 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 N 2 H 3 H 4 H 5 X 1 N 0.0000000 0.9349928 * 0.9349722 * 0.9349736 * 1.1197538 * 2 H 0.9349928 * 0.0000000 1.6190675 * 1.6190712 * 1.4741668 * 3 H 0.9349722 * 1.6190675 * 0.0000000 1.6190390 * 1.4740764 * 4 H 0.9349736 * 1.6190712 * 1.6190390 * 0.0000000 1.4740492 * 5 X 1.1197538 * 1.4741668 * 1.4740764 * 1.4740492 * 0.0000000 * ... LESS THAN 3.000 ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 2.5 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.5 SECONDS, CPU UTILIZATION IS 99.19% -------------------- 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 99271 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 = 34 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 214 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 776 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 2864 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC =13331 II,JST,KST,LST = 8 1 1 1 NREC = 2 INTLOC =11846 II,JST,KST,LST = 9 1 1 1 NREC = 3 INTLOC =11757 II,JST,KST,LST = 10 1 1 1 NREC = 4 INTLOC =13157 II,JST,KST,LST = 11 1 1 1 NREC = 8 INTLOC =12101 II,JST,KST,LST = 12 1 1 1 NREC = 10 INTLOC = 5447 II,JST,KST,LST = 13 1 1 1 NREC = 12 INTLOC = 792 II,JST,KST,LST = 14 1 1 1 NREC = 13 INTLOC =13247 II,JST,KST,LST = 15 1 1 1 NREC = 20 INTLOC = 4262 II,JST,KST,LST = 16 1 1 1 NREC = 22 INTLOC =11327 II,JST,KST,LST = 17 1 1 1 NREC = 25 INTLOC = 6102 II,JST,KST,LST = 18 1 1 1 NREC = 28 INTLOC = 3716 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 554761 37 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.12 TOTAL CPU TIME = 2.6 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.6 SECONDS, CPU UTILIZATION IS 99.61% -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 12.8660518402 MAXIT = 30 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T DENSITY MATRIX CONV= 1.00E-05 SOSCF WILL OPTIMIZE 210 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF STEP= 46961 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -56.1940811905 -56.1940811905 0.007750703 0.016777849 2 1 0 -56.1949352209 -0.0008540304 0.006861387 0.003364465 3 2 0 -56.1950068409 -0.0000716201 0.001935928 0.000543250 4 3 0 -56.1950101514 -0.0000033105 0.000906158 0.000266380 5 4 0 -56.1950106330 -0.0000004815 0.000070196 0.000049664 6 5 0 -56.1950106543 -0.0000000213 0.000031224 0.000015585 7 6 0 -56.1950106570 -0.0000000027 0.000009234 0.000004732 8 7 0 -56.1950106571 -0.0000000001 0.000000774 0.000000455 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.1 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -56.1950106571 AFTER 8 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -15.4888 -1.1490 -0.6716 -0.6716 -0.3895 A A A A A 1 N 1 S 0.557466 -0.110225 0.000000 0.000001 0.002037 2 N 1 S 0.467728 -0.180236 0.000000 0.000002 0.003544 3 N 1 X -0.000112 -0.001190 0.178420 0.054628 -0.135051 4 N 1 Y 0.000082 0.000867 -0.013300 0.200616 0.097975 5 N 1 Z 0.000175 0.001850 0.121009 -0.058495 0.209893 6 N 1 S 0.006694 0.473524 0.000000 -0.000005 -0.010035 7 N 1 X 0.000200 -0.002056 0.266097 0.081472 -0.199051 8 N 1 Y -0.000145 0.001498 -0.019835 0.299200 0.144404 9 N 1 Z -0.000311 0.003196 0.180473 -0.087240 0.309360 10 N 1 S 0.000631 0.340257 0.000000 -0.000010 -0.011566 11 N 1 X -0.000008 -0.000835 0.170867 0.052315 -0.257555 12 N 1 Y 0.000006 0.000607 -0.012737 0.192125 0.186847 13 N 1 Z 0.000012 0.001298 0.115886 -0.056020 0.400284 14 N 1 XX -0.000811 0.008408 0.005078 0.016465 0.000293 15 N 1 YY -0.000809 0.011770 0.001886 -0.019770 0.000183 16 N 1 ZZ -0.000815 -0.001641 -0.006964 0.003304 0.000623 17 N 1 XY 0.000003 0.005947 0.023009 -0.003844 -0.000195 18 N 1 XZ 0.000006 0.012740 -0.004846 0.014677 -0.000418 19 N 1 YZ -0.000004 -0.009242 0.013630 0.010568 0.000304 20 N 1 XXX -0.000021 0.002684 0.006654 0.001933 -0.006909 21 N 1 YYY -0.000093 -0.005712 -0.000694 0.010519 0.006110 22 N 1 ZZZ 0.000106 -0.001727 -0.001121 0.000541 0.003173 23 N 1 XXY 0.000210 0.006219 0.003437 0.004578 0.000168 24 N 1 XXZ 0.000058 -0.000417 0.010163 0.001495 0.000020 25 N 1 YYX -0.000089 -0.001572 0.004027 0.005583 -0.002261 26 N 1 YYZ 0.000151 0.002875 0.003365 -0.008033 0.003525 27 N 1 ZZX -0.000109 -0.002120 0.004774 -0.002747 0.006510 28 N 1 ZZY 0.000078 0.001510 -0.003827 0.001245 -0.004724 29 N 1 XYZ 0.000160 0.005715 -0.002198 0.003478 0.006195 30 H 2 S 0.000206 0.092394 0.013210 -0.175123 0.002453 31 H 2 S 0.000007 0.081783 0.016416 -0.217625 0.000576 32 H 2 S -0.000023 0.000967 0.005081 -0.067358 0.001289 33 H 2 X 0.000016 0.002837 0.010663 -0.002138 -0.011549 34 H 2 Y 0.000081 0.013409 0.001132 -0.013607 0.008270 35 H 2 Z -0.000026 -0.004653 0.006308 0.005298 0.017951 36 H 3 S 0.000206 0.092400 0.145057 0.099001 0.002453 37 H 3 S 0.000007 0.081786 0.180259 0.123027 0.000576 38 H 3 S -0.000023 0.000967 0.055792 0.038078 0.001288 39 H 3 X -0.000072 -0.011851 -0.008156 -0.009430 -0.011446 40 H 3 Y -0.000040 -0.006904 -0.011459 0.004243 0.008413 41 H 3 Z -0.000026 -0.004622 -0.000165 -0.008230 0.017951 42 H 4 S 0.000206 0.092399 -0.158267 0.076121 0.002453 43 H 4 S 0.000007 0.081786 -0.196674 0.094594 0.000576 44 H 4 S -0.000023 0.000967 -0.060873 0.029278 0.001288 45 H 4 X 0.000054 0.009274 -0.005405 0.010680 -0.011595 46 H 4 Y -0.000039 -0.006692 0.010544 0.006103 0.008411 47 H 4 Z 0.000055 0.008871 -0.008109 0.003883 0.017856 6 7 8 9 10 0.1698 0.2354 0.2354 0.5528 0.5528 A A A A A 1 N 1 S -0.043646 0.000000 0.000000 -0.000001 0.000004 2 N 1 S -0.083597 -0.000001 0.000000 -0.000002 0.000006 3 N 1 X -0.001444 0.014592 -0.086745 -0.045247 0.002205 4 N 1 Y 0.001044 0.094587 -0.006086 -0.008846 0.048007 5 N 1 Z 0.002243 -0.034763 -0.052973 -0.024984 -0.020990 6 N 1 S 0.106583 -0.000003 0.000000 0.000003 -0.000008 7 N 1 X -0.002146 0.018764 -0.111544 -0.120133 0.005853 8 N 1 Y 0.001553 0.121630 -0.007826 -0.023485 0.127449 9 N 1 Z 0.003335 -0.044701 -0.068117 -0.066335 -0.055725 10 N 1 S 1.528439 0.000029 -0.000003 0.000031 -0.000098 11 N 1 X -0.006621 0.103532 -0.615450 -1.686716 0.082187 12 N 1 Y 0.004791 0.671089 -0.043181 -0.329750 1.789484 13 N 1 Z 0.010289 -0.246639 -0.375842 -0.931359 -0.782426 14 N 1 XX -0.036408 -0.004628 0.002667 -0.010079 0.016754 15 N 1 YY -0.034386 0.006203 -0.000233 0.003436 -0.022253 16 N 1 ZZ -0.042450 -0.001579 -0.002433 0.006644 0.005497 17 N 1 XY 0.003576 0.001635 0.006224 -0.024378 -0.010775 18 N 1 XZ 0.007661 -0.004161 -0.001159 0.001158 0.017612 19 N 1 YZ -0.005558 -0.002036 0.004114 -0.018071 0.007959 20 N 1 XXX 0.003507 -0.005407 0.032351 -0.025434 0.000910 21 N 1 YYY -0.007532 -0.033232 0.002139 -0.006626 0.035904 22 N 1 ZZZ -0.002206 0.015180 0.023133 0.000091 0.000074 23 N 1 XXY 0.008254 -0.015380 -0.001565 -0.013581 0.013009 24 N 1 XXZ -0.000514 0.006720 0.003405 -0.031460 -0.004142 25 N 1 YYX -0.002104 0.000468 0.013497 -0.017856 0.013189 26 N 1 YYZ 0.003842 0.001176 0.008629 -0.005047 -0.026526 27 N 1 ZZX -0.002839 -0.005077 0.013627 -0.013915 -0.011200 28 N 1 ZZY 0.002022 -0.016934 0.003643 0.009588 0.008733 29 N 1 XYZ 0.007562 0.002468 0.001184 0.003753 0.011554 30 H 2 S -0.022751 0.001901 -0.000105 -0.012097 0.069165 31 H 2 S 0.010590 -0.168938 0.009329 -0.333058 1.904363 32 H 2 S -0.753805 1.984794 -0.109605 0.017078 -0.097630 33 H 2 X 0.000316 -0.005574 0.003896 -0.019834 0.022727 34 H 2 Y 0.001566 -0.026932 0.001523 -0.020555 0.116624 35 H 2 Z -0.000520 0.009586 0.001762 -0.002549 -0.043349 36 H 3 S -0.022749 -0.000857 0.001695 0.065941 -0.024098 37 H 3 S 0.010591 0.076393 -0.150980 1.815630 -0.663625 38 H 3 S -0.753779 -0.897493 1.773731 -0.093020 0.033987 39 H 3 X -0.001390 -0.009781 0.021749 -0.099719 0.031383 40 H 3 Y -0.000793 -0.009345 0.010919 -0.052839 0.035138 41 H 3 Z -0.000517 -0.002203 0.009434 -0.042867 0.005022 42 H 4 S -0.022749 -0.001039 -0.001591 -0.053850 -0.045047 43 H 4 S 0.010590 0.092552 0.141650 -1.482652 -1.240459 44 H 4 S -0.753781 -1.087334 -1.664123 0.075969 0.063540 45 H 4 X 0.001064 0.008172 0.017061 -0.070528 -0.044849 46 H 4 Y -0.000768 -0.010286 -0.009446 0.036235 0.049900 47 H 4 Z 0.001051 0.009730 0.014883 -0.059542 -0.049848 11 12 13 14 15 0.6212 0.8128 0.9759 0.9759 1.0490 A A A A A 1 N 1 S -0.037402 0.000121 -0.000003 0.000000 0.100337 2 N 1 S -0.059029 0.000397 -0.000005 0.000000 0.139299 3 N 1 X 0.000348 0.153132 -0.051735 -0.270072 0.000115 4 N 1 Y -0.000251 -0.111091 -0.296038 -0.012337 -0.000096 5 N 1 Z -0.000540 -0.237993 0.104898 -0.168014 -0.000179 6 N 1 S 0.157848 -0.001724 0.000043 0.000003 -1.365461 7 N 1 X -0.000406 0.279093 -0.095681 -0.499484 0.000047 8 N 1 Y 0.000315 -0.202472 -0.547505 -0.022816 -0.000047 9 N 1 Z 0.000634 -0.433759 0.194003 -0.310732 -0.000074 10 N 1 S 2.526751 0.014711 -0.000177 -0.000013 4.112899 11 N 1 X -0.032949 -0.602797 0.276326 1.442460 -0.013559 12 N 1 Y 0.024201 0.437304 1.581188 0.065891 0.009919 13 N 1 Z 0.051255 0.936851 -0.560280 0.897364 0.021081 14 N 1 XX 0.044294 0.000942 0.029690 0.014292 -0.176928 15 N 1 YY 0.050346 0.001381 -0.038160 -0.000524 -0.160394 16 N 1 ZZ 0.026180 -0.000369 0.008481 -0.013768 -0.226343 17 N 1 XY 0.010718 0.000775 -0.010793 0.041052 0.029243 18 N 1 XZ 0.022966 0.001662 0.027407 -0.006888 0.062651 19 N 1 YZ -0.016656 -0.001205 0.015444 0.026772 -0.045449 20 N 1 XXX 0.012217 0.093994 -0.026702 -0.138276 0.021281 21 N 1 YYY -0.025898 -0.067114 -0.145748 -0.006068 -0.047864 22 N 1 ZZZ -0.007569 -0.153970 0.060022 -0.096138 -0.011194 23 N 1 XXY 0.028138 -0.032527 -0.066174 0.004343 0.054151 24 N 1 XXZ -0.001709 -0.070318 0.027023 -0.022505 -0.001787 25 N 1 YYX -0.007084 0.042849 -0.003193 -0.058857 -0.014356 26 N 1 YYZ 0.012961 -0.066575 0.010342 -0.037348 0.026018 27 N 1 ZZX -0.010010 0.052041 -0.019126 -0.059168 -0.020124 28 N 1 ZZY 0.007137 -0.037754 -0.070996 -0.010068 0.014357 29 N 1 XYZ 0.025471 0.006616 0.007038 -0.003442 0.048260 30 H 2 S -0.070671 0.000580 -0.013228 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-0.025582 -0.008680 0.303349 0.000015 37 H 3 S 0.023050 0.046442 0.043853 -0.717960 0.000049 38 H 3 S 0.006402 0.012894 -0.002884 0.257781 -0.000006 39 H 3 X 0.103872 0.244011 -0.240509 0.338635 0.128585 40 H 3 Y -0.030250 -0.169446 0.147515 0.202264 -0.401672 41 H 3 Z -0.194269 -0.318408 0.333713 0.139486 0.270228 42 H 4 S -0.015807 0.023788 -0.008680 0.303348 -0.000019 43 H 4 S 0.028691 -0.043184 0.043852 -0.717952 -0.000058 44 H 4 S 0.007969 -0.011990 -0.002884 0.257781 0.000008 45 H 4 X 0.155630 -0.170547 -0.203763 -0.271781 0.293479 46 H 4 Y -0.051038 0.164902 0.147885 0.196131 0.405911 47 H 4 Z -0.218623 0.328905 0.357185 -0.250411 -0.000638 41 42 43 44 45 5.5747 5.5748 6.3951 11.9619 12.1156 A A A A A 1 N 1 S -0.000010 0.000001 0.108951 -0.000438 0.000000 2 N 1 S -0.000039 0.000003 0.453414 -0.001496 0.000000 3 N 1 X -0.044297 0.221060 0.004047 1.624553 -2.787751 4 N 1 Y -0.242806 0.008054 -0.002957 -1.178553 -0.224188 5 N 1 Z 0.084837 0.138477 -0.006292 -2.524835 -1.689074 6 N 1 S 0.000178 -0.000014 -1.057966 0.000122 -0.000002 7 N 1 X 0.050280 -0.251019 -0.007445 -5.378356 9.130081 8 N 1 Y 0.275608 -0.009146 0.005502 3.901797 0.734232 9 N 1 Z -0.096296 -0.157244 0.011580 8.358891 5.531835 10 N 1 S 0.000012 -0.000002 0.524469 -0.014343 -0.000002 11 N 1 X 0.053410 -0.266531 -0.005148 0.100670 -0.291065 12 N 1 Y 0.292763 -0.009710 0.003745 -0.073032 -0.023407 13 N 1 Z -0.102292 -0.166962 0.007999 -0.156459 -0.176354 14 N 1 XX 0.768546 -0.347814 1.647160 -0.009124 -0.072561 15 N 1 YY -0.975772 0.004774 1.842112 -0.010473 0.008539 16 N 1 ZZ 0.206926 0.343062 1.064079 -0.005095 0.064018 17 N 1 XY -0.279076 -1.071723 0.345025 -0.002384 -0.205026 18 N 1 XZ 0.714517 0.175943 0.739263 -0.005108 0.028015 19 N 1 YZ 0.418724 -0.694550 -0.536215 0.003705 -0.137630 20 N 1 XXX 0.225550 -1.223456 0.317401 2.927830 -5.233870 21 N 1 YYY 1.585046 -0.053144 -0.692071 -2.123540 -0.423671 22 N 1 ZZZ -0.202871 -0.330951 -0.189383 -4.539245 -3.107577 23 N 1 XXY 0.681300 -0.312211 0.767077 -0.950812 -0.232946 24 N 1 XXZ -0.078157 -1.024906 -0.040311 -2.027898 -1.521272 25 N 1 YYX 0.481686 -0.681802 -0.198161 1.309693 -2.362844 26 N 1 YYZ -0.796152 -0.402524 0.360955 -2.035773 -1.423399 27 N 1 ZZX -0.185663 -0.664277 -0.270485 1.295404 -2.356437 28 N 1 ZZY 0.473432 0.274664 0.192821 -0.939750 -0.142858 29 N 1 XYZ 0.294596 0.142603 0.696726 -0.013857 0.019791 30 H 2 S 1.484690 -0.035747 -1.089343 0.007717 -0.019613 31 H 2 S 1.034730 -0.024908 -0.471976 0.007257 -0.018644 32 H 2 S -0.021667 0.000522 -0.006848 0.000733 -0.002132 33 H 2 X 0.286695 0.129155 -0.158955 -0.010017 0.045910 34 H 2 Y 1.282564 -0.029512 -0.746029 0.016445 -0.020484 35 H 2 Z -0.461791 0.098023 0.260591 0.015424 0.039876 36 H 3 S -0.711337 1.303693 -1.089613 0.007717 0.272050 37 H 3 S -0.495790 0.908581 -0.472129 0.007258 0.258599 38 H 3 S 0.010382 -0.019036 -0.006829 0.000733 0.029570 39 H 3 X 0.577694 -0.972213 0.659203 -0.018735 -0.249657 40 H 3 Y 0.208303 -0.651947 0.385302 0.004392 -0.173856 41 H 3 Z 0.297270 -0.363009 0.258936 0.015444 -0.090231 42 H 4 S -0.773242 -1.267955 -1.089596 0.007717 -0.252431 43 H 4 S -0.538937 -0.883670 -0.472121 0.007257 -0.239951 44 H 4 S 0.011286 0.018514 -0.006831 0.000733 -0.027438 45 H 4 X -0.550873 -0.721648 -0.517509 -0.006199 -0.170569 46 H 4 Y 0.227633 0.624450 0.373481 0.004518 0.164239 47 H 4 Z -0.435922 -0.715182 -0.492677 0.023451 -0.176441 46 47 12.1157 41.1538 A A 1 N 1 S 0.000000 -2.229577 2 N 1 S -0.000001 2.655877 3 N 1 X -0.441695 -0.001150 4 N 1 Y -3.033026 0.000836 5 N 1 Z 1.131569 0.001787 6 N 1 S -0.000015 -0.991354 7 N 1 X 1.446585 0.002396 8 N 1 Y 9.933389 -0.001733 9 N 1 Z -3.705973 -0.003724 10 N 1 S -0.000010 -0.212039 11 N 1 X -0.046118 -0.000864 12 N 1 Y -0.316685 0.000628 13 N 1 Z 0.118150 0.001343 14 N 1 XX -0.145624 0.715364 15 N 1 YY 0.187864 0.744411 16 N 1 ZZ -0.042269 0.628553 17 N 1 XY 0.062666 0.051375 18 N 1 XZ -0.139628 0.110065 19 N 1 YZ -0.075927 -0.079845 20 N 1 XXX -0.826659 0.027628 21 N 1 YYY -5.730810 -0.065234 22 N 1 ZZZ 2.081895 -0.013185 23 N 1 XXY -2.556640 0.076165 24 N 1 XXZ 0.934431 -0.001551 25 N 1 YYX -0.425798 -0.020924 26 N 1 YYZ 1.038281 0.037703 27 N 1 ZZX -0.325422 -0.028021 28 N 1 ZZY -2.528968 0.019995 29 N 1 XYZ -0.045209 0.068148 30 H 2 S -0.302782 -0.131676 31 H 2 S -0.287827 -0.171172 32 H 2 S -0.032920 0.064590 33 H 2 X -0.074861 -0.035358 34 H 2 Y -0.324097 -0.164924 35 H 2 Z 0.115078 0.057950 36 H 3 S 0.134422 -0.131693 37 H 3 S 0.127779 -0.171188 38 H 3 S 0.014612 0.064595 39 H 3 X -0.140573 0.145634 40 H 3 Y -0.032140 0.085370 41 H 3 Z -0.080757 0.057573 42 H 4 S 0.168398 -0.131691 43 H 4 S 0.160076 -0.171187 44 H 4 S 0.018305 0.064595 45 H 4 X 0.156128 -0.114669 46 H 4 Y -0.051011 0.082756 47 H 4 Z 0.117616 -0.108694 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.16 TOTAL CPU TIME = 2.7 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.8 SECONDS, CPU UTILIZATION IS 99.64% ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -101.3810461963 TWO ELECTRON ENERGY = 32.3199836990 NUCLEAR REPULSION ENERGY = 12.8660518402 ------------------ TOTAL ENERGY = -56.1950106571 ELECTRON-ELECTRON POTENTIAL ENERGY = 32.3199836990 NUCLEUS-ELECTRON POTENTIAL ENERGY = -157.9330655243 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 12.8660518402 ------------------ TOTAL POTENTIAL ENERGY = -112.7470299852 TOTAL KINETIC ENERGY = 56.5520193281 VIRIAL RATIO (V/T) = 1.9936870747 --------------------------------------- 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 1.999906 1.449755 1.195813 1.195805 1.948219 2 0.000031 0.183405 0.009444 0.526695 0.017260 3 0.000031 0.183421 0.363389 0.172732 0.017261 4 0.000031 0.183419 0.431354 0.104768 0.017261 5 0.000000 0.000000 0.000000 0.000000 0.000000 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 N 1 S 1.09387 1.03637 2 N 1 S 0.90037 0.91940 3 N 1 X 0.26537 0.25200 4 N 1 Y 0.25362 0.23993 5 N 1 Z 0.30048 0.28792 6 N 1 S 0.79217 0.40907 7 N 1 X 0.61086 0.35539 8 N 1 Y 0.59224 0.34502 9 N 1 Z 0.66648 0.38684 10 N 1 S 0.63289 0.30168 11 N 1 X 0.48053 0.40528 12 N 1 Y 0.41769 0.36991 13 N 1 Z 0.66831 0.51171 14 N 1 XX 0.01401 0.15360 15 N 1 YY 0.01978 0.16040 16 N 1 ZZ -0.00180 0.13376 17 N 1 XY 0.00681 0.01264 18 N 1 XZ 0.00456 0.00696 19 N 1 YZ 0.00440 0.00748 20 N 1 XXX 0.01486 0.21795 21 N 1 YYY 0.01922 0.22065 22 N 1 ZZZ 0.00277 0.22286 23 N 1 XXY 0.00551 0.10332 24 N 1 XXZ 0.00713 0.11955 25 N 1 YYX 0.00723 0.10798 26 N 1 YYZ 0.00883 0.11639 27 N 1 ZZX 0.00033 0.10341 28 N 1 ZZY -0.00018 0.09534 29 N 1 XYZ 0.00114 0.00192 30 H 2 S 0.28380 0.24447 31 H 2 S 0.37282 0.32962 32 H 2 S 0.04168 0.12609 33 H 2 X 0.00955 0.02358 34 H 2 Y 0.01501 0.04039 35 H 2 Z 0.01397 0.03862 36 H 3 S 0.28381 0.23935 37 H 3 S 0.37282 0.32862 38 H 3 S 0.04168 0.12615 39 H 3 X 0.01472 0.04000 40 H 3 Y 0.00985 0.02530 41 H 3 Z 0.01396 0.03832 42 H 4 S 0.28381 0.23607 43 H 4 S 0.37282 0.32797 44 H 4 S 0.04168 0.12620 45 H 4 X 0.01269 0.03398 46 H 4 Y 0.00973 0.02442 47 H 4 Z 0.01611 0.04612 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 6.5953277 2 0.3980554 0.3930491 3 0.3980575 -0.0271348 0.3930466 4 0.3980574 -0.0271345 -0.0271358 0.3930463 5 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 N 7.789498 -0.789498 7.604716 -0.604716 2 H 0.736835 0.263165 0.802781 0.197219 3 H 0.736834 0.263166 0.797748 0.202252 4 H 0.736833 0.263167 0.794755 0.205245 5 X 0.000000 0.000000 0.000000 0.000000 ------------------------------- 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 0.935 0.941 1 3 0.935 0.941 1 4 0.935 0.941 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 N 2.822 2.822 0.000 2 H 0.940 0.940 0.000 3 H 0.940 0.940 0.000 4 H 0.940 0.940 0.000 5 X 0.000 0.000 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.355414 1.625112 -0.572114 0.00 (A.U.) DX DY DZ /D/ (DEBYE) -0.056115 0.040708 0.087215 0.111411 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 2.8 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.8 SECONDS, CPU UTILIZATION IS 99.64% ---- SURFACE MAPPING GEOMETRY ---- COORD 1= 0.400 COORD 2= 0.000 HAS ENERGY VALUE -56.195011 N 0.18987 0.85867 -0.30554 H 0.00210 -0.00410 0.00200 H 0.95080 1.30790 0.00000 H -0.41360 1.29420 -0.87150 0.75387 0.44960 -1.18213 ---------------------------------- ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z N 7.0 0.4063952232 1.5881348125 -0.6513520932 H 1.0 0.0039684246 -0.0077478765 0.0037794520 H 1.0 1.7967514691 2.4715725249 0.0000000000 H 1.0 -0.7815906685 2.4456832599 -1.6468962361 X 0.0 1.4246012675 0.8496200860 -2.2339078668 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 N 2 H 3 H 4 H 5 X 1 N 0.0000000 0.9374037 * 0.9373777 * 0.9373771 * 1.0697538 * 2 H 0.9374037 * 0.0000000 1.6190675 * 1.6190712 * 1.4741668 * 3 H 0.9373777 * 1.6190675 * 0.0000000 1.6190390 * 1.4740764 * 4 H 0.9373771 * 1.6190712 * 1.6190390 * 0.0000000 1.4740492 * 5 X 1.0697538 * 1.4741668 * 1.4740764 * 1.4740492 * 0.0000000 * ... LESS THAN 3.000 ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 2.8 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.8 SECONDS, CPU UTILIZATION IS 99.64% -------------------- 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 99271 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 = 34 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 214 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 776 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 2864 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC =13331 II,JST,KST,LST = 8 1 1 1 NREC = 2 INTLOC =11846 II,JST,KST,LST = 9 1 1 1 NREC = 3 INTLOC =11757 II,JST,KST,LST = 10 1 1 1 NREC = 4 INTLOC =13157 II,JST,KST,LST = 11 1 1 1 NREC = 8 INTLOC =12101 II,JST,KST,LST = 12 1 1 1 NREC = 10 INTLOC = 5447 II,JST,KST,LST = 13 1 1 1 NREC = 12 INTLOC = 792 II,JST,KST,LST = 14 1 1 1 NREC = 13 INTLOC =13247 II,JST,KST,LST = 15 1 1 1 NREC = 20 INTLOC = 4262 II,JST,KST,LST = 16 1 1 1 NREC = 22 INTLOC =11327 II,JST,KST,LST = 17 1 1 1 NREC = 25 INTLOC = 6102 II,JST,KST,LST = 18 1 1 1 NREC = 28 INTLOC = 3716 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 554761 37 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.09 TOTAL CPU TIME = 2.8 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.8 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 12.8355367159 MAXIT = 30 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T DENSITY MATRIX CONV= 1.00E-05 SOSCF WILL OPTIMIZE 210 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF STEP= 46961 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -56.1953811583 -56.1953811583 0.007682939 0.016504455 2 1 0 -56.1962353397 -0.0008541814 0.006591163 0.003293613 3 2 0 -56.1963066431 -0.0000713034 0.002080173 0.000603701 4 3 0 -56.1963104485 -0.0000038054 0.000785482 0.000300608 5 4 0 -56.1963110888 -0.0000006403 0.000081389 0.000056345 6 5 0 -56.1963111256 -0.0000000368 0.000036705 0.000020125 7 6 0 -56.1963111291 -0.0000000035 0.000004058 0.000003270 8 7 0 -56.1963111292 0.0000000000 0.000000999 0.000000463 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.1 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -56.1963111292 AFTER 8 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -15.4901 -1.1487 -0.6699 -0.6699 -0.3907 A A A A A 1 N 1 S 0.557473 -0.110097 0.000000 0.000001 0.007085 2 N 1 S 0.467737 -0.180033 0.000000 0.000002 0.012326 3 N 1 X -0.000390 -0.004123 0.176136 0.060952 -0.134799 4 N 1 Y 0.000283 0.002996 -0.020496 0.199781 0.097791 5 N 1 Z 0.000606 0.006408 0.122899 -0.054036 0.209501 6 N 1 S 0.006650 0.473223 0.000000 -0.000005 -0.034985 7 N 1 X 0.000696 -0.007115 0.262530 0.090848 -0.198640 8 N 1 Y -0.000505 0.005169 -0.030550 0.297771 0.144106 9 N 1 Z -0.001082 0.011059 0.183179 -0.080539 0.308721 10 N 1 S 0.000618 0.340436 0.000001 -0.000011 -0.040237 11 N 1 X -0.000027 -0.002899 0.168553 0.058328 -0.256860 12 N 1 Y 0.000020 0.002105 -0.019614 0.191183 0.186343 13 N 1 Z 0.000042 0.004506 0.117608 -0.051710 0.399205 14 N 1 XX -0.000800 0.008335 0.000902 0.015245 0.001007 15 N 1 YY -0.000800 0.011613 0.002272 -0.016580 0.000620 16 N 1 ZZ -0.000802 -0.001460 -0.003174 0.001335 0.002165 17 N 1 XY 0.000001 0.005797 0.024613 -0.004784 -0.000686 18 N 1 XZ 0.000002 0.012420 -0.003569 0.016068 -0.001468 19 N 1 YZ -0.000002 -0.009009 0.013769 0.014081 0.001066 20 N 1 XXX -0.000281 0.002024 0.006507 0.001881 -0.006758 21 N 1 YYY 0.000100 -0.005053 -0.001034 0.010177 0.005756 22 N 1 ZZZ 0.000495 -0.001571 -0.001206 0.000528 0.003185 23 N 1 XXY 0.000287 0.006092 0.002899 0.004809 0.000580 24 N 1 XXZ 0.000230 -0.000506 0.010060 0.001805 0.000065 25 N 1 YYX -0.000202 -0.001731 0.004017 0.005749 -0.002374 26 N 1 YYZ 0.000327 0.003117 0.003783 -0.007888 0.003727 27 N 1 ZZX -0.000206 -0.001308 0.004773 -0.002210 0.006251 28 N 1 ZZY 0.000149 0.000921 -0.003551 0.001411 -0.004537 29 N 1 XYZ 0.000169 0.006304 -0.002122 0.003282 0.006466 30 H 2 S 0.000206 0.092297 0.019482 -0.174271 0.008540 31 H 2 S 0.000011 0.081814 0.024410 -0.218356 0.002075 32 H 2 S -0.000023 0.001002 0.007599 -0.067979 0.004529 33 H 2 X 0.000015 0.003065 0.010945 -0.002117 -0.011568 34 H 2 Y 0.000082 0.013304 0.001620 -0.013526 0.008035 35 H 2 Z -0.000024 -0.005007 0.006154 0.006133 0.017985 36 H 3 S 0.000207 0.092303 0.141184 0.104007 0.008540 37 H 3 S 0.000011 0.081818 0.176893 0.130314 0.002074 38 H 3 S -0.000023 0.001002 0.055070 0.040569 0.004528 39 H 3 X -0.000074 -0.011681 -0.007660 -0.009670 -0.011229 40 H 3 Y -0.000040 -0.007088 -0.011988 0.003746 0.008504 41 H 3 Z -0.000024 -0.004976 -0.000290 -0.008675 0.017984 42 H 4 S 0.000207 0.092303 -0.160665 0.070263 0.008540 43 H 4 S 0.000011 0.081818 -0.201302 0.088035 0.002074 44 H 4 S -0.000023 0.001002 -0.062668 0.027406 0.004528 45 H 4 X 0.000054 0.009526 -0.006187 0.010782 -0.011717 46 H 4 Y -0.000039 -0.006875 0.010706 0.006487 0.008500 47 H 4 Z 0.000057 0.008569 -0.007890 0.003434 0.017673 6 7 8 9 10 0.1693 0.2353 0.2353 0.5519 0.5519 A A A A A 1 N 1 S -0.043571 0.000000 0.000000 0.000004 -0.000001 2 N 1 S -0.083423 -0.000001 0.000000 0.000006 -0.000002 3 N 1 X -0.005041 0.014159 -0.087204 0.026900 0.037499 4 N 1 Y 0.003653 0.094963 -0.006655 0.045970 -0.018968 5 N 1 Z 0.007835 -0.035217 -0.053003 -0.004151 0.032982 6 N 1 S 0.106590 -0.000004 0.000000 -0.000006 0.000001 7 N 1 X -0.007483 0.018237 -0.112321 0.069526 0.096928 8 N 1 Y 0.005424 0.122316 -0.008572 0.118808 -0.049022 9 N 1 Z 0.011630 -0.045361 -0.068269 -0.010724 0.085249 10 N 1 S 1.524369 0.000041 -0.000001 -0.000077 0.000013 11 N 1 X -0.023126 0.099850 -0.615006 0.971876 1.354917 12 N 1 Y 0.016760 0.669716 -0.046934 1.660818 -0.685279 13 N 1 Z 0.035943 -0.248366 -0.373805 -0.149921 1.191673 14 N 1 XX -0.036280 -0.004626 0.003063 0.015780 -0.004260 15 N 1 YY -0.034320 0.006447 -0.000288 -0.016104 0.007311 16 N 1 ZZ -0.042139 -0.001827 -0.002775 0.000322 -0.003051 17 N 1 XY 0.003467 0.001427 0.005994 0.002441 0.027415 18 N 1 XZ 0.007429 -0.003968 -0.001342 0.015945 -0.008491 19 N 1 YZ -0.005389 -0.001666 0.003949 0.019407 0.009921 20 N 1 XXX 0.002531 -0.005104 0.032126 0.012831 0.019835 21 N 1 YYY -0.006601 -0.032944 0.002312 0.031522 -0.012971 22 N 1 ZZZ -0.001813 0.015147 0.022797 0.000160 -0.001322 23 N 1 XXY 0.008151 -0.015345 -0.001516 0.017718 0.003364 24 N 1 XXZ -0.000545 0.006688 0.003448 0.013459 0.028198 25 N 1 YYX -0.002373 0.000480 0.013484 0.020699 0.007932 26 N 1 YYZ 0.004255 0.001321 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2 S 0.350736 0.027911 -0.018431 -0.318173 -0.009945 33 H 2 X 0.065716 0.426770 -0.008181 0.185131 0.052510 34 H 2 Y 0.262714 0.025199 -0.216344 0.633438 0.020269 35 H 2 Z -0.180471 0.254859 0.016208 -0.303014 0.020374 36 H 3 S -0.209047 -0.438882 -0.069013 -0.001356 -0.002518 37 H 3 S 0.106168 0.224022 -0.258719 -0.421127 -0.785065 38 H 3 S -0.151282 -0.317759 -0.018442 0.150472 0.280524 39 H 3 X -0.020772 0.253664 0.202927 0.244544 0.485980 40 H 3 Y 0.437564 -0.011531 0.075588 0.217121 0.310747 41 H 3 Z -0.174375 0.259326 0.015766 0.115806 0.279133 42 H 4 S -0.275805 0.400378 -0.069015 -0.001511 0.002430 43 H 4 S 0.140239 -0.204245 -0.258716 -0.469332 0.757236 44 H 4 S -0.199613 0.289869 -0.018443 0.167697 -0.270579 45 H 4 X 0.104641 0.362945 -0.100686 -0.239396 0.447887 46 H 4 Y 0.431098 0.086674 0.072538 0.230943 -0.287367 47 H 4 Z -0.076862 0.110298 -0.178163 -0.195179 0.314783 36 37 38 39 40 4.2949 4.2949 4.4508 4.6921 4.7997 A A A A A 1 N 1 S 0.000000 0.000000 -0.000699 0.119683 0.000000 2 N 1 S 0.000000 0.000001 -0.005718 0.467550 0.000000 3 N 1 X -0.000415 -0.003049 -0.047788 -0.004143 0.000004 4 N 1 Y -0.003305 -0.000318 0.034670 0.003003 -0.000002 5 N 1 Z 0.001277 -0.001815 0.074272 0.006439 0.000004 6 N 1 S 0.000002 -0.000002 -0.025238 -1.060109 0.000000 7 N 1 X -0.001126 -0.008251 -0.112013 -0.026686 -0.000004 8 N 1 Y -0.008935 -0.000860 0.081257 0.019401 0.000000 9 N 1 Z 0.003456 -0.004910 0.174086 0.041475 -0.000003 10 N 1 S -0.000020 -0.000004 -0.213135 -0.712989 0.000000 11 N 1 X -0.031364 -0.230858 0.117531 -0.001842 -0.000021 12 N 1 Y -0.249901 -0.024026 -0.085263 0.001368 0.000001 13 N 1 Z 0.096456 -0.137324 -0.182673 0.002872 -0.000014 14 N 1 XX 0.025806 -0.272881 -0.020875 1.214028 0.000013 15 N 1 YY 0.153981 0.017329 -0.009173 1.222193 -0.000009 16 N 1 ZZ -0.179784 0.255558 -0.055894 1.189613 -0.000004 17 N 1 XY -0.206826 0.206409 0.020755 0.014445 0.000003 18 N 1 XZ 0.177975 0.159149 0.044407 0.030958 0.000005 19 N 1 YZ 0.279910 0.171163 -0.032252 -0.022457 0.000009 20 N 1 XXX -0.651955 -0.337244 0.748907 -0.175261 -0.534175 21 N 1 YYY -0.705827 -0.050245 -0.736645 0.417288 0.023182 22 N 1 ZZZ 0.195122 -0.284147 -0.323958 0.143259 0.001485 23 N 1 XXY 0.434392 -0.723958 0.121806 -0.489442 0.413273 24 N 1 XXZ -0.074979 0.069453 0.008500 0.047870 -0.654031 25 N 1 YYX 0.073751 0.495284 0.190410 0.135048 1.035855 26 N 1 YYZ -0.187412 0.312613 -0.287973 -0.244388 0.651981 27 N 1 ZZX 0.801135 -0.041421 -0.735700 0.102866 -0.319249 28 N 1 ZZY 0.514139 0.791516 0.533161 -0.072389 -0.444341 29 N 1 XYZ -0.270984 0.373825 -0.526218 -0.508353 -0.251267 30 H 2 S 0.086659 0.007539 -0.026975 0.303127 0.000009 31 H 2 S -0.208181 -0.018111 0.147584 -0.706397 0.000013 32 H 2 S -0.030356 -0.002639 -0.008102 0.256610 -0.000003 33 H 2 X -0.246033 0.135627 -0.198381 -0.097814 -0.417536 34 H 2 Y 0.214283 0.020214 0.234524 -0.367454 -0.004182 35 H 2 Z 0.351927 0.130913 0.306900 0.158907 -0.266704 36 H 3 S -0.036799 -0.078807 -0.026966 0.303107 -0.000002 37 H 3 S 0.088413 0.189355 0.147595 -0.706495 0.000033 38 H 3 S 0.012893 0.027608 -0.008104 0.256622 -0.000002 39 H 3 X 0.073982 0.271135 -0.284464 0.318585 0.127220 40 H 3 Y 0.069361 -0.203336 0.115538 0.208350 -0.397345 41 H 3 Z -0.243910 -0.285691 0.307115 0.158066 0.267326 42 H 4 S -0.049856 0.071272 -0.026964 0.303104 -0.000007 43 H 4 S 0.119781 -0.171246 0.147586 -0.706490 -0.000045 44 H 4 S 0.017468 -0.024967 -0.008104 0.256625 0.000005 45 H 4 X 0.211927 -0.113220 -0.160703 -0.280300 0.290332 46 H 4 Y 0.034136 0.213670 0.116787 0.202334 0.401543 47 H 4 Z -0.230658 0.329381 0.386176 -0.224466 -0.000620 41 42 43 44 45 5.5516 5.5517 6.3820 11.9632 12.1131 A A A A A 1 N 1 S -0.000014 0.000001 0.109205 -0.001531 0.000000 2 N 1 S -0.000052 0.000003 0.454005 -0.005194 0.000000 3 N 1 X -0.053959 -0.219573 0.014104 1.624741 -2.804910 4 N 1 Y -0.243629 0.002446 -0.010257 -1.178686 -0.366645 5 N 1 Z 0.079007 -0.142421 -0.021920 -2.525127 -1.633619 6 N 1 S 0.000234 -0.000010 -1.072471 0.000823 -0.000002 7 N 1 X 0.055876 0.227515 -0.025504 -5.378562 9.190773 8 N 1 Y 0.252304 -0.002534 0.018624 3.901934 1.201378 9 N 1 Z -0.081812 0.147572 0.039632 8.359207 5.352833 10 N 1 S 0.000005 0.000003 0.548606 -0.050786 -0.000003 11 N 1 X 0.061033 0.248369 -0.018386 0.101705 -0.288525 12 N 1 Y 0.275583 -0.002769 0.013357 -0.073783 -0.037714 13 N 1 Z -0.089371 0.161101 0.028569 -0.158067 -0.168041 14 N 1 XX 0.748706 0.201697 1.642472 -0.031612 -0.054829 15 N 1 YY -0.877880 0.036154 1.833502 -0.036223 0.014875 16 N 1 ZZ 0.128776 -0.237830 1.070969 -0.017834 0.039949 17 N 1 XY -0.289419 1.119577 0.338132 -0.008153 -0.206232 18 N 1 XZ 0.746791 -0.147371 0.724592 -0.017469 0.008070 19 N 1 YZ 0.536961 0.698373 -0.525525 0.012671 -0.146917 20 N 1 XXX 0.220616 1.183009 0.209214 2.926309 -5.258514 21 N 1 YYY 1.522795 -0.013303 -0.593776 -2.116586 -0.691615 22 N 1 ZZZ -0.169088 0.303988 -0.116369 -4.539494 -3.000678 23 N 1 XXY 0.720083 0.224230 0.764853 -0.961322 -0.344999 24 N 1 XXZ -0.035920 1.039827 -0.025092 -2.028337 -1.474654 25 N 1 YYX 0.524761 0.697477 -0.231715 1.313312 -2.383333 26 N 1 YYZ -0.796556 0.462028 0.412463 -2.042092 -1.374983 27 N 1 ZZX -0.097262 0.659554 -0.197776 1.298392 -2.366752 28 N 1 ZZY 0.503501 -0.239179 0.140133 -0.941870 -0.270210 29 N 1 XYZ 0.273203 -0.124758 0.761087 -0.024083 0.013668 30 H 2 S 1.468973 -0.028107 -1.078345 0.026577 -0.033238 31 H 2 S 1.006449 -0.019263 -0.483610 0.025627 -0.031193 32 H 2 S -0.021305 0.000408 -0.006770 0.002564 -0.003715 33 H 2 X 0.322701 -0.133205 -0.174120 -0.005052 0.039200 34 H 2 Y 1.232843 -0.024866 -0.736549 0.035659 -0.034176 35 H 2 Z -0.529950 -0.070998 0.284189 0.007348 0.045735 36 H 3 S -0.758755 -1.258177 -1.078679 0.026580 0.273105 37 H 3 S -0.519883 -0.862023 -0.483807 0.025629 0.256296 38 H 3 S 0.011006 0.018261 -0.006749 0.002563 0.030510 39 H 3 X 0.585644 0.896169 0.645517 -0.035438 -0.241147 40 H 3 Y 0.256039 0.658570 0.396803 -0.006360 -0.179316 41 H 3 Z 0.341048 0.408058 0.282564 0.007414 -0.108920 42 H 4 S -0.710077 1.286278 -1.078688 0.026581 -0.239861 43 H 4 S -0.486538 0.881277 -0.483817 0.025629 -0.225097 44 H 4 S 0.010299 -0.018668 -0.006749 0.002563 -0.026796 45 H 4 X -0.529917 0.777152 -0.533367 0.008262 -0.169880 46 H 4 Y 0.219803 -0.650859 0.384973 -0.005921 0.164891 47 H 4 Z -0.365193 0.661905 -0.470442 0.035326 -0.153374 46 47 12.1131 41.1510 A A 1 N 1 S 0.000000 -2.229534 2 N 1 S -0.000001 2.655717 3 N 1 X -0.309914 -0.004004 4 N 1 Y -3.018527 0.002907 5 N 1 Z 1.209589 0.006223 6 N 1 S -0.000019 -0.994233 7 N 1 X 1.015492 0.008436 8 N 1 Y 9.890746 -0.006112 9 N 1 Z -3.963437 -0.013111 10 N 1 S -0.000009 -0.207336 11 N 1 X -0.031880 -0.003107 12 N 1 Y -0.310507 0.002255 13 N 1 Z 0.124427 0.004829 14 N 1 XX -0.136994 0.714138 15 N 1 YY 0.165913 0.742632 16 N 1 ZZ -0.028952 0.628969 17 N 1 XY 0.084264 0.050400 18 N 1 XZ -0.146358 0.107983 19 N 1 YZ -0.086281 -0.078332 20 N 1 XXX -0.572016 0.008518 21 N 1 YYY -5.691801 -0.049437 22 N 1 ZZZ 2.221878 0.007230 23 N 1 XXY -2.545342 0.078718 24 N 1 XXZ 1.004956 0.005878 25 N 1 YYX -0.314286 -0.028023 26 N 1 YYZ 1.104922 0.048674 27 N 1 ZZX -0.222614 -0.024745 28 N 1 ZZY -2.522484 0.017624 29 N 1 XYZ -0.042920 0.074429 30 H 2 S -0.296123 -0.130159 31 H 2 S -0.277912 -0.172278 32 H 2 S -0.033093 0.064191 33 H 2 X -0.086870 -0.039018 34 H 2 Y -0.308856 -0.162136 35 H 2 Z 0.128896 0.063636 36 H 3 S 0.119294 -0.130180 37 H 3 S 0.111952 -0.172299 38 H 3 S 0.013329 0.064199 39 H 3 X -0.121509 0.141850 40 H 3 Y -0.027810 0.087984 41 H 3 Z -0.081564 0.063261 42 H 4 S 0.176875 -0.130180 43 H 4 S 0.165990 -0.172299 44 H 4 S 0.019761 0.064199 45 H 4 X 0.167301 -0.118276 46 H 4 Y -0.063467 0.085372 47 H 4 Z 0.113010 -0.102893 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.10 TOTAL CPU TIME = 2.9 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.9 SECONDS, CPU UTILIZATION IS 99.66% ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -101.3250031452 TWO ELECTRON ENERGY = 32.2931553001 NUCLEAR REPULSION ENERGY = 12.8355367159 ------------------ TOTAL ENERGY = -56.1963111292 ELECTRON-ELECTRON POTENTIAL ENERGY = 32.2931553001 NUCLEUS-ELECTRON POTENTIAL ENERGY = -157.8644293028 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 12.8355367159 ------------------ TOTAL POTENTIAL ENERGY = -112.7357372868 TOTAL KINETIC ENERGY = 56.5394261576 VIRIAL RATIO (V/T) = 1.9939314024 --------------------------------------- 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 1.999904 1.450056 1.193045 1.193036 1.947473 2 0.000032 0.183302 0.013054 0.524935 0.017508 3 0.000032 0.183321 0.346769 0.191196 0.017509 4 0.000032 0.183321 0.447131 0.090833 0.017509 5 0.000000 0.000000 0.000000 0.000000 0.000000 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 N 1 S 1.09389 1.03646 2 N 1 S 0.90036 0.91948 3 N 1 X 0.26466 0.25129 4 N 1 Y 0.25293 0.23925 5 N 1 Z 0.29969 0.28714 6 N 1 S 0.79367 0.41069 7 N 1 X 0.60925 0.35459 8 N 1 Y 0.59059 0.34411 9 N 1 Z 0.66498 0.38613 10 N 1 S 0.63588 0.30363 11 N 1 X 0.47945 0.40525 12 N 1 Y 0.41687 0.37007 13 N 1 Z 0.66647 0.51095 14 N 1 XX 0.01337 0.15331 15 N 1 YY 0.01870 0.15953 16 N 1 ZZ -0.00205 0.13403 17 N 1 XY 0.00764 0.01404 18 N 1 XZ 0.00479 0.00742 19 N 1 YZ 0.00526 0.00891 20 N 1 XXX 0.01440 0.21597 21 N 1 YYY 0.01832 0.21740 22 N 1 ZZZ 0.00265 0.22131 23 N 1 XXY 0.00588 0.10501 24 N 1 XXZ 0.00716 0.11967 25 N 1 YYX 0.00758 0.10974 26 N 1 YYZ 0.00926 0.11816 27 N 1 ZZX 0.00043 0.10346 28 N 1 ZZY 0.00014 0.09683 29 N 1 XYZ 0.00127 0.00207 30 H 2 S 0.28331 0.24316 31 H 2 S 0.37469 0.33018 32 H 2 S 0.04229 0.12647 33 H 2 X 0.00967 0.02368 34 H 2 Y 0.01471 0.03960 35 H 2 Z 0.01416 0.03882 36 H 3 S 0.28332 0.23835 37 H 3 S 0.37468 0.32924 38 H 3 S 0.04228 0.12653 39 H 3 X 0.01433 0.03918 40 H 3 Y 0.01007 0.02538 41 H 3 Z 0.01415 0.03845 42 H 4 S 0.28332 0.23610 43 H 4 S 0.37468 0.32879 44 H 4 S 0.04228 0.12656 45 H 4 X 0.01302 0.03408 46 H 4 Y 0.00995 0.02456 47 H 4 Z 0.01557 0.04495 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 6.5907417 2 0.3975890 0.3963598 3 0.3975918 -0.0275590 0.3963543 4 0.3975919 -0.0275586 -0.0275595 0.3963529 5 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 N 7.783514 -0.783514 7.605914 -0.605914 2 H 0.738831 0.261169 0.801915 0.198085 3 H 0.738828 0.261172 0.797137 0.202863 4 H 0.738827 0.261173 0.795034 0.204966 5 X 0.000000 0.000000 0.000000 0.000000 ------------------------------- 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 0.937 0.941 1 3 0.937 0.941 1 4 0.937 0.941 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 N 2.823 2.823 0.000 2 H 0.940 0.940 0.000 3 H 0.940 0.940 0.000 4 H 0.940 0.940 0.000 5 X 0.000 0.000 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.394554 1.596724 -0.632947 0.00 (A.U.) DX DY DZ /D/ (DEBYE) -0.194575 0.141148 0.302410 0.386308 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 3.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 3.0 SECONDS, CPU UTILIZATION IS 99.66% ---- SURFACE MAPPING GEOMETRY ---- COORD 1= 0.450 COORD 2= 0.000 HAS ENERGY VALUE -56.196311 N 0.21506 0.84040 -0.34468 H 0.00210 -0.00410 0.00200 H 0.95080 1.30790 0.00000 H -0.41360 1.29420 -0.87150 0.75387 0.44960 -1.18213 ---------------------------------- ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z N 7.0 0.4539858949 1.5536168364 -0.7253203166 H 1.0 0.0039684246 -0.0077478765 0.0037794520 H 1.0 1.7967514691 2.4715725249 0.0000000000 H 1.0 -0.7815906685 2.4456832599 -1.6468962361 X 0.0 1.4246012675 0.8496200860 -2.2339078668 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 N 2 H 3 H 4 H 5 X 1 N 0.0000000 0.9424648 * 0.9424336 * 0.9424310 * 1.0197538 * 2 H 0.9424648 * 0.0000000 1.6190675 * 1.6190712 * 1.4741668 * 3 H 0.9424336 * 1.6190675 * 0.0000000 1.6190390 * 1.4740764 * 4 H 0.9424310 * 1.6190712 * 1.6190390 * 0.0000000 1.4740492 * 5 X 1.0197538 * 1.4741668 * 1.4740764 * 1.4740492 * 0.0000000 * ... LESS THAN 3.000 ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 3.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 3.0 SECONDS, CPU UTILIZATION IS 99.66% -------------------- 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 99271 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 = 34 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 214 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 776 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 2864 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC =13331 II,JST,KST,LST = 8 1 1 1 NREC = 2 INTLOC =11846 II,JST,KST,LST = 9 1 1 1 NREC = 3 INTLOC =11757 II,JST,KST,LST = 10 1 1 1 NREC = 4 INTLOC =13157 II,JST,KST,LST = 11 1 1 1 NREC = 8 INTLOC =12101 II,JST,KST,LST = 12 1 1 1 NREC = 10 INTLOC = 5447 II,JST,KST,LST = 13 1 1 1 NREC = 12 INTLOC = 792 II,JST,KST,LST = 14 1 1 1 NREC = 13 INTLOC =13247 II,JST,KST,LST = 15 1 1 1 NREC = 20 INTLOC = 4262 II,JST,KST,LST = 16 1 1 1 NREC = 22 INTLOC =11327 II,JST,KST,LST = 17 1 1 1 NREC = 25 INTLOC = 6102 II,JST,KST,LST = 18 1 1 1 NREC = 28 INTLOC = 3716 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 554761 37 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.08 TOTAL CPU TIME = 3.0 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 3.0 SECONDS, CPU UTILIZATION IS 99.67% -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 12.7719255761 MAXIT = 30 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T DENSITY MATRIX CONV= 1.00E-05 SOSCF WILL OPTIMIZE 210 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF STEP= 46961 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -56.1979211255 -56.1979211255 0.007576748 0.015987885 2 1 0 -56.1987710788 -0.0008499533 0.006078873 0.003255082 3 2 0 -56.1988422458 -0.0000711670 0.002141533 0.000758709 4 3 0 -56.1988476671 -0.0000054213 0.000578473 0.000367255 5 4 0 -56.1988484317 -0.0000007646 0.000194353 0.000079166 6 5 0 -56.1988484884 -0.0000000567 0.000029795 0.000019691 7 6 0 -56.1988484915 -0.0000000031 0.000009077 0.000004936 8 7 0 -56.1988484917 -0.0000000002 0.000001527 0.000000761 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.1 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -56.1988484917 AFTER 8 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -15.4928 -1.1482 -0.6663 -0.6663 -0.3933 A A A A A 1 N 1 S 0.557488 -0.109838 0.000000 0.000001 0.012041 2 N 1 S 0.467756 -0.179621 0.000000 0.000002 0.020945 3 N 1 X -0.000659 -0.006941 0.175205 0.062297 -0.134274 4 N 1 Y 0.000478 0.005041 -0.022138 0.199136 0.097410 5 N 1 Z 0.001025 0.010788 0.123066 -0.052868 0.208684 6 N 1 S 0.006561 0.472626 0.000000 -0.000005 -0.059729 7 N 1 X 0.001180 -0.011956 0.260826 0.092741 -0.197777 8 N 1 Y -0.000856 0.008682 -0.032957 0.296450 0.143479 9 N 1 Z -0.001833 0.018582 0.183206 -0.078704 0.307379 10 N 1 S 0.000590 0.340816 0.000001 -0.000012 -0.068401 11 N 1 X -0.000045 -0.004907 0.167506 0.059561 -0.255417 12 N 1 Y 0.000033 0.003562 -0.021165 0.190389 0.185295 13 N 1 Z 0.000070 0.007627 0.117658 -0.050546 0.396962 14 N 1 XX -0.000779 0.008183 -0.002698 0.013699 0.001668 15 N 1 YY -0.000780 0.011286 0.002044 -0.013360 0.000997 16 N 1 ZZ -0.000775 -0.001094 0.000654 -0.000340 0.003675 17 N 1 XY -0.000002 0.005489 0.025827 -0.006230 -0.001188 18 N 1 XZ -0.000005 0.011762 -0.001928 0.017400 -0.002544 19 N 1 YZ 0.000003 -0.008532 0.013983 0.016981 0.001846 20 N 1 XXX -0.000536 0.001363 0.006456 0.001658 -0.006643 21 N 1 YYY 0.000290 -0.004350 -0.001073 0.009813 0.005423 22 N 1 ZZZ 0.000876 -0.001377 -0.001096 0.000467 0.003328 23 N 1 XXY 0.000359 0.005886 0.002383 0.004924 0.001013 24 N 1 XXZ 0.000397 -0.000571 0.009795 0.001753 0.000182 25 N 1 YYX -0.000312 -0.001861 0.004157 0.005688 -0.002507 26 N 1 YYZ 0.000497 0.003307 0.003949 -0.007652 0.003959 27 N 1 ZZX -0.000300 -0.000540 0.004653 -0.001700 0.005882 28 N 1 ZZY 0.000217 0.000365 -0.003151 0.001772 -0.004271 29 N 1 XYZ 0.000174 0.006755 -0.001884 0.003058 0.006663 30 H 2 S 0.000207 0.092086 0.020892 -0.173539 0.014539 31 H 2 S 0.000020 0.081888 0.026612 -0.221056 0.003782 32 H 2 S -0.000023 0.001080 0.008386 -0.069665 0.007859 33 H 2 X 0.000014 0.003310 0.011357 -0.002483 -0.011542 34 H 2 Y 0.000084 0.013254 0.001752 -0.013627 0.007841 35 H 2 Z -0.000023 -0.005391 0.006222 0.006994 0.017947 36 H 3 S 0.000207 0.092094 0.139845 0.104861 0.014538 37 H 3 S 0.000020 0.081892 0.178130 0.133570 0.003779 38 H 3 S -0.000023 0.001079 0.056135 0.042093 0.007857 39 H 3 X -0.000076 -0.011558 -0.007480 -0.009790 -0.011037 40 H 3 Y -0.000040 -0.007307 -0.012625 0.003592 0.008540 41 H 3 Z -0.000023 -0.005360 -0.000717 -0.009323 0.017946 42 H 4 S 0.000207 0.092094 -0.160736 0.068676 0.014538 43 H 4 S 0.000020 0.081892 -0.204740 0.087478 0.003779 44 H 4 S -0.000023 0.001079 -0.064520 0.027567 0.007857 45 H 4 X 0.000053 0.009826 -0.006833 0.011221 -0.011764 46 H 4 Y -0.000039 -0.007092 0.011246 0.006676 0.008533 47 H 4 Z 0.000059 0.008298 -0.007581 0.003222 0.017482 6 7 8 9 10 0.1681 0.2350 0.2350 0.5499 0.5499 A A A A A 1 N 1 S -0.043414 -0.000001 0.000000 0.000004 -0.000001 2 N 1 S -0.083061 -0.000001 0.000000 0.000006 -0.000001 3 N 1 X -0.008643 0.014094 -0.088034 0.020653 0.043206 4 N 1 Y 0.006265 0.095818 -0.006927 0.050417 -0.011007 5 N 1 Z 0.013434 -0.035658 -0.053410 -0.010247 0.032938 6 N 1 S 0.106592 -0.000004 0.000000 -0.000005 -0.000001 7 N 1 X -0.012788 0.018217 -0.113778 0.050636 0.105946 8 N 1 Y 0.009271 0.123841 -0.008953 0.123607 -0.026986 9 N 1 Z 0.019876 -0.046086 -0.069029 -0.025118 0.080765 10 N 1 S 1.515791 0.000051 0.000002 -0.000050 -0.000011 11 N 1 X -0.039659 0.098177 -0.613244 0.700380 1.465409 12 N 1 Y 0.028750 0.667454 -0.048254 1.709724 -0.373270 13 N 1 Z 0.061641 -0.248386 -0.372055 -0.347442 1.117123 14 N 1 XX -0.036021 -0.004578 0.003406 0.012407 -0.005228 15 N 1 YY -0.034189 0.006617 -0.000318 -0.011691 0.003106 16 N 1 ZZ -0.041499 -0.002046 -0.003088 -0.000716 0.002121 17 N 1 XY 0.003242 0.001181 0.005703 -0.003997 0.026342 18 N 1 XZ 0.006945 -0.003728 -0.001523 0.017351 -0.003070 19 N 1 YZ -0.005038 -0.001293 0.003731 0.019024 0.011935 20 N 1 XXX 0.001569 -0.004912 0.031670 0.007160 0.019393 21 N 1 YYY -0.005637 -0.032484 0.002353 0.029492 -0.006382 22 N 1 ZZZ -0.001397 0.014914 0.022340 0.000842 -0.002741 23 N 1 XXY 0.007961 -0.015181 -0.001452 0.015746 0.005231 24 N 1 XXZ -0.000556 0.006586 0.003536 0.008072 0.028633 25 N 1 YYX -0.002605 0.000419 0.013364 0.018271 0.010989 26 N 1 YYZ 0.004603 0.001458 0.008517 -0.021432 0.014369 27 N 1 ZZX -0.000897 -0.004917 0.013413 -0.003225 0.014578 28 N 1 ZZY 0.000615 -0.016621 0.003745 0.004870 -0.009809 29 N 1 XYZ 0.008986 0.002373 0.001168 0.008393 -0.006400 30 H 2 S -0.022841 0.003548 -0.000224 0.069163 -0.015758 31 H 2 S 0.009544 -0.170693 0.010782 1.834487 -0.418002 32 H 2 S -0.749975 1.977815 -0.124926 -0.136267 0.031042 33 H 2 X 0.000167 -0.006615 0.003344 0.032389 0.009120 34 H 2 Y 0.001261 -0.025190 0.001620 0.100028 -0.022627 35 H 2 Z -0.000280 0.011159 0.001164 -0.044403 0.020657 36 H 3 S -0.022839 -0.001577 0.003179 -0.048220 -0.052014 37 H 3 S 0.009543 0.076015 -0.153227 -1.279105 -1.379698 38 H 3 S -0.749938 -0.880748 1.775358 0.094943 0.102400 39 H 3 X -0.001147 -0.008916 0.019975 0.056375 0.068017 40 H 3 Y -0.000555 -0.008889 0.011667 0.052216 0.033812 41 H 3 Z -0.000278 -0.003216 0.010690 0.024836 0.041936 42 H 4 S -0.022839 -0.001964 -0.002955 -0.020925 0.067771 43 H 4 S 0.009542 0.094690 0.142445 -0.555131 1.797675 44 H 4 S -0.749935 -1.097127 -1.650434 0.041199 -0.133416 45 H 4 X 0.000742 0.009036 0.017262 -0.013261 0.080847 46 H 4 Y -0.000536 -0.010082 -0.010095 0.032068 -0.051425 47 H 4 Z 0.000929 0.008491 0.012766 -0.017888 0.057842 11 12 13 14 15 0.6245 0.8132 0.9733 0.9733 1.0451 A A A A A 1 N 1 S -0.038115 0.000802 -0.000006 0.000001 0.099756 2 N 1 S -0.059852 0.002522 -0.000008 0.000001 0.138608 3 N 1 X 0.001803 0.153277 -0.067457 -0.266618 0.000457 4 N 1 Y -0.001309 -0.111195 -0.296293 0.005007 -0.000353 5 N 1 Z -0.002801 -0.238219 0.094899 -0.173887 -0.000706 6 N 1 S 0.153791 -0.011757 0.000081 -0.000011 -1.372456 7 N 1 X -0.002522 0.278966 -0.124650 -0.492672 0.000127 8 N 1 Y 0.001850 -0.202377 -0.547506 0.009253 -0.000116 9 N 1 Z 0.003922 -0.433562 0.175358 -0.321318 -0.000190 10 N 1 S 2.538848 0.098001 -0.000324 0.000043 4.159619 11 N 1 X -0.197765 -0.600691 0.361236 1.427664 -0.083629 12 N 1 Y 0.143752 0.435753 1.586611 -0.026813 0.060788 13 N 1 Z 0.307398 0.933580 -0.508192 0.931118 0.129962 14 N 1 XX 0.045142 0.005772 0.029243 0.006918 -0.176175 15 N 1 YY 0.050881 0.008398 -0.033787 0.001643 -0.160470 16 N 1 ZZ 0.027961 -0.002068 0.004565 -0.008563 -0.223127 17 N 1 XY 0.010162 0.004640 -0.011482 0.044341 0.027783 18 N 1 XZ 0.021783 0.009941 0.029601 -0.005569 0.059529 19 N 1 YZ -0.015794 -0.007212 0.021933 0.027456 -0.043181 20 N 1 XXX 0.007192 0.093877 -0.036128 -0.136685 0.002008 21 N 1 YYY -0.021932 -0.068088 -0.146904 0.002526 -0.032936 22 N 1 ZZZ -0.005224 -0.153062 0.054583 -0.100037 0.009116 23 N 1 XXY 0.029156 -0.030498 -0.064858 0.006647 0.058602 24 N 1 XXZ -0.001684 -0.069805 0.025509 -0.023584 0.005498 25 N 1 YYX -0.009079 0.042018 -0.006205 -0.057347 -0.022248 26 N 1 YYZ 0.016129 -0.065162 0.007588 -0.037052 0.038357 27 N 1 ZZX -0.005352 0.051005 -0.020906 -0.058034 -0.016527 28 N 1 ZZY 0.003754 -0.037010 -0.070048 -0.004425 0.011741 29 N 1 XYZ 0.031012 0.008174 0.006418 -0.003033 0.057178 30 H 2 S -0.068132 0.003398 -0.014844 0.000386 -0.016659 31 H 2 S -1.546743 0.029565 -0.130276 0.003380 -0.559252 32 H 2 S 0.239127 -0.069843 1.358917 -0.035330 -0.561564 33 H 2 X -0.028788 0.020093 0.039234 -0.058260 -0.065668 34 H 2 Y -0.091583 -0.043067 0.125732 -0.003846 -0.208914 35 H 2 Z 0.046510 -0.030779 -0.066679 -0.034827 0.106096 36 H 3 S -0.068143 0.003398 0.007755 0.012659 -0.016665 37 H 3 S -1.547089 0.029588 0.068207 0.111261 -0.559246 38 H 3 S 0.239047 -0.069835 -0.710013 -1.159214 -0.561731 39 H 3 X 0.078051 0.047150 0.070619 0.081929 0.177988 40 H 3 Y 0.056143 -0.005655 -0.005595 0.095131 0.128028 41 H 3 Z 0.046302 -0.030843 0.065407 0.036655 0.105595 42 H 4 S -0.068142 0.003398 0.007087 -0.013044 -0.016666 43 H 4 S -1.547059 0.029589 0.062335 -0.114671 -0.559237 44 H 4 S 0.239044 -0.069834 -0.648827 1.194531 -0.561753 45 H 4 X -0.075617 0.008243 -0.085238 0.073575 -0.172446 46 H 4 Y 0.054599 -0.006046 -0.012051 -0.093112 0.124511 47 H 4 Z -0.051851 -0.055695 -0.033358 0.061596 -0.118242 16 17 18 19 20 1.4381 1.4381 1.7750 1.8929 1.8929 A A A A A 1 N 1 S 0.000000 0.000000 0.000000 -0.000003 0.000000 2 N 1 S 0.000000 0.000000 0.000000 -0.000001 0.000000 3 N 1 X 0.000078 -0.010944 0.000001 -0.000452 -0.002677 4 N 1 Y 0.011502 -0.002616 0.000000 -0.002925 -0.000187 5 N 1 Z -0.005314 -0.005821 0.000001 0.001072 -0.001635 6 N 1 S 0.000009 -0.000003 0.000000 0.000067 0.000005 7 N 1 X 0.000151 -0.021647 0.000015 -0.008170 -0.048418 8 N 1 Y 0.022753 -0.005175 -0.000003 -0.052816 -0.003374 9 N 1 Z -0.010508 -0.011515 0.000011 0.019398 -0.029578 10 N 1 S 0.000007 0.000001 0.000000 0.000154 0.000007 11 N 1 X 0.001368 -0.188885 -0.000068 0.228211 1.353143 12 N 1 Y 0.198448 -0.045141 0.000024 1.475540 0.094280 13 N 1 Z -0.091764 -0.100462 -0.000055 -0.541911 0.826643 14 N 1 XX 0.035151 -0.182817 -0.000002 0.148744 0.054255 15 N 1 YY -0.168263 0.036880 -0.000001 -0.179719 -0.005934 16 N 1 ZZ 0.133120 0.145934 0.000004 0.031053 -0.048315 17 N 1 XY 0.072301 -0.004733 -0.000008 -0.073950 0.221088 18 N 1 XZ -0.009297 0.095564 0.000003 0.152273 -0.019865 19 N 1 YZ -0.103595 0.031857 -0.000004 0.096216 0.148452 20 N 1 XXX -0.038501 0.017096 0.043295 0.011861 -0.035499 21 N 1 YYY -0.033916 0.006567 -0.001879 -0.037570 -0.002915 22 N 1 ZZZ 0.010470 0.011802 -0.000117 0.002116 -0.003033 23 N 1 XXY 0.037928 0.040899 -0.033489 -0.035866 0.008344 24 N 1 XXZ -0.007390 -0.006963 0.053004 0.005861 -0.039746 25 N 1 YYX 0.001108 -0.036506 -0.083934 -0.019598 -0.039166 26 N 1 YYZ -0.017246 -0.020480 -0.052828 0.034886 -0.022649 27 N 1 ZZX 0.050697 -0.008253 0.025873 -0.014672 -0.022006 28 N 1 ZZY 0.030520 -0.054928 0.036005 -0.032395 -0.012014 29 N 1 XYZ -0.019789 -0.021361 0.020361 -0.003871 -0.005759 30 H 2 S -0.016736 0.003647 -0.000002 -0.279149 -0.015295 31 H 2 S 0.198047 -0.043159 0.000017 1.350545 0.073977 32 H 2 S 0.002588 -0.000564 0.000003 0.017530 0.000955 33 H 2 X -0.285465 0.245989 0.558310 0.097687 -0.615298 34 H 2 Y 0.337095 -0.071618 0.005599 -0.334823 -0.024577 35 H 2 Z 0.525910 0.002769 0.356614 -0.072967 -0.400427 36 H 3 S 0.005211 -0.016318 0.000000 0.126342 0.249410 37 H 3 S -0.061653 0.193108 0.000023 -0.611337 -1.206785 38 H 3 S -0.000802 0.002528 0.000014 -0.007931 -0.015684 39 H 3 X 0.182990 -0.393310 -0.170070 0.015473 -0.387372 40 H 3 Y -0.225920 0.145874 0.531196 -0.546044 0.227055 41 H 3 Z -0.046643 0.524106 -0.357393 0.397070 -0.094220 42 H 4 S 0.011528 0.012669 0.000002 0.152823 -0.234114 43 H 4 S -0.136421 -0.149942 -0.000039 -0.739500 1.132789 44 H 4 S -0.001782 -0.001965 -0.000016 -0.009607 0.014730 45 H 4 X 0.101388 0.296982 -0.388167 -0.330025 -0.282820 46 H 4 Y -0.268427 -0.038483 -0.536821 -0.520997 -0.292059 47 H 4 Z -0.406558 -0.447274 0.000838 0.190798 -0.290654 21 22 23 24 25 2.0225 2.1545 2.2619 2.2620 2.3566 A A A A A 1 N 1 S -0.019640 0.005373 0.000000 -0.000002 -0.041047 2 N 1 S -0.009368 0.064237 0.000002 -0.000011 -0.040970 3 N 1 X 0.056342 -0.005869 -0.053567 -0.014678 -0.045825 4 N 1 Y -0.040880 0.004252 0.002182 -0.059807 0.033234 5 N 1 Z -0.087563 0.009125 -0.035485 0.018478 0.071226 6 N 1 S 0.557689 0.551020 0.000006 0.000030 0.923610 7 N 1 X 0.057928 -0.058770 0.361540 0.099012 -0.108677 8 N 1 Y -0.042002 0.042817 -0.014733 0.403542 0.078829 9 N 1 Z -0.090031 0.091319 0.239504 -0.124651 0.168918 10 N 1 S -0.364626 2.500991 0.000059 -0.000284 0.469315 11 N 1 X 0.274145 -0.167760 0.344464 0.094355 -0.152797 12 N 1 Y -0.198962 0.121842 -0.014046 0.384530 0.110708 13 N 1 Z -0.426071 0.260724 0.228204 -0.118809 0.237488 14 N 1 XX 0.166000 0.425724 0.017944 0.390230 0.214619 15 N 1 YY 0.149525 0.532302 0.030079 -0.413687 0.141324 16 N 1 ZZ 0.215238 0.106728 -0.047997 0.023350 0.433813 17 N 1 XY -0.029146 0.188690 0.652802 -0.185392 -0.129696 18 N 1 XZ -0.062424 0.404450 -0.049429 0.442710 -0.277907 19 N 1 YZ 0.045295 -0.293289 0.393957 0.373851 0.201562 20 N 1 XXX 0.050286 0.025811 0.273330 0.031412 0.037808 21 N 1 YYY -0.091965 -0.138519 -0.011190 0.339999 -0.119987 22 N 1 ZZZ -0.035976 0.001851 0.056269 -0.029576 -0.004967 23 N 1 XXY 0.088203 0.217378 0.020092 0.190231 0.161981 24 N 1 XXZ -0.009685 0.005365 0.261827 -0.002740 0.005330 25 N 1 YYX -0.018390 -0.076583 0.186272 0.141099 -0.051210 26 N 1 YYZ 0.034833 0.133499 0.131682 -0.201756 0.090346 27 N 1 ZZX -0.034198 -0.049007 0.154989 0.010708 -0.056775 28 N 1 ZZY 0.024400 0.034649 -0.033929 0.144009 0.040486 29 N 1 XYZ 0.077196 0.223107 -0.016554 0.059038 0.147674 30 H 2 S 0.004801 0.563413 0.034485 -0.756016 -0.175338 31 H 2 S -0.113015 -2.168396 -0.107944 2.365858 -0.425165 32 H 2 S 0.043501 0.250494 0.031617 -0.693285 -0.033370 33 H 2 X -0.389826 -0.126240 0.226421 0.201257 -0.002633 34 H 2 Y 0.003569 -0.680620 -0.036705 0.856391 -0.773330 35 H 2 Z 0.610249 0.208332 0.164403 -0.304904 0.016277 36 H 3 S 0.004791 0.563518 0.637348 0.407664 -0.175420 37 H 3 S -0.112983 -2.169149 -1.994867 -1.275903 -0.424886 38 H 3 S 0.043533 0.250624 0.584555 0.373946 -0.033385 39 H 3 X -0.124620 0.607393 0.674434 0.346270 0.733526 40 H 3 Y 0.370337 0.333756 0.258627 0.431290 0.244789 41 H 3 Z 0.609677 0.206926 0.342449 0.040138 0.014669 42 H 4 S 0.004792 0.563539 -0.671779 0.347965 -0.175417 43 H 4 S -0.112987 -2.169224 2.102649 -1.089088 -0.424872 44 H 4 S 0.043535 0.250647 -0.616150 0.319189 -0.033381 45 H 4 X -0.506024 -0.447840 0.612516 -0.132941 -0.325132 46 H 4 Y 0.366509 0.323170 -0.283580 0.401793 0.234145 47 H 4 Z 0.366064 -0.467101 0.495677 -0.257161 -0.661544 26 27 28 29 30 2.6564 2.6564 2.9955 2.9955 3.4649 A A A A A 1 N 1 S 0.000000 0.000000 0.000001 0.000000 -0.085445 2 N 1 S 0.000000 0.000000 0.000002 0.000000 -0.203849 3 N 1 X 0.058026 0.175275 0.069310 0.157834 -0.080809 4 N 1 Y 0.198164 -0.017637 0.182669 -0.033780 0.058464 5 N 1 Z -0.055171 0.121009 -0.040663 0.117321 0.125670 6 N 1 S 0.000096 -0.000028 0.000039 -0.000021 1.509133 7 N 1 X 0.265869 0.803201 0.267378 0.608920 -0.236569 8 N 1 Y 0.907987 -0.080813 0.704654 -0.130309 0.171254 9 N 1 Z -0.252768 0.554522 -0.156853 0.452614 0.367883 10 N 1 S 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-0.058507 0.035265 0.123484 28 N 1 ZZY 0.172429 0.004526 -0.044806 -0.055498 -0.089196 29 N 1 XYZ 0.048724 0.007494 0.030871 -0.039708 -0.006683 30 H 2 S 0.059286 -0.005824 0.113706 -0.022100 -0.374894 31 H 2 S 1.792220 -0.175927 1.211765 -0.235486 -1.176825 32 H 2 S 0.028425 -0.002795 0.162854 -0.031651 -0.137606 33 H 2 X 0.485541 -0.476374 -0.089602 -0.468422 -0.264363 34 H 2 Y 1.013416 -0.103781 0.926321 -0.184895 -0.832991 35 H 2 Z -0.867980 -0.188626 -0.074858 -0.295780 0.427071 36 H 3 S -0.034744 -0.048507 -0.076011 -0.087431 -0.374626 37 H 3 S -1.048414 -1.464111 -0.809802 -0.931660 -1.177001 38 H 3 S -0.016634 -0.023226 -0.108835 -0.125197 -0.137398 39 H 3 X 0.573006 0.576907 0.697881 0.581371 0.708764 40 H 3 Y 0.149636 0.906271 -0.147484 0.522083 0.512595 41 H 3 Z 0.712676 0.526047 0.240365 -0.188887 0.425015 42 H 4 S -0.024657 0.054347 -0.037736 0.109540 -0.374538 43 H 4 S -0.743681 1.640056 -0.401913 1.167164 -1.177006 44 H 4 S -0.011807 0.026021 -0.054025 0.156848 -0.137331 45 H 4 X -0.730115 0.891701 -0.442116 0.265377 -0.690750 46 H 4 Y -0.041306 -0.902321 -0.341045 -0.418148 0.498535 47 H 4 Z -0.156934 0.347614 -0.263021 0.765897 -0.468939 31 32 33 34 35 3.5120 3.5120 3.7412 4.0771 4.0771 A A A A A 1 N 1 S -0.000046 0.000006 -0.031352 -0.000003 0.000000 2 N 1 S -0.000111 0.000015 -0.082396 -0.000008 0.000000 3 N 1 X 0.045606 0.319131 0.247141 -0.029466 -0.149159 4 N 1 Y 0.346001 0.030799 -0.179277 -0.163732 -0.005880 5 N 1 Z -0.132039 0.190946 -0.384104 0.057468 -0.093229 6 N 1 S 0.000829 -0.000101 0.550570 0.000103 -0.000005 7 N 1 X 0.125653 0.879365 0.553456 -0.010677 -0.053931 8 N 1 Y 0.953376 0.084861 -0.401451 -0.059278 -0.002131 9 N 1 Z -0.363815 0.526151 -0.860178 0.020812 -0.033706 10 N 1 S 0.001386 -0.000183 0.834546 0.000069 -0.000004 11 N 1 X 0.034238 0.239917 0.174392 -0.016415 -0.083070 12 N 1 Y 0.260082 0.023148 -0.126489 -0.091194 -0.003277 13 N 1 Z -0.099184 0.143541 -0.271035 0.032011 -0.051920 14 N 1 XX 0.557240 0.337594 -0.015163 0.202172 0.058614 15 N 1 YY -0.755781 -0.046965 0.034241 -0.236836 -0.000976 16 N 1 ZZ 0.198487 -0.290616 -0.162820 0.034657 -0.057638 17 N 1 XY -0.219574 0.756508 0.087372 -0.097232 0.306782 18 N 1 XZ 0.513248 -0.128063 0.187216 0.209822 -0.027697 19 N 1 YZ 0.237868 0.509631 -0.135802 0.144055 0.200755 20 N 1 XXX -0.018226 -0.645447 -0.624819 0.401211 0.978860 21 N 1 YYY -0.708908 -0.065263 0.440374 0.904307 0.026512 22 N 1 ZZZ 0.201751 -0.291017 1.098972 -0.712625 1.158500 23 N 1 XXY -0.394337 -0.005722 0.227069 0.224619 -0.104078 24 N 1 XXZ 0.116162 -0.331000 0.515297 -0.285399 -0.580338 25 N 1 YYX -0.126596 -0.394613 -0.289274 -0.391832 0.089492 26 N 1 YYZ 0.267554 -0.224822 0.448683 0.590443 0.082254 27 N 1 ZZX -0.074996 -0.320926 -0.441368 0.187357 0.287085 28 N 1 ZZY -0.369233 -0.059354 0.320229 0.417012 0.135119 29 N 1 XYZ -0.030385 -0.017813 -0.117575 -0.273795 0.050066 30 H 2 S 0.471051 0.037669 -0.096356 -0.029573 -0.000792 31 H 2 S -0.089027 -0.006987 -0.383840 0.966061 0.025903 32 H 2 S 0.344970 0.027572 -0.024851 -0.320616 -0.008596 33 H 2 X 0.107118 0.389767 -0.038605 0.195535 -0.002797 34 H 2 Y 0.316949 0.029234 -0.296495 0.636186 0.016978 35 H 2 Z -0.239388 0.224308 0.065098 -0.315654 -0.013598 36 H 3 S -0.203224 -0.426915 -0.096386 0.014068 0.025961 37 H 3 S 0.037501 0.080122 -0.383870 -0.460654 -0.849668 38 H 3 S -0.148722 -0.312609 -0.024870 0.152860 0.281965 39 H 3 X 0.007345 0.284281 0.269588 0.261274 0.476776 40 H 3 Y 0.426157 0.053583 0.129695 0.177062 0.342635 41 H 3 Z -0.124948 0.303268 0.064457 0.154368 0.273931 42 H 4 S -0.268425 0.389326 -0.096391 0.015438 -0.025167 43 H 4 S 0.049727 -0.072909 -0.383870 -0.505524 0.823773 44 H 4 S -0.196462 0.285068 -0.024872 0.167749 -0.273368 45 H 4 X 0.040095 0.407076 -0.173657 -0.276361 0.439655 46 H 4 Y 0.429147 0.021531 0.125245 0.189516 -0.323602 47 H 4 Z -0.083071 0.119298 -0.218660 -0.190663 0.310717 36 37 38 39 40 4.3532 4.3533 4.4123 4.6877 4.7720 A A A A A 1 N 1 S 0.000000 0.000000 -0.001095 0.119628 0.000000 2 N 1 S -0.000001 0.000002 0.001209 0.466905 0.000000 3 N 1 X 0.000768 0.005761 0.048381 -0.006142 0.000001 4 N 1 Y 0.006233 0.000606 -0.035099 0.004453 -0.000003 5 N 1 Z -0.002397 0.003419 -0.075194 0.009547 0.000002 6 N 1 S -0.000010 -0.000003 0.060474 -1.082971 0.000000 7 N 1 X -0.002190 -0.016119 0.110914 -0.041761 -0.000004 8 N 1 Y -0.017433 -0.001701 -0.080460 0.030341 0.000000 9 N 1 Z 0.006778 -0.009587 -0.172377 0.064899 -0.000003 10 N 1 S -0.000082 0.000003 0.379973 -0.731839 0.000000 11 N 1 X -0.045175 -0.335645 -0.124386 -0.005004 -0.000026 12 N 1 Y -0.363226 -0.035354 0.090184 0.003657 -0.000001 13 N 1 Z 0.140423 -0.199451 0.193364 0.007789 -0.000016 14 N 1 XX 0.032707 -0.234763 0.015802 1.207758 0.000021 15 N 1 YY 0.122667 0.014525 -0.002797 1.215246 -0.000012 16 N 1 ZZ -0.155388 0.220253 0.071406 1.185337 -0.000009 17 N 1 XY -0.186618 0.195021 -0.032995 0.013259 0.000022 18 N 1 XZ 0.165808 0.138438 -0.070537 0.028430 0.000007 19 N 1 YZ 0.250834 0.160207 0.051255 -0.020616 0.000027 20 N 1 XXX -0.635508 -0.368084 -0.765045 -0.143621 -0.528431 21 N 1 YYY -0.777971 -0.058663 0.784763 0.380231 0.022936 22 N 1 ZZZ 0.147530 -0.215685 0.345257 0.146873 0.001468 23 N 1 XXY 0.392328 -0.765817 -0.185393 -0.473091 0.408832 24 N 1 XXZ -0.083417 -0.081587 0.001343 0.059070 -0.646996 25 N 1 YYX -0.004093 0.432832 -0.170735 0.138676 1.024752 26 N 1 YYZ -0.057030 0.289189 0.252755 -0.249279 0.644989 27 N 1 ZZX 0.838242 -0.076660 0.735631 0.049606 -0.315812 28 N 1 ZZY 0.502464 0.830026 -0.532669 -0.033803 -0.439558 29 N 1 XYZ -0.325280 0.388450 0.447597 -0.536990 -0.248566 30 H 2 S 0.120497 0.010629 0.036927 0.303948 0.000013 31 H 2 S -0.387939 -0.034222 -0.238906 -0.686513 0.000015 32 H 2 S -0.019501 -0.001717 0.008781 0.254371 -0.000004 33 H 2 X -0.263167 0.205184 0.178221 -0.103317 -0.408314 34 H 2 Y 0.177832 0.017961 -0.276097 -0.348229 -0.004085 35 H 2 Z 0.365156 0.178068 -0.274709 0.167219 -0.260815 36 H 3 S -0.051050 -0.109651 0.036890 0.303922 -0.000017 37 H 3 S 0.164401 0.353112 -0.238849 -0.686620 0.000022 38 H 3 S 0.008261 0.017751 0.008785 0.254388 0.000002 39 H 3 X 0.040751 0.251936 0.317717 0.298621 0.124428 40 H 3 Y 0.121763 -0.251453 -0.083308 0.207580 -0.388570 41 H 3 Z -0.292086 -0.282492 -0.275118 0.166418 0.261429 42 H 4 S -0.069455 0.099033 0.036878 0.303916 0.000004 43 H 4 S 0.223666 -0.318914 -0.238804 -0.686619 -0.000037 44 H 4 S 0.011243 -0.016030 0.008786 0.254393 0.000002 45 H 4 X 0.269269 -0.108507 0.117249 -0.279477 0.283933 46 H 4 Y 0.077735 0.270200 -0.085354 0.201774 0.392681 47 H 4 Z -0.218811 0.311543 -0.403211 -0.202838 -0.000596 41 42 43 44 45 5.5056 5.5057 6.3532 11.9659 12.1078 A A A A A 1 N 1 S -0.000017 0.000002 0.109766 -0.002621 0.000000 2 N 1 S -0.000063 0.000008 0.455421 -0.008794 0.000000 3 N 1 X -0.059291 -0.219593 0.024025 1.625130 -2.819925 4 N 1 Y -0.244966 0.008032 -0.017458 -1.178962 -0.771467 5 N 1 Z 0.076204 -0.145043 -0.037336 -2.525728 -1.454318 6 N 1 S 0.000282 -0.000032 -1.103187 0.002814 -0.000004 7 N 1 X 0.049624 0.183971 -0.041705 -5.379063 9.248977 8 N 1 Y 0.205064 -0.006729 0.030392 3.902277 2.530316 9 N 1 Z -0.063776 0.121512 0.064800 8.359982 4.769966 10 N 1 S -0.000007 0.000005 0.597768 -0.089501 -0.000004 11 N 1 X 0.058132 0.215314 -0.033037 0.103992 -0.281629 12 N 1 Y 0.240187 -0.007879 0.023990 -0.075442 -0.077047 13 N 1 Z -0.074720 0.142218 0.051337 -0.161622 -0.145244 14 N 1 XX 0.710060 0.075231 1.633204 -0.053240 -0.048056 15 N 1 YY -0.774401 0.052232 1.816361 -0.060795 0.031442 16 N 1 ZZ 0.063864 -0.127404 1.085127 -0.030662 0.016605 17 N 1 XY -0.315041 1.150877 0.324225 -0.013359 -0.191705 18 N 1 XZ 0.775848 -0.106539 0.694893 -0.028627 -0.024668 19 N 1 YZ 0.632683 0.698653 -0.503935 0.020764 -0.161756 20 N 1 XXX 0.184307 1.143209 0.102975 2.928421 -5.273977 21 N 1 YYY 1.443285 -0.043823 -0.492528 -2.112963 -1.450962 22 N 1 ZZZ -0.147274 0.278781 -0.042212 -4.543268 -2.667468 23 N 1 XXY 0.746721 0.136856 0.753748 -0.971691 -0.676451 24 N 1 XXZ -0.018368 1.034449 -0.008447 -2.029973 -1.319158 25 N 1 YYX 0.545733 0.720113 -0.261194 1.318037 -2.403819 26 N 1 YYZ -0.788764 0.504010 0.456993 -2.050080 -1.214124 27 N 1 ZZX -0.011269 0.641596 -0.129165 1.300290 -2.371691 28 N 1 ZZY 0.546773 -0.183967 0.090466 -0.943201 -0.619115 29 N 1 XYZ 0.247256 -0.093483 0.810733 -0.035158 0.003831 30 H 2 S 1.436212 -0.060174 -1.055134 0.044197 -0.070337 31 H 2 S 0.947106 -0.039689 -0.508012 0.044921 -0.064270 32 H 2 S -0.020068 0.000842 -0.006392 0.004404 -0.008336 33 H 2 X 0.353280 -0.123185 -0.191017 0.000884 0.021342 34 H 2 Y 1.168272 -0.050038 -0.727127 0.053943 -0.071081 35 H 2 Z -0.581443 -0.044865 0.310499 -0.002233 0.063257 36 H 3 S -0.770132 -1.213794 -1.055517 0.044204 0.276258 37 H 3 S -0.507880 -0.800433 -0.508238 0.044925 0.252423 38 H 3 S 0.010761 0.016974 -0.006370 0.004402 0.032729 39 H 3 X 0.563109 0.825911 0.631335 -0.050957 -0.236139 40 H 3 Y 0.292080 0.652674 0.409970 -0.017745 -0.181928 41 H 3 Z 0.367249 0.449380 0.308898 -0.002123 -0.131213 42 H 4 S -0.665924 1.273950 -1.055550 0.044205 -0.205910 43 H 4 S -0.439168 0.840106 -0.508262 0.044926 -0.188144 44 H 4 S 0.009305 -0.017815 -0.006369 0.004402 -0.024393 45 H 4 X -0.508147 0.809517 -0.551496 0.023600 -0.149297 46 H 4 Y 0.226421 -0.657947 0.398111 -0.016997 0.153409 47 H 4 Z -0.310491 0.594328 -0.446631 0.045500 -0.119823 46 47 12.1078 41.1449 A A 1 N 1 S 0.000000 -2.229433 2 N 1 S -0.000002 2.655339 3 N 1 X 0.072503 -0.006812 4 N 1 Y -2.939971 0.004944 5 N 1 Z 1.418973 0.010587 6 N 1 S -0.000022 -1.000216 7 N 1 X -0.237793 0.014689 8 N 1 Y 9.642737 -0.010647 9 N 1 Z -4.654054 -0.022832 10 N 1 S -0.000007 -0.197731 11 N 1 X 0.007241 -0.005638 12 N 1 Y -0.293624 0.004091 13 N 1 Z 0.141717 0.008762 14 N 1 XX -0.124223 0.711456 15 N 1 YY 0.139710 0.738805 16 N 1 ZZ -0.015525 0.629700 17 N 1 XY 0.120929 0.048378 18 N 1 XZ -0.146722 0.103657 19 N 1 YZ -0.079279 -0.075190 20 N 1 XXX 0.150750 -0.010334 21 N 1 YYY -5.527713 -0.033358 22 N 1 ZZZ 2.602769 0.027560 23 N 1 XXY -2.476693 0.080305 24 N 1 XXZ 1.194002 0.013341 25 N 1 YYX 0.013249 -0.034663 26 N 1 YYZ 1.277532 0.058865 27 N 1 ZZX 0.089216 -0.021723 28 N 1 ZZY -2.462905 0.015441 29 N 1 XYZ -0.038884 0.079284 30 H 2 S -0.278333 -0.126906 31 H 2 S -0.254334 -0.174494 32 H 2 S -0.032988 0.063377 33 H 2 X -0.098022 -0.042708 34 H 2 Y -0.283115 -0.159028 35 H 2 Z 0.133766 0.069365 36 H 3 S 0.078266 -0.126931 37 H 3 S 0.071512 -0.174518 38 H 3 S 0.009275 0.063386 39 H 3 X -0.081058 0.137753 40 H 3 Y -0.007322 0.090527 41 H 3 Z -0.066924 0.068993 42 H 4 S 0.200119 -0.126932 43 H 4 S 0.182852 -0.174520 44 H 4 S 0.023710 0.063387 45 H 4 X 0.188450 -0.121791 46 H 4 Y -0.089140 0.087922 47 H 4 Z 0.116361 -0.096789 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.11 TOTAL CPU TIME = 3.1 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 3.1 SECONDS, CPU UTILIZATION IS 100.00% ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -101.2078566823 TWO ELECTRON ENERGY = 32.2370826145 NUCLEAR REPULSION ENERGY = 12.7719255761 ------------------ TOTAL ENERGY = -56.1988484917 ELECTRON-ELECTRON POTENTIAL ENERGY = 32.2370826145 NUCLEUS-ELECTRON POTENTIAL ENERGY = -157.7210712330 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 12.7719255761 ------------------ TOTAL POTENTIAL ENERGY = -112.7120630425 TOTAL KINETIC ENERGY = 56.5132145508 VIRIAL RATIO (V/T) = 1.9944373000 --------------------------------------- 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 1.999900 1.450673 1.187584 1.187574 1.945833 2 0.000033 0.183094 0.014301 0.527332 0.018055 3 0.000033 0.183116 0.344790 0.196816 0.018056 4 0.000033 0.183117 0.453325 0.088277 0.018056 5 0.000000 0.000000 0.000000 0.000000 0.000000 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 N 1 S 1.09393 1.03664 2 N 1 S 0.90034 0.91963 3 N 1 X 0.26317 0.24983 4 N 1 Y 0.25150 0.23784 5 N 1 Z 0.29804 0.28552 6 N 1 S 0.79684 0.41409 7 N 1 X 0.60591 0.35304 8 N 1 Y 0.58719 0.34239 9 N 1 Z 0.66185 0.38481 10 N 1 S 0.64201 0.30763 11 N 1 X 0.47740 0.40530 12 N 1 Y 0.41537 0.37057 13 N 1 Z 0.66277 0.50952 14 N 1 XX 0.01269 0.15357 15 N 1 YY 0.01741 0.15898 16 N 1 ZZ -0.00199 0.13542 17 N 1 XY 0.00839 0.01529 18 N 1 XZ 0.00498 0.00785 19 N 1 YZ 0.00612 0.01036 20 N 1 XXX 0.01406 0.21398 21 N 1 YYY 0.01738 0.21384 22 N 1 ZZZ 0.00289 0.21997 23 N 1 XXY 0.00624 0.10634 24 N 1 XXZ 0.00708 0.11919 25 N 1 YYX 0.00787 0.11111 26 N 1 YYZ 0.00959 0.11956 27 N 1 ZZX 0.00058 0.10307 28 N 1 ZZY 0.00057 0.09815 29 N 1 XYZ 0.00138 0.00221 30 H 2 S 0.28227 0.24180 31 H 2 S 0.37843 0.33162 32 H 2 S 0.04355 0.12727 33 H 2 X 0.00984 0.02362 34 H 2 Y 0.01442 0.03854 35 H 2 Z 0.01431 0.03859 36 H 3 S 0.28228 0.23741 37 H 3 S 0.37842 0.33074 38 H 3 S 0.04355 0.12733 39 H 3 X 0.01392 0.03804 40 H 3 Y 0.01035 0.02533 41 H 3 Z 0.01430 0.03817 42 H 4 S 0.28228 0.23623 43 H 4 S 0.37842 0.33051 44 H 4 S 0.04355 0.12734 45 H 4 X 0.01339 0.03396 46 H 4 Y 0.01023 0.02460 47 H 4 Z 0.01495 0.04322 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 6.5818859 2 0.3965572 0.4030888 3 0.3965606 -0.0284152 0.4030802 4 0.3965610 -0.0284147 -0.0284153 0.4030777 5 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 N 7.771565 -0.771565 7.605691 -0.605691 2 H 0.742816 0.257184 0.801436 0.198564 3 H 0.742810 0.257190 0.797017 0.202983 4 H 0.742809 0.257191 0.795856 0.204144 5 X 0.000000 0.000000 0.000000 0.000000 ------------------------------- 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 0.942 0.942 1 3 0.942 0.942 1 4 0.942 0.942 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 N 2.826 2.826 0.000 2 H 0.942 0.942 0.000 3 H 0.942 0.942 0.000 4 H 0.942 0.942 0.000 5 X 0.000 0.000 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.433693 1.568335 -0.693781 0.00 (A.U.) DX DY DZ /D/ (DEBYE) -0.328549 0.238334 0.510634 0.652299 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 3.1 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 3.1 SECONDS, CPU UTILIZATION IS 99.68% ---- SURFACE MAPPING GEOMETRY ---- COORD 1= 0.500 COORD 2= 0.000 HAS ENERGY VALUE -56.198848 N 0.24024 0.82214 -0.38382 H 0.00210 -0.00410 0.00200 H 0.95080 1.30790 0.00000 H -0.41360 1.29420 -0.87150 0.75387 0.44960 -1.18213 ---------------------------------- ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z N 7.0 0.5015765665 1.5190988604 -0.7992885400 H 1.0 0.0039684246 -0.0077478765 0.0037794520 H 1.0 1.7967514691 2.4715725249 0.0000000000 H 1.0 -0.7815906685 2.4456832599 -1.6468962361 X 0.0 1.4246012675 0.8496200860 -2.2339078668 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 N 2 H 3 H 4 H 5 X 1 N 0.0000000 0.9501337 * 0.9500974 * 0.9500929 * 0.9697538 * 2 H 0.9501337 * 0.0000000 1.6190675 * 1.6190712 * 1.4741668 * 3 H 0.9500974 * 1.6190675 * 0.0000000 1.6190390 * 1.4740764 * 4 H 0.9500929 * 1.6190712 * 1.6190390 * 0.0000000 1.4740492 * 5 X 0.9697538 * 1.4741668 * 1.4740764 * 1.4740492 * 0.0000000 * ... LESS THAN 3.000 ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 3.2 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 3.1 SECONDS, CPU UTILIZATION IS 100.00% -------------------- 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 99271 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 = 34 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 214 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 776 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 2864 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC =13331 II,JST,KST,LST = 8 1 1 1 NREC = 2 INTLOC =11846 II,JST,KST,LST = 9 1 1 1 NREC = 3 INTLOC =11757 II,JST,KST,LST = 10 1 1 1 NREC = 4 INTLOC =13157 II,JST,KST,LST = 11 1 1 1 NREC = 8 INTLOC =12101 II,JST,KST,LST = 12 1 1 1 NREC = 10 INTLOC = 5447 II,JST,KST,LST = 13 1 1 1 NREC = 12 INTLOC = 792 II,JST,KST,LST = 14 1 1 1 NREC = 13 INTLOC =13247 II,JST,KST,LST = 15 1 1 1 NREC = 20 INTLOC = 4262 II,JST,KST,LST = 16 1 1 1 NREC = 22 INTLOC =11327 II,JST,KST,LST = 17 1 1 1 NREC = 25 INTLOC = 6102 II,JST,KST,LST = 18 1 1 1 NREC = 28 INTLOC = 3715 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 554760 37 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.07 TOTAL CPU TIME = 3.2 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 3.2 SECONDS, CPU UTILIZATION IS 99.69% -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 12.6768000653 MAXIT = 30 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T DENSITY MATRIX CONV= 1.00E-05 SOSCF WILL OPTIMIZE 210 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF STEP= 46961 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -56.2012847981 -56.2012847981 0.007428089 0.015368875 2 1 0 -56.2021272948 -0.0008424967 0.005375188 0.003121840 3 2 0 -56.2021995777 -0.0000722829 0.002018225 0.000918090 4 3 0 -56.2022067805 -0.0000072028 0.000633291 0.000384847 5 4 0 -56.2022075425 -0.0000007620 0.000228072 0.000083907 6 5 0 -56.2022076061 -0.0000000636 0.000028076 0.000019258 7 6 0 -56.2022076090 -0.0000000030 0.000009504 0.000005151 8 7 0 -56.2022076092 -0.0000000002 0.000001614 0.000001005 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.1 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -56.2022076092 AFTER 8 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -15.4968 -1.1473 -0.6609 -0.6609 -0.3971 A A A A A 1 N 1 S 0.557511 -0.109466 0.000000 0.000001 0.016845 2 N 1 S 0.467784 -0.179036 0.000000 0.000002 0.029292 3 N 1 X -0.000915 -0.009572 0.174339 0.062840 -0.133490 4 N 1 Y 0.000664 0.006949 -0.022922 0.198361 0.096841 5 N 1 Z 0.001423 0.014876 0.122874 -0.052156 0.207467 6 N 1 S 0.006429 0.471818 0.000000 -0.000005 -0.084115 7 N 1 X 0.001644 -0.016442 0.259116 0.093397 -0.196468 8 N 1 Y -0.001192 0.011937 -0.034068 0.294818 0.142529 9 N 1 Z -0.002554 0.025553 0.182624 -0.077518 0.305346 10 N 1 S 0.000550 0.341401 0.000002 -0.000014 -0.095747 11 N 1 X -0.000061 -0.006823 0.166691 0.060085 -0.253262 12 N 1 Y 0.000044 0.004951 -0.021916 0.189665 0.183731 13 N 1 Z 0.000094 0.010603 0.117483 -0.049870 0.393613 14 N 1 XX -0.000747 0.007952 -0.006022 0.012043 0.002241 15 N 1 YY -0.000751 0.010802 0.001716 -0.010159 0.001275 16 N 1 ZZ -0.000736 -0.000570 0.004306 -0.001885 0.005129 17 N 1 XY -0.000007 0.005042 0.026689 -0.007619 -0.001709 18 N 1 XZ -0.000014 0.010805 -0.000295 0.018501 -0.003661 19 N 1 YZ 0.000010 -0.007837 0.014061 0.019502 0.002656 20 N 1 XXX -0.000780 0.000726 0.006452 0.001427 -0.006567 21 N 1 YYY 0.000474 -0.003635 -0.001064 0.009424 0.005121 22 N 1 ZZZ 0.001241 -0.001138 -0.000817 0.000341 0.003590 23 N 1 XXY 0.000426 0.005615 0.001802 0.005004 0.001452 24 N 1 XXZ 0.000558 -0.000599 0.009354 0.001583 0.000365 25 N 1 YYX -0.000416 -0.001957 0.004315 0.005502 -0.002655 26 N 1 YYZ 0.000658 0.003439 0.004048 -0.007264 0.004213 27 N 1 ZZX -0.000390 0.000138 0.004489 -0.001122 0.005421 28 N 1 ZZY 0.000282 -0.000126 -0.002670 0.002220 -0.003938 29 N 1 XYZ 0.000175 0.007043 -0.001575 0.002764 0.006783 30 H 2 S 0.000206 0.091752 0.021534 -0.172575 0.020385 31 H 2 S 0.000034 0.082021 0.028074 -0.224988 0.005846 32 H 2 S -0.000022 0.001205 0.009011 -0.072224 0.011325 33 H 2 X 0.000014 0.003582 0.011912 -0.003011 -0.011455 34 H 2 Y 0.000086 0.013259 0.001837 -0.013796 0.007726 35 H 2 Z -0.000023 -0.005816 0.006363 0.008056 0.017812 36 H 3 S 0.000206 0.091761 0.138689 0.104934 0.020384 37 H 3 S 0.000034 0.082025 0.180804 0.136800 0.005841 38 H 3 S -0.000022 0.001205 0.058037 0.043914 0.011322 39 H 3 X -0.000078 -0.011478 -0.007327 -0.009917 -0.010900 40 H 3 Y -0.000040 -0.007567 -0.013440 0.003491 0.008493 41 H 3 Z -0.000023 -0.005784 -0.001297 -0.010171 0.017811 42 H 4 S 0.000206 0.091761 -0.160222 0.067638 0.020384 43 H 4 S 0.000034 0.082025 -0.208874 0.088177 0.005841 44 H 4 S -0.000022 0.001205 -0.067047 0.028305 0.011322 45 H 4 X 0.000054 0.010180 -0.007591 0.011844 -0.011698 46 H 4 Y -0.000039 -0.007349 0.011998 0.006884 0.008485 47 H 4 Z 0.000061 0.008050 -0.007186 0.003015 0.017302 6 7 8 9 10 0.1664 0.2345 0.2345 0.5468 0.5468 A A A A A 1 N 1 S -0.043180 -0.000001 0.000000 0.000004 -0.000001 2 N 1 S -0.082522 -0.000002 0.000000 0.000006 -0.000001 3 N 1 X -0.012254 0.014606 -0.089204 0.019768 0.046380 4 N 1 Y 0.008884 0.097172 -0.006679 0.053528 -0.009295 5 N 1 Z 0.019046 -0.035960 -0.054279 -0.012269 0.034182 6 N 1 S 0.106562 -0.000004 0.000000 -0.000005 -0.000001 7 N 1 X -0.018042 0.018974 -0.115875 0.045128 0.105898 8 N 1 Y 0.013081 0.126227 -0.008676 0.122198 -0.021221 9 N 1 Z 0.028042 -0.046712 -0.070507 -0.028005 0.078044 10 N 1 S 1.502705 0.000061 0.000004 -0.000019 -0.000022 11 N 1 X -0.056215 0.099927 -0.610302 0.612397 1.437064 12 N 1 Y 0.040757 0.664800 -0.045693 1.658266 -0.287988 13 N 1 Z 0.087375 -0.246021 -0.371357 -0.380031 1.059073 14 N 1 XX -0.035653 -0.004509 0.003686 0.008513 -0.007829 15 N 1 YY -0.034010 0.006724 -0.000307 -0.006203 0.001522 16 N 1 ZZ -0.040564 -0.002224 -0.003379 -0.002309 0.006305 17 N 1 XY 0.002906 0.000896 0.005370 -0.006118 0.023347 18 N 1 XZ 0.006226 -0.003448 -0.001708 0.016313 0.000018 19 N 1 YZ -0.004517 -0.000936 0.003475 0.018713 0.010848 20 N 1 XXX 0.000659 -0.004910 0.030993 0.004179 0.016432 21 N 1 YYY -0.004679 -0.031879 0.002196 0.024838 -0.004237 22 N 1 ZZZ -0.000967 0.014447 0.021808 0.001527 -0.004298 23 N 1 XXY 0.007696 -0.014882 -0.001398 0.013905 0.004586 24 N 1 XXZ -0.000541 0.006408 0.003675 0.006541 0.026647 25 N 1 YYX -0.002791 0.000262 0.013132 0.016588 0.010837 26 N 1 YYZ 0.004873 0.001561 0.008358 -0.020555 0.012469 27 N 1 ZZX -0.000046 -0.004783 0.013146 -0.002913 0.012367 28 N 1 ZZY -0.000001 -0.016259 0.003532 0.004982 -0.007970 29 N 1 XYZ 0.009442 0.002239 0.001118 0.007892 -0.005064 30 H 2 S -0.022916 0.005261 -0.000314 0.070723 -0.012944 31 H 2 S 0.008586 -0.172040 0.010255 1.803164 -0.330051 32 H 2 S -0.746065 1.971994 -0.117540 -0.177249 0.032435 33 H 2 X -0.000005 -0.007104 0.002717 0.031778 0.010813 34 H 2 Y 0.001034 -0.023852 0.001445 0.089262 -0.016172 35 H 2 Z -0.000009 0.011797 0.000762 -0.044664 0.018798 36 H 3 S -0.022913 -0.002356 0.004707 -0.046564 -0.054772 37 H 3 S 0.008584 0.077146 -0.154131 -1.187290 -1.396565 38 H 3 S -0.746024 -0.884241 1.766629 0.116640 0.137174 39 H 3 X -0.000984 -0.008525 0.018592 0.046103 0.061923 40 H 3 Y -0.000320 -0.008392 0.011902 0.048360 0.032858 41 H 3 Z -0.000007 -0.003915 0.011097 0.022529 0.042668 42 H 4 S -0.022913 -0.002898 -0.004393 -0.024143 0.067715 43 H 4 S 0.008584 0.094908 0.143877 -0.615650 1.726605 44 H 4 S -0.746019 -1.087826 -1.649094 0.060476 -0.169583 45 H 4 X 0.000425 0.009349 0.017063 -0.014787 0.075333 46 H 4 Y -0.000306 -0.009546 -0.010475 0.033227 -0.046358 47 H 4 Z 0.000893 0.007583 0.011490 -0.017019 0.047656 11 12 13 14 15 0.6281 0.8134 0.9705 0.9705 1.0414 A A A A A 1 N 1 S -0.038919 0.001243 -0.000006 0.000001 0.099132 2 N 1 S -0.060835 0.003775 -0.000009 0.000002 0.137787 3 N 1 X 0.002155 0.153424 -0.071705 -0.265497 0.000293 4 N 1 Y -0.001566 -0.111300 -0.296165 0.009741 -0.000236 5 N 1 Z -0.003347 -0.238448 0.092103 -0.175375 -0.000447 6 N 1 S 0.150168 -0.018984 0.000097 -0.000018 -1.380624 7 N 1 X -0.003632 0.278825 -0.132461 -0.490453 0.000000 8 N 1 Y 0.002654 -0.202272 -0.547105 0.017995 -0.000027 9 N 1 Z 0.005647 -0.433344 0.170142 -0.323970 0.000010 10 N 1 S 2.546647 0.153883 -0.000387 0.000071 4.208893 11 N 1 X -0.280289 -0.599590 0.384857 1.424851 -0.122118 12 N 1 Y 0.203603 0.434940 1.589483 -0.052277 0.088725 13 N 1 Z 0.435646 0.931873 -0.494345 0.941198 0.189770 14 N 1 XX 0.045863 0.008321 0.028628 0.003519 -0.175916 15 N 1 YY 0.051210 0.012023 -0.031455 0.002109 -0.161151 16 N 1 ZZ 0.029853 -0.002734 0.002852 -0.005633 -0.220066 17 N 1 XY 0.009468 0.006543 -0.012363 0.045925 0.026123 18 N 1 XZ 0.020299 0.014017 0.030885 -0.004536 0.055977 19 N 1 YZ -0.014716 -0.010170 0.024945 0.027887 -0.040602 20 N 1 XXX 0.004501 0.093281 -0.039299 -0.136163 -0.007786 21 N 1 YYY -0.020042 -0.068408 -0.147645 0.004927 -0.025608 22 N 1 ZZZ -0.003731 -0.151766 0.053062 -0.101073 0.019655 23 N 1 XXY 0.030141 -0.028887 -0.064074 0.006405 0.061352 24 N 1 XXZ -0.001527 -0.069177 0.024940 -0.023907 0.009332 25 N 1 YYX -0.010319 0.041197 -0.006943 -0.056363 -0.026449 26 N 1 YYZ 0.018118 -0.063798 0.006832 -0.036569 0.044951 27 N 1 ZZX -0.003172 0.050226 -0.020494 -0.057802 -0.014992 28 N 1 ZZY 0.002168 -0.036450 -0.068959 -0.002124 0.010622 29 N 1 XYZ 0.034235 0.009453 0.005963 -0.002465 0.062044 30 H 2 S -0.065586 0.004739 -0.016416 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0.000010 19 N 1 YZ 0.064810 -0.202918 0.110047 -0.015375 0.000042 20 N 1 XXX -0.772559 0.645753 -0.399646 -0.123949 -0.520321 21 N 1 YYY 0.817631 0.872712 -0.027638 0.354533 0.022582 22 N 1 ZZZ 0.366307 -0.120669 -0.195744 0.154487 0.001442 23 N 1 XXY -0.233639 -0.301423 -0.809090 -0.457908 0.402540 24 N 1 XXZ 0.013289 0.090501 -0.197389 0.069373 -0.637055 25 N 1 YYX -0.154476 0.045400 0.369088 0.138961 1.009038 26 N 1 YYZ 0.223987 -0.057861 0.257280 -0.249025 0.635096 27 N 1 ZZX 0.722063 -0.851720 -0.161003 0.009562 -0.310955 28 N 1 ZZY -0.523032 -0.510617 0.828023 -0.004800 -0.432785 29 N 1 XYZ 0.376670 0.343288 0.413514 -0.554929 -0.244741 30 H 2 S 0.038365 -0.130694 0.005400 0.306802 0.000016 31 H 2 S -0.320117 0.552361 -0.022805 -0.661454 0.000012 32 H 2 S 0.005658 -0.003506 0.000148 0.251082 -0.000004 33 H 2 X 0.155314 0.275630 0.260341 -0.102847 -0.395103 34 H 2 Y -0.309470 -0.123156 0.007846 -0.328650 -0.003950 35 H 2 Z -0.238247 -0.404865 0.190336 0.166173 -0.252375 36 H 3 S 0.038397 0.060641 -0.115852 0.306770 -0.000029 37 H 3 S -0.320348 -0.256272 0.489739 -0.661572 0.000025 38 H 3 S 0.005660 0.001623 -0.003099 0.251105 0.000004 39 H 3 X 0.342193 -0.019384 0.215169 0.280179 0.120419 40 H 3 Y -0.050987 -0.129856 -0.308977 0.201006 -0.376007 41 H 3 Z -0.238470 0.345318 -0.284686 0.165420 0.252974 42 H 4 S 0.038414 0.069999 0.110451 0.306762 0.000014 43 H 4 S -0.320414 -0.295819 -0.466862 -0.661575 -0.000037 44 H 4 S 0.005659 0.001869 0.002954 0.251111 0.000000 45 H 4 X 0.073211 -0.316462 -0.146630 -0.270730 0.274759 46 H 4 Y -0.053643 -0.106713 0.319313 0.195475 0.379991 47 H 4 Z -0.410215 0.189184 0.297584 -0.186469 -0.000566 41 42 43 44 45 5.4417 5.4419 6.3075 11.9698 12.0999 A A A A A 1 N 1 S -0.000019 0.000003 0.110665 -0.003692 0.000000 2 N 1 S -0.000072 0.000012 0.457887 -0.012210 -0.000002 3 N 1 X -0.062663 -0.220624 0.033728 1.625700 -2.211045 4 N 1 Y -0.246878 0.011312 -0.024500 -1.179364 -2.379888 5 N 1 Z 0.074931 -0.147238 -0.052414 -2.526614 -0.311779 6 N 1 S 0.000322 -0.000052 -1.150082 0.006922 -0.000017 7 N 1 X 0.035213 0.124189 -0.054724 -5.379995 7.261720 8 N 1 Y 0.138787 -0.006369 0.039841 3.902909 7.816263 9 N 1 Z -0.042102 0.082877 0.085024 8.361428 1.023960 10 N 1 S -0.000023 0.000007 0.669610 -0.131970 -0.000007 11 N 1 X 0.048127 0.169458 -0.050339 0.107757 -0.212081 12 N 1 Y 0.189613 -0.008692 0.036540 -0.078171 -0.228278 13 N 1 Z -0.057556 0.113094 0.078227 -0.167473 -0.029904 14 N 1 XX 0.661549 -0.036227 1.620390 -0.073348 -0.090726 15 N 1 YY -0.669520 0.056752 1.792341 -0.083330 0.090483 16 N 1 ZZ 0.007431 -0.020434 1.105740 -0.043513 0.000209 17 N 1 XY -0.344054 1.165855 0.304401 -0.017652 -0.073164 18 N 1 XZ 0.796803 -0.061850 0.652507 -0.037827 -0.115145 19 N 1 YZ 0.709243 0.693453 -0.473145 0.027437 -0.183986 20 N 1 XXX 0.128200 1.099214 0.002187 2.933886 -4.111744 21 N 1 YYY 1.344823 -0.056461 -0.392396 -2.112633 -4.459371 22 N 1 ZZZ -0.131933 0.256907 0.032204 -4.550441 -0.571038 23 N 1 XXY 0.766710 0.041490 0.735512 -0.981495 -2.017779 24 N 1 XXZ -0.015673 1.010228 0.010044 -2.032810 -0.332014 25 N 1 YYX 0.551339 0.746730 -0.286170 1.323613 -1.910401 26 N 1 YYZ -0.769969 0.536864 0.493986 -2.059318 -0.209507 27 N 1 ZZX 0.081709 0.613186 -0.068928 1.301344 -1.846535 28 N 1 ZZY 0.600815 -0.111085 0.046912 -0.943920 -1.980901 29 N 1 XYZ 0.214102 -0.050896 0.843901 -0.046337 -0.019416 30 H 2 S 1.390765 -0.076417 -1.019729 0.059704 -0.211324 31 H 2 S 0.860054 -0.047266 -0.545082 0.065744 -0.185603 32 H 2 S -0.017022 0.000937 -0.005376 0.006243 -0.027420 33 H 2 X 0.374749 -0.101260 -0.209938 0.007734 -0.049100 34 H 2 Y 1.094369 -0.060944 -0.716933 0.071096 -0.209608 35 H 2 Z -0.613642 -0.017806 0.339964 -0.013227 0.134755 36 H 3 S -0.761472 -1.166335 -1.020148 0.059715 0.253621 37 H 3 S -0.470891 -0.721264 -0.545321 0.065750 0.222738 38 H 3 S 0.009318 0.014291 -0.005353 0.006241 0.032895 39 H 3 X 0.524997 0.759236 0.615777 -0.065118 -0.215897 40 H 3 Y 0.321343 0.632410 0.424819 -0.029647 -0.149884 41 H 3 Z 0.376123 0.481741 0.338380 -0.013074 -0.151161 42 H 4 S -0.629138 1.242728 -1.020201 0.059717 -0.042252 43 H 4 S -0.389067 0.768505 -0.545354 0.065751 -0.037109 44 H 4 S 0.007699 -0.015226 -0.005352 0.006241 -0.005478 45 H 4 X -0.479290 0.822674 -0.571926 0.039657 -0.009620 46 H 4 Y 0.240912 -0.647385 0.412921 -0.028596 0.063919 47 H 4 Z -0.265242 0.524201 -0.420260 0.053851 -0.022330 46 47 12.0999 41.1346 A A 1 N 1 S 0.000000 -2.229260 2 N 1 S 0.000001 2.654677 3 N 1 X -1.749076 -0.009525 4 N 1 Y 1.887862 0.006913 5 N 1 Z -2.006617 0.014803 6 N 1 S 0.000017 -1.009106 7 N 1 X 5.744462 0.021241 8 N 1 Y -6.200300 -0.015400 9 N 1 Z 6.590318 -0.033016 10 N 1 S 0.000003 -0.183832 11 N 1 X -0.167769 -0.008644 12 N 1 Y 0.181085 0.006271 13 N 1 Z -0.192474 0.013435 14 N 1 XX 0.079521 0.707162 15 N 1 YY -0.077872 0.732815 16 N 1 ZZ -0.001620 0.630464 17 N 1 XY -0.213670 0.045381 18 N 1 XZ 0.094032 0.097243 19 N 1 YZ -0.025589 -0.070534 20 N 1 XXX -3.279398 -0.028408 21 N 1 YYY 3.536647 -0.017487 22 N 1 ZZZ -3.676050 0.047459 23 N 1 XXY 1.581821 0.080970 24 N 1 XXZ -1.738815 0.020769 25 N 1 YYX -1.454159 -0.040696 26 N 1 YYZ -1.745270 0.068052 27 N 1 ZZX -1.481936 -0.019310 28 N 1 ZZY 1.591211 0.013704 29 N 1 XYZ 0.025410 0.082440 30 H 2 S 0.170789 -0.121851 31 H 2 S 0.150005 -0.177580 32 H 2 S 0.022160 0.062192 33 H 2 X 0.090335 -0.046380 34 H 2 Y 0.169912 -0.155369 35 H 2 Z -0.076554 0.075057 36 H 3 S 0.097638 -0.121879 37 H 3 S 0.085753 -0.177608 38 H 3 S 0.012661 0.062203 39 H 3 X -0.070254 0.133137 40 H 3 Y -0.097876 0.092881 41 H 3 Z -0.031166 0.074689 42 H 4 S -0.268468 -0.121882 43 H 4 S -0.235777 -0.177612 44 H 4 S -0.034819 0.062204 45 H 4 X -0.237337 -0.125053 46 H 4 Y 0.162435 0.090290 47 H 4 Z -0.141509 -0.090228 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.11 TOTAL CPU TIME = 3.3 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 3.3 SECONDS, CPU UTILIZATION IS 99.70% ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -101.0318818726 TWO ELECTRON ENERGY = 32.1528741981 NUCLEAR REPULSION ENERGY = 12.6768000653 ------------------ TOTAL ENERGY = -56.2022076092 ELECTRON-ELECTRON POTENTIAL ENERGY = 32.1528741981 NUCLEUS-ELECTRON POTENTIAL ENERGY = -157.5060168875 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 12.6768000653 ------------------ TOTAL POTENTIAL ENERGY = -112.6763426241 TOTAL KINETIC ENERGY = 56.4741350148 VIRIAL RATIO (V/T) = 1.9951849213 --------------------------------------- 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 1.999895 1.451582 1.180138 1.180128 1.943144 2 0.000035 0.182789 0.015166 0.531435 0.018952 3 0.000035 0.182813 0.345684 0.200884 0.018952 4 0.000035 0.182816 0.459011 0.087553 0.018952 5 0.000000 0.000000 0.000000 0.000000 0.000000 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 N 1 S 1.09399 1.03690 2 N 1 S 0.90032 0.91986 3 N 1 X 0.26098 0.24768 4 N 1 Y 0.24940 0.23578 5 N 1 Z 0.29555 0.28308 6 N 1 S 0.80167 0.41920 7 N 1 X 0.60101 0.35077 8 N 1 Y 0.58223 0.33993 9 N 1 Z 0.65711 0.38284 10 N 1 S 0.65091 0.31349 11 N 1 X 0.47476 0.40551 12 N 1 Y 0.41359 0.37145 13 N 1 Z 0.65753 0.50754 14 N 1 XX 0.01199 0.15437 15 N 1 YY 0.01598 0.15879 16 N 1 ZZ -0.00165 0.13782 17 N 1 XY 0.00901 0.01635 18 N 1 XZ 0.00512 0.00823 19 N 1 YZ 0.00694 0.01175 20 N 1 XXX 0.01383 0.21197 21 N 1 YYY 0.01644 0.21008 22 N 1 ZZZ 0.00346 0.21881 23 N 1 XXY 0.00657 0.10727 24 N 1 XXZ 0.00690 0.11813 25 N 1 YYX 0.00809 0.11201 26 N 1 YYZ 0.00983 0.12048 27 N 1 ZZX 0.00079 0.10230 28 N 1 ZZY 0.00109 0.09924 29 N 1 XYZ 0.00145 0.00234 30 H 2 S 0.28062 0.24040 31 H 2 S 0.38368 0.33386 32 H 2 S 0.04549 0.12849 33 H 2 X 0.01003 0.02344 34 H 2 Y 0.01411 0.03722 35 H 2 Z 0.01444 0.03800 36 H 3 S 0.28063 0.23652 37 H 3 S 0.38367 0.33306 38 H 3 S 0.04548 0.12854 39 H 3 X 0.01348 0.03658 40 H 3 Y 0.01068 0.02518 41 H 3 Z 0.01443 0.03754 42 H 4 S 0.28063 0.23637 43 H 4 S 0.38366 0.33305 44 H 4 S 0.04548 0.12854 45 H 4 X 0.01379 0.03367 46 H 4 Y 0.01055 0.02457 47 H 4 Z 0.01424 0.04100 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 6.5702522 2 0.3948754 0.4127596 3 0.3948795 -0.0296294 0.4127481 4 0.3948802 -0.0296288 -0.0296291 0.4127445 5 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 N 7.754887 -0.754887 7.603945 -0.603945 2 H 0.748377 0.251623 0.801411 0.198589 3 H 0.748369 0.251631 0.797434 0.202566 4 H 0.748367 0.251633 0.797211 0.202789 5 X 0.000000 0.000000 0.000000 0.000000 ------------------------------- 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 0.950 0.943 1 3 0.950 0.943 1 4 0.950 0.943 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 N 2.830 2.830 0.000 2 H 0.943 0.943 0.000 3 H 0.943 0.943 0.000 4 H 0.943 0.943 0.000 5 X 0.000 0.000 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.472833 1.539947 -0.754614 0.00 (A.U.) DX DY DZ /D/ (DEBYE) -0.455408 0.330359 0.707799 0.904164 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 3.3 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 3.3 SECONDS, CPU UTILIZATION IS 99.70% ---- SURFACE MAPPING GEOMETRY ---- COORD 1= 0.550 COORD 2= 0.000 HAS ENERGY VALUE -56.202208 N 0.26542 0.80387 -0.42297 H 0.00210 -0.00410 0.00200 H 0.95080 1.30790 0.00000 H -0.41360 1.29420 -0.87150 0.75387 0.44960 -1.18213 ---------------------------------- ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z N 7.0 0.5491672381 1.4845808843 -0.8732567634 H 1.0 0.0039684246 -0.0077478765 0.0037794520 H 1.0 1.7967514691 2.4715725249 0.0000000000 H 1.0 -0.7815906685 2.4456832599 -1.6468962361 X 0.0 1.4246012675 0.8496200860 -2.2339078668 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 N 2 H 3 H 4 H 5 X 1 N 0.0000000 0.9603480 * 0.9603067 * 0.9603003 * 0.9197538 * 2 H 0.9603480 * 0.0000000 1.6190675 * 1.6190712 * 1.4741668 * 3 H 0.9603067 * 1.6190675 * 0.0000000 1.6190390 * 1.4740764 * 4 H 0.9603003 * 1.6190712 * 1.6190390 * 0.0000000 1.4740492 * 5 X 0.9197538 * 1.4741668 * 1.4740764 * 1.4740492 * 0.0000000 * ... LESS THAN 3.000 ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 3.3 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 3.3 SECONDS, CPU UTILIZATION IS 100.00% -------------------- 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 99271 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 = 34 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 214 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 776 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 2864 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC =13331 II,JST,KST,LST = 8 1 1 1 NREC = 2 INTLOC =11846 II,JST,KST,LST = 9 1 1 1 NREC = 3 INTLOC =11757 II,JST,KST,LST = 10 1 1 1 NREC = 4 INTLOC =13157 II,JST,KST,LST = 11 1 1 1 NREC = 8 INTLOC =12101 II,JST,KST,LST = 12 1 1 1 NREC = 10 INTLOC = 5447 II,JST,KST,LST = 13 1 1 1 NREC = 12 INTLOC = 792 II,JST,KST,LST = 14 1 1 1 NREC = 13 INTLOC =13247 II,JST,KST,LST = 15 1 1 1 NREC = 20 INTLOC = 4261 II,JST,KST,LST = 16 1 1 1 NREC = 22 INTLOC =11325 II,JST,KST,LST = 17 1 1 1 NREC = 25 INTLOC = 6100 II,JST,KST,LST = 18 1 1 1 NREC = 28 INTLOC = 3714 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 554759 37 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.07 TOTAL CPU TIME = 3.4 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 3.4 SECONDS, CPU UTILIZATION IS 99.71% -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 12.5524421011 MAXIT = 30 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T DENSITY MATRIX CONV= 1.00E-05 SOSCF WILL OPTIMIZE 210 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF STEP= 46961 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -56.2049007397 -56.2049007397 0.007278457 0.014625961 2 1 0 -56.2057343007 -0.0008335610 0.005694069 0.002990710 3 2 0 -56.2058097029 -0.0000754022 0.001817723 0.001028985 4 3 0 -56.2058179554 -0.0000082525 0.000737270 0.000364251 5 4 0 -56.2058187692 -0.0000008138 0.000208651 0.000080780 6 5 0 -56.2058188285 -0.0000000593 0.000029549 0.000017365 7 6 0 -56.2058188317 -0.0000000032 0.000008940 0.000004746 8 7 0 -56.2058188319 -0.0000000002 0.000002242 0.000001340 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.1 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -56.2058188319 AFTER 8 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -15.5022 -1.1459 -0.6539 -0.6539 -0.4020 A A A A A 1 N 1 S 0.557539 -0.109007 0.000000 0.000001 0.021444 2 N 1 S 0.467820 -0.178324 0.000000 0.000002 0.037274 3 N 1 X -0.001154 -0.011954 0.173411 0.063056 -0.132468 4 N 1 Y 0.000837 0.008678 -0.023378 0.197441 0.096099 5 N 1 Z 0.001793 0.018579 0.122489 -0.051586 0.205879 6 N 1 S 0.006258 0.470912 0.000000 -0.000006 -0.107974 7 N 1 X 0.002081 -0.020463 0.257271 0.093549 -0.194728 8 N 1 Y -0.001510 0.014854 -0.034683 0.292921 0.141266 9 N 1 Z -0.003235 0.031802 0.181724 -0.076533 0.302642 10 N 1 S 0.000499 0.342201 0.000002 -0.000015 -0.122073 11 N 1 X -0.000074 -0.008613 0.166213 0.060441 -0.250438 12 N 1 Y 0.000054 0.006250 -0.022407 0.189254 0.181681 13 N 1 Z 0.000115 0.013386 0.117405 -0.049448 0.389224 14 N 1 XX -0.000705 0.007646 -0.009033 0.010349 0.002692 15 N 1 YY -0.000712 0.010179 0.001355 -0.007061 0.001416 16 N 1 ZZ -0.000685 0.000072 0.007678 -0.003288 0.006505 17 N 1 XY -0.000012 0.004481 0.027199 -0.008860 -0.002257 18 N 1 XZ -0.000026 0.009603 0.001248 0.019336 -0.004834 19 N 1 YZ 0.000019 -0.006965 0.013986 0.021622 0.003507 20 N 1 XXX -0.001011 0.000137 0.006487 0.001220 -0.006523 21 N 1 YYY 0.000649 -0.002935 -0.001038 0.009030 0.004854 22 N 1 ZZZ 0.001587 -0.000856 -0.000388 0.000156 0.003949 23 N 1 XXY 0.000486 0.005293 0.001175 0.005055 0.001881 24 N 1 XXZ 0.000710 -0.000585 0.008760 0.001334 0.000599 25 N 1 YYX -0.000514 -0.002019 0.004466 0.005213 -0.002809 26 N 1 YYZ 0.000809 0.003513 0.004098 -0.006740 0.004474 27 N 1 ZZX -0.000476 0.000690 0.004298 -0.000498 0.004887 28 N 1 ZZY 0.000345 -0.000525 -0.002138 0.002718 -0.003552 29 N 1 XYZ 0.000173 0.007155 -0.001223 0.002412 0.006825 30 H 2 S 0.000205 0.091274 0.021866 -0.171319 0.026022 31 H 2 S 0.000052 0.082231 0.029318 -0.229702 0.008438 32 H 2 S -0.000021 0.001385 0.009645 -0.075571 0.014955 33 H 2 X 0.000014 0.003886 0.012564 -0.003676 -0.011289 34 H 2 Y 0.000088 0.013311 0.001902 -0.013947 0.007729 35 H 2 Z -0.000024 -0.006294 0.006535 0.009324 0.017553 36 H 3 S 0.000205 0.091284 0.137436 0.104594 0.026020 37 H 3 S 0.000052 0.082236 0.184264 0.140234 0.008432 38 H 3 S -0.000021 0.001384 0.060618 0.046135 0.014950 39 H 3 X -0.000079 -0.011432 -0.007126 -0.010016 -0.010852 40 H 3 Y -0.000041 -0.007873 -0.014393 0.003393 0.008335 41 H 3 Z -0.000023 -0.006262 -0.002021 -0.011190 0.017553 42 H 4 S 0.000205 0.091285 -0.159301 0.066722 0.026020 43 H 4 S 0.000052 0.082237 -0.213578 0.089456 0.008432 44 H 4 S -0.000021 0.001384 -0.070261 0.029429 0.014950 45 H 4 X 0.000055 0.010599 -0.008467 0.012591 -0.011482 46 H 4 Y -0.000040 -0.007652 0.012900 0.007105 0.008328 47 H 4 Z 0.000063 0.007810 -0.006655 0.002768 0.017150 6 7 8 9 10 0.1642 0.2339 0.2339 0.5424 0.5424 A A A A A 1 N 1 S -0.042872 -0.000001 0.000000 0.000004 -0.000001 2 N 1 S -0.081823 -0.000002 0.000000 0.000006 -0.000001 3 N 1 X -0.015878 0.015904 -0.090674 0.020041 0.049695 4 N 1 Y 0.011512 0.099035 -0.005681 0.057073 -0.008763 5 N 1 Z 0.024679 -0.035994 -0.055691 -0.013749 0.036067 6 N 1 S 0.106470 -0.000004 0.000000 -0.000005 -0.000001 7 N 1 X -0.023230 0.020795 -0.118553 0.042190 0.104638 8 N 1 Y 0.016844 0.129486 -0.007428 0.120150 -0.018451 9 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YY -0.650930 -0.011230 0.013425 -0.059090 0.006496 16 N 1 ZZ 0.104895 -0.169405 -0.208138 -0.053466 0.097173 17 N 1 XY -0.263465 0.817427 0.098231 -0.131769 0.283760 18 N 1 XZ 0.560575 -0.076223 0.210502 0.209561 0.043679 19 N 1 YZ 0.368353 0.541114 -0.152683 0.228462 0.173934 20 N 1 XXX -0.014218 -0.554898 -0.601081 0.487086 0.989976 21 N 1 YYY -0.600267 -0.031584 0.413172 0.963919 -0.024281 22 N 1 ZZZ 0.158456 -0.249310 1.088819 -0.659217 1.214752 23 N 1 XXY -0.361667 0.034596 0.238140 0.218081 -0.079716 24 N 1 XXZ 0.092134 -0.301641 0.515529 -0.314325 -0.547579 25 N 1 YYX -0.131013 -0.360986 -0.286052 -0.381854 0.103727 26 N 1 YYZ 0.236878 -0.219073 0.444418 0.585425 0.045309 27 N 1 ZZX -0.104842 -0.276924 -0.465073 0.167815 0.294963 28 N 1 ZZY -0.345906 -0.065422 0.337364 0.408471 0.077206 29 N 1 XYZ -0.019796 -0.027952 -0.125698 -0.256107 0.045540 30 H 2 S 0.440769 0.017355 -0.105400 -0.069449 0.001901 31 H 2 S 0.274564 0.010891 -0.525383 0.999488 -0.027352 32 H 2 S 0.348062 0.013691 -0.024851 -0.310680 0.008503 33 H 2 X 0.195398 0.270404 -0.081137 0.181669 -0.094741 34 H 2 Y 0.459651 0.020767 -0.361243 0.633483 -0.018237 35 H 2 Z -0.335867 0.154546 0.132708 -0.299791 -0.049133 36 H 3 S -0.205630 -0.390519 -0.105446 0.036329 0.059139 37 H 3 S -0.128670 -0.243596 -0.525433 -0.523511 -0.852006 38 H 3 S -0.162276 -0.308345 -0.024878 0.162701 0.264810 39 H 3 X 0.103225 0.367497 0.317854 0.308412 0.449710 40 H 3 Y 0.379892 0.185048 0.190513 0.123100 0.363451 41 H 3 Z 0.004449 0.368981 0.131889 0.204360 0.222854 42 H 4 S -0.235648 0.373253 -0.105454 0.033036 -0.061031 43 H 4 S -0.147404 0.232960 -0.525442 -0.476126 0.879392 44 H 4 S -0.185976 0.294689 -0.024882 0.147971 -0.273314 45 H 4 X -0.091284 0.486352 -0.255995 -0.294649 0.413153 46 H 4 Y 0.391015 -0.146283 0.184757 0.097231 -0.360820 47 H 4 Z -0.109074 0.171971 -0.234651 -0.177328 0.327796 36 37 38 39 40 4.3018 4.4656 4.4656 4.6667 4.6840 A A A A A 1 N 1 S -0.009294 0.000001 -0.000001 0.118776 0.000000 2 N 1 S -0.024296 0.000003 -0.000005 0.462034 0.000000 3 N 1 X 0.052483 -0.009351 -0.034746 -0.008434 -0.000001 4 N 1 Y -0.038082 -0.038749 0.001225 0.006112 -0.000004 5 N 1 Z -0.081568 0.012091 -0.022935 0.013109 0.000002 6 N 1 S 0.160412 0.000006 0.000012 -1.146787 0.000000 7 N 1 X 0.113568 0.002591 0.009741 -0.059360 -0.000008 8 N 1 Y -0.082375 0.010840 -0.000350 0.043111 -0.000004 9 N 1 Z -0.176508 -0.003350 0.006418 0.092246 -0.000003 10 N 1 S 0.749958 -0.000070 0.000044 -0.772429 0.000000 11 N 1 X -0.148720 0.110823 0.412225 -0.014104 -0.000056 12 N 1 Y 0.107947 0.459690 -0.014578 0.010252 -0.000013 13 N 1 Z 0.231118 -0.143314 0.272060 0.021933 -0.000030 14 N 1 XX -0.028073 0.034248 0.147024 1.177421 0.000023 15 N 1 YY -0.054521 -0.113453 0.003380 1.179695 -0.000013 16 N 1 ZZ 0.050996 0.079219 -0.150432 1.170528 -0.000010 17 N 1 XY -0.046787 0.080835 -0.073603 0.004055 0.000046 18 N 1 XZ -0.100227 -0.071120 -0.075404 0.008742 0.000013 19 N 1 YZ 0.072722 -0.131030 -0.041435 -0.006316 0.000052 20 N 1 XXX -0.777219 0.672387 0.420289 -0.110557 -0.510502 21 N 1 YYY 0.840266 0.971034 -0.046526 0.335913 0.022143 22 N 1 ZZZ 0.390862 -0.097970 0.192897 0.163329 0.001405 23 N 1 XXY -0.268668 -0.168331 0.838907 -0.445442 0.394890 24 N 1 XXZ 0.028091 0.113125 0.300744 0.078683 -0.625008 25 N 1 YYX -0.142313 0.077250 -0.303749 0.138317 0.989968 26 N 1 YYZ 0.202208 -0.169446 -0.203269 -0.247477 0.623095 27 N 1 ZZX 0.699465 -0.834136 0.279663 -0.022383 -0.305067 28 N 1 ZZY -0.506289 -0.532472 -0.795540 0.018339 -0.424551 29 N 1 XYZ 0.312589 0.336279 -0.446497 -0.568785 -0.240095 30 H 2 S 0.034130 -0.116648 0.004762 0.311479 0.000018 31 H 2 S -0.397700 0.679326 -0.027739 -0.630530 0.000003 32 H 2 S 0.000797 -0.031081 0.001264 0.246611 -0.000004 33 H 2 X 0.129180 0.277544 -0.305198 -0.097879 -0.378781 34 H 2 Y -0.337272 -0.064114 -0.000345 -0.307722 -0.003786 35 H 2 Z -0.196924 -0.459916 -0.168952 0.158066 -0.241943 36 H 3 S 0.034130 0.062421 0.098608 0.311442 -0.000039 37 H 3 S -0.397848 -0.363607 -0.574458 -0.630659 0.000050 38 H 3 S 0.000803 0.016636 0.026271 0.246640 0.000004 39 H 3 X 0.360513 -0.005233 -0.175427 0.261855 0.115460 40 H 3 Y -0.017379 -0.099126 0.365746 0.189726 -0.360498 41 H 3 Z -0.197334 0.400852 0.281715 0.157371 0.242518 42 H 4 S 0.034135 0.054182 -0.103370 0.311432 0.000021 43 H 4 S -0.397870 -0.315593 0.602152 -0.630667 -0.000053 44 H 4 S 0.000802 0.014435 -0.027539 0.246647 0.000000 45 H 4 X 0.027724 -0.343606 0.215777 -0.255567 0.263419 46 H 4 Y -0.020705 -0.132132 -0.356048 0.184532 0.364324 47 H 4 Z -0.409876 0.151286 -0.287607 -0.173129 -0.000530 41 42 43 44 45 5.3667 5.3669 6.2448 11.9750 12.0897 A A A A A 1 N 1 S -0.000021 0.000004 0.111895 -0.004717 -0.000001 2 N 1 S -0.000079 0.000016 0.461493 -0.015350 -0.000002 3 N 1 X -0.064895 -0.222007 0.043156 1.626425 -1.301299 4 N 1 Y -0.248878 0.013310 -0.031342 -1.179864 -2.941708 5 N 1 Z 0.074433 -0.149061 -0.067065 -2.527742 0.535793 6 N 1 S 0.000355 -0.000068 -1.212656 0.013847 -0.000023 7 N 1 X 0.015608 0.053626 -0.063353 -5.381535 4.280617 8 N 1 Y 0.059928 -0.003217 0.046100 3.903940 9.676734 9 N 1 Z -0.017897 0.036001 0.098429 8.363828 -1.762499 10 N 1 S -0.000043 0.000011 0.763223 -0.179539 -0.000008 11 N 1 X 0.033454 0.114447 -0.071854 0.113341 -0.119170 12 N 1 Y 0.128285 -0.006864 0.052142 -0.082220 -0.269397 13 N 1 Z -0.038380 0.076847 0.111669 -0.176152 0.049069 14 N 1 XX 0.607112 -0.132389 1.604928 -0.091262 -0.098538 15 N 1 YY -0.566319 0.055313 1.763060 -0.102999 0.092164 16 N 1 ZZ -0.041384 0.077194 1.131550 -0.056176 0.006325 17 N 1 XY -0.370150 1.162824 0.279939 -0.020757 0.026837 18 N 1 XZ 0.806081 -0.017863 0.600174 -0.044483 -0.143229 19 N 1 YZ 0.765652 0.681025 -0.435145 0.032264 -0.162377 20 N 1 XXX 0.056511 1.047318 -0.091238 2.942202 -2.397338 21 N 1 YYY 1.224440 -0.058493 -0.296198 -2.115302 -5.490037 22 N 1 ZZZ -0.120623 0.238337 0.106455 -4.560713 0.980699 23 N 1 XXY 0.781328 -0.065733 0.712222 -0.990416 -2.480178 24 N 1 XXZ -0.023646 0.966368 0.030637 -2.036808 0.412082 25 N 1 YYX 0.543668 0.775123 -0.306847 1.329760 -1.141564 26 N 1 YYZ -0.738014 0.563494 0.523892 -2.069350 0.513730 27 N 1 ZZX 0.185673 0.574534 -0.019514 1.301930 -1.086228 28 N 1 ZZY 0.663914 -0.020948 0.011240 -0.944295 -2.461185 29 N 1 XYZ 0.172282 0.002299 0.860904 -0.056889 -0.023279 30 H 2 S 1.335924 -0.083649 -0.972503 0.072310 -0.244585 31 H 2 S 0.749090 -0.046918 -0.595226 0.088648 -0.204242 32 H 2 S -0.010850 0.000682 -0.003419 0.008057 -0.035809 33 H 2 X 0.384869 -0.069344 -0.230584 0.015387 -0.085736 34 H 2 Y 1.015180 -0.064023 -0.705805 0.086892 -0.237806 35 H 2 Z -0.624721 0.010223 0.372114 -0.025457 0.156774 36 H 3 S -0.740316 -1.115242 -0.972945 0.072323 0.178308 37 H 3 S -0.415077 -0.625344 -0.595466 0.088656 0.148885 38 H 3 S 0.006008 0.009074 -0.003398 0.008055 0.026095 39 H 3 X 0.478862 0.696511 0.598787 -0.077739 -0.150522 40 H 3 Y 0.345133 0.597640 0.441016 -0.041887 -0.097249 41 H 3 Z 0.367845 0.501842 0.370541 -0.025261 -0.125031 42 H 4 S -0.595463 1.198863 -0.973015 0.072327 0.066340 43 H 4 S -0.333869 0.672226 -0.595504 0.088658 0.055392 44 H 4 S 0.004834 -0.009753 -0.003396 0.008054 0.009709 45 H 4 X -0.441386 0.818026 -0.594201 0.056194 0.082539 46 H 4 Y 0.259570 -0.620261 0.429071 -0.040544 -0.012438 47 H 4 Z -0.227532 0.458268 -0.391472 0.060289 0.031540 46 47 12.0897 41.1193 A A 1 N 1 S 0.000000 -2.228996 2 N 1 S 0.000001 2.653652 3 N 1 X -2.498577 -0.012077 4 N 1 Y 0.748801 0.008765 5 N 1 Z -1.957174 0.018769 6 N 1 S 0.000009 -1.020587 7 N 1 X 8.219028 0.028088 8 N 1 Y -2.463175 -0.020367 9 N 1 Z 6.438096 -0.043657 10 N 1 S 0.000000 -0.166475 11 N 1 X -0.228814 -0.012277 12 N 1 Y 0.068575 0.008907 13 N 1 Z -0.179235 0.019081 14 N 1 XX 0.049568 0.701096 15 N 1 YY -0.028039 0.724568 16 N 1 ZZ -0.021513 0.630913 17 N 1 XY -0.218879 0.041523 18 N 1 XZ 0.028591 0.088983 19 N 1 YZ -0.092635 -0.064539 20 N 1 XXX -4.659670 -0.045199 21 N 1 YYY 1.396683 -0.002316 22 N 1 ZZZ -3.581749 0.066487 23 N 1 XXY 0.627783 0.080784 24 N 1 XXZ -1.709246 0.028027 25 N 1 YYX -2.105856 -0.045989 26 N 1 YYZ -1.673447 0.076036 27 N 1 ZZX -2.095698 -0.017723 28 N 1 ZZY 0.631083 0.012571 29 N 1 XYZ 0.007911 0.083784 30 H 2 S 0.064633 -0.114995 31 H 2 S 0.053975 -0.181206 32 H 2 S 0.009462 0.060694 33 H 2 X 0.057196 -0.049914 34 H 2 Y 0.063189 -0.150938 35 H 2 Z -0.019368 0.080521 36 H 3 S 0.179545 -0.115025 37 H 3 S 0.149923 -0.181237 38 H 3 S 0.026272 0.060706 39 H 3 X -0.137128 0.127830 40 H 3 Y -0.143025 0.094860 41 H 3 Z -0.095558 0.080159 42 H 4 S -0.244200 -0.115030 43 H 4 S -0.203907 -0.181242 44 H 4 S -0.035733 0.060708 45 H 4 X -0.215251 -0.127813 46 H 4 Y 0.168294 0.092296 47 H 4 Z -0.116291 -0.083131 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.11 TOTAL CPU TIME = 3.5 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 3.5 SECONDS, CPU UTILIZATION IS 99.72% ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -100.8004116252 TWO ELECTRON ENERGY = 32.0421506922 NUCLEAR REPULSION ENERGY = 12.5524421011 ------------------ TOTAL ENERGY = -56.2058188319 ELECTRON-ELECTRON POTENTIAL ENERGY = 32.0421506922 NUCLEUS-ELECTRON POTENTIAL ENERGY = -157.2236891385 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 12.5524421011 ------------------ TOTAL POTENTIAL ENERGY = -112.6290963452 TOTAL KINETIC ENERGY = 56.4232775132 VIRIAL RATIO (V/T) = 1.9961459403 --------------------------------------- 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 1.999889 1.452777 1.171565 1.171554 1.939137 2 0.000037 0.182389 0.015898 0.536422 0.020288 3 0.000037 0.182416 0.347790 0.204494 0.020288 4 0.000037 0.182419 0.464747 0.087530 0.020288 5 0.000000 0.000000 0.000000 0.000000 0.000000 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 N 1 S 1.09407 1.03723 2 N 1 S 0.90028 0.92014 3 N 1 X 0.25814 0.24489 4 N 1 Y 0.24671 0.23314 5 N 1 Z 0.29229 0.27985 6 N 1 S 0.80815 0.42598 7 N 1 X 0.59473 0.34782 8 N 1 Y 0.57595 0.33680 9 N 1 Z 0.65081 0.38020 10 N 1 S 0.66211 0.32097 11 N 1 X 0.47198 0.40596 12 N 1 Y 0.41203 0.37279 13 N 1 Z 0.65114 0.50513 14 N 1 XX 0.01128 0.15571 15 N 1 YY 0.01448 0.15904 16 N 1 ZZ -0.00107 0.14111 17 N 1 XY 0.00947 0.01714 18 N 1 XZ 0.00520 0.00852 19 N 1 YZ 0.00767 0.01301 20 N 1 XXX 0.01370 0.20994 21 N 1 YYY 0.01555 0.20619 22 N 1 ZZZ 0.00430 0.21778 23 N 1 XXY 0.00686 0.10774 24 N 1 XXZ 0.00665 0.11655 25 N 1 YYX 0.00824 0.11239 26 N 1 YYZ 0.00997 0.12087 27 N 1 ZZX 0.00104 0.10120 28 N 1 ZZY 0.00169 0.10009 29 N 1 XYZ 0.00148 0.00243 30 H 2 S 0.27831 0.23896 31 H 2 S 0.39000 0.33683 32 H 2 S 0.04812 0.13014 33 H 2 X 0.01024 0.02316 34 H 2 Y 0.01380 0.03568 35 H 2 Z 0.01457 0.03712 36 H 3 S 0.27832 0.23564 37 H 3 S 0.38999 0.33612 38 H 3 S 0.04811 0.13018 39 H 3 X 0.01301 0.03485 40 H 3 Y 0.01104 0.02497 41 H 3 Z 0.01456 0.03665 42 H 4 S 0.27832 0.23644 43 H 4 S 0.38999 0.33633 44 H 4 S 0.04810 0.13017 45 H 4 X 0.01422 0.03326 46 H 4 Y 0.01091 0.02448 47 H 4 Z 0.01348 0.03840 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 6.5575543 2 0.3924523 0.4247935 3 0.3924570 -0.0311065 0.4247794 4 0.3924580 -0.0311058 -0.0311059 0.4247747 5 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 N 7.734922 -0.734922 7.600597 -0.600597 2 H 0.755034 0.244966 0.801901 0.198099 3 H 0.755024 0.244976 0.798423 0.201577 4 H 0.755021 0.244979 0.799079 0.200921 5 X 0.000000 0.000000 0.000000 0.000000 ------------------------------- 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 0.960 0.944 1 3 0.960 0.944 1 4 0.960 0.944 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 N 2.833 2.833 0.000 2 H 0.945 0.945 0.000 3 H 0.945 0.945 0.000 4 H 0.945 0.945 0.000 5 X 0.000 0.000 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.511973 1.511558 -0.815447 0.00 (A.U.) DX DY DZ /D/ (DEBYE) -0.573274 0.415861 0.890988 1.138176 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 3.5 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 3.5 SECONDS, CPU UTILIZATION IS 99.72% ---- SURFACE MAPPING GEOMETRY ---- COORD 1= 0.600 COORD 2= 0.000 HAS ENERGY VALUE -56.205819 N 0.29061 0.78561 -0.46211 H 0.00210 -0.00410 0.00200 H 0.95080 1.30790 0.00000 H -0.41360 1.29420 -0.87150 0.75387 0.44960 -1.18213 ---------------------------------- ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z N 7.0 0.5967579098 1.4500629083 -0.9472249869 H 1.0 0.0039684246 -0.0077478765 0.0037794520 H 1.0 1.7967514691 2.4715725249 0.0000000000 H 1.0 -0.7815906685 2.4456832599 -1.6468962361 X 0.0 1.4246012675 0.8496200860 -2.2339078668 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 N 2 H 3 H 4 H 5 X 1 N 0.0000000 0.9730275 * 0.9729815 * 0.9729733 * 0.8697538 * 2 H 0.9730275 * 0.0000000 1.6190675 * 1.6190712 * 1.4741668 * 3 H 0.9729815 * 1.6190675 * 0.0000000 1.6190390 * 1.4740764 * 4 H 0.9729733 * 1.6190712 * 1.6190390 * 0.0000000 1.4740492 * 5 X 0.8697538 * 1.4741668 * 1.4740764 * 1.4740492 * 0.0000000 * ... LESS THAN 3.000 ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 3.5 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 3.5 SECONDS, CPU UTILIZATION IS 100.00% -------------------- 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 99271 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 = 34 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 214 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 776 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 2864 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC =13331 II,JST,KST,LST = 8 1 1 1 NREC = 2 INTLOC =11846 II,JST,KST,LST = 9 1 1 1 NREC = 3 INTLOC =11757 II,JST,KST,LST = 10 1 1 1 NREC = 4 INTLOC =13157 II,JST,KST,LST = 11 1 1 1 NREC = 8 INTLOC =12101 II,JST,KST,LST = 12 1 1 1 NREC = 10 INTLOC = 5447 II,JST,KST,LST = 13 1 1 1 NREC = 12 INTLOC = 792 II,JST,KST,LST = 14 1 1 1 NREC = 13 INTLOC =13247 II,JST,KST,LST = 15 1 1 1 NREC = 20 INTLOC = 4262 II,JST,KST,LST = 16 1 1 1 NREC = 22 INTLOC =11325 II,JST,KST,LST = 17 1 1 1 NREC = 25 INTLOC = 6100 II,JST,KST,LST = 18 1 1 1 NREC = 28 INTLOC = 3714 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 554759 37 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.07 TOTAL CPU TIME = 3.6 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 3.6 SECONDS, CPU UTILIZATION IS 99.72% -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 12.4016883480 MAXIT = 30 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T DENSITY MATRIX CONV= 1.00E-05 SOSCF WILL OPTIMIZE 210 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF STEP= 46961 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -56.2081097781 -56.2081097781 0.007875068 0.014163737 2 1 0 -56.2089347824 -0.0008250043 0.006764068 0.002910186 3 2 0 -56.2090153500 -0.0000805675 0.001590380 0.001075466 4 3 0 -56.2090238768 -0.0000085268 0.000779261 0.000331421 5 4 0 -56.2090247695 -0.0000008927 0.000172852 0.000074386 6 5 0 -56.2090248212 -0.0000000518 0.000031232 0.000015387 7 6 0 -56.2090248248 -0.0000000036 0.000009435 0.000004533 8 7 0 -56.2090248249 -0.0000000002 0.000002750 0.000001522 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.1 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -56.2090248249 AFTER 8 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -15.5089 -1.1440 -0.6455 -0.6455 -0.4080 A A A A A 1 N 1 S 0.557573 -0.108494 0.000000 0.000002 0.025795 2 N 1 S 0.467863 -0.177541 0.000000 0.000003 0.044811 3 N 1 X -0.001372 -0.014044 0.172404 0.063107 -0.131230 4 N 1 Y 0.000995 0.010194 -0.023681 0.196397 0.095200 5 N 1 Z 0.002132 0.021826 0.121982 -0.051064 0.203955 6 N 1 S 0.006055 0.470048 0.000001 -0.000006 -0.131113 7 N 1 X 0.002489 -0.023943 0.255336 0.093464 -0.192575 8 N 1 Y -0.001805 0.017379 -0.035072 0.290871 0.139703 9 N 1 Z -0.003868 0.037210 0.180660 -0.075628 0.299296 10 N 1 S 0.000439 0.343225 0.000003 -0.000017 -0.147371 11 N 1 X -0.000084 -0.010249 0.166254 0.060860 -0.246964 12 N 1 Y 0.000061 0.007437 -0.022836 0.189401 0.179160 13 N 1 Z 0.000131 0.015928 0.117631 -0.049246 0.383827 14 N 1 XX -0.000654 0.007273 -0.011690 0.008668 0.002989 15 N 1 YY -0.000664 0.009440 0.000992 -0.004138 0.001387 16 N 1 ZZ -0.000625 0.000791 0.010698 -0.004530 0.007777 17 N 1 XY -0.000017 0.003834 0.027369 -0.009914 -0.002834 18 N 1 XZ -0.000037 0.008219 0.002660 0.019897 -0.006070 19 N 1 YZ 0.000027 -0.005960 0.013763 0.023327 0.004404 20 N 1 XXX -0.001226 -0.000388 0.006550 0.001059 -0.006494 21 N 1 YYY 0.000813 -0.002275 -0.001006 0.008651 0.004619 22 N 1 ZZZ 0.001909 -0.000536 0.000161 -0.000076 0.004369 23 N 1 XXY 0.000541 0.004936 0.000545 0.005073 0.002275 24 N 1 XXZ 0.000852 -0.000528 0.008046 0.001033 0.000869 25 N 1 YYX -0.000604 -0.002047 0.004588 0.004842 -0.002955 26 N 1 YYZ 0.000949 0.003530 0.004098 -0.006106 0.004719 27 N 1 ZZX -0.000557 0.001099 0.004093 0.000132 0.004301 28 N 1 ZZY 0.000404 -0.000819 -0.001595 0.003223 -0.003128 29 N 1 XYZ 0.000168 0.007091 -0.000858 0.002022 0.006777 30 H 2 S 0.000202 0.090627 0.022036 -0.169752 0.031396 31 H 2 S 0.000073 0.082542 0.030478 -0.234787 0.011776 32 H 2 S -0.000020 0.001622 0.010337 -0.079641 0.018752 33 H 2 X 0.000015 0.004232 0.013266 -0.004451 -0.011029 34 H 2 Y 0.000089 0.013399 0.001948 -0.014024 0.007897 35 H 2 Z -0.000025 -0.006837 0.006708 0.010760 0.017143 36 H 3 S 0.000202 0.090637 0.135995 0.103958 0.031395 37 H 3 S 0.000073 0.082548 0.188088 0.143781 0.011768 38 H 3 S -0.000020 0.001621 0.063795 0.048769 0.018746 39 H 3 X -0.000080 -0.011408 -0.006839 -0.010053 -0.010930 40 H 3 Y -0.000042 -0.008230 -0.015428 0.003278 0.008034 41 H 3 Z -0.000025 -0.006804 -0.002869 -0.012332 0.017144 42 H 4 S 0.000202 0.090639 -0.158029 0.065791 0.031395 43 H 4 S 0.000073 0.082549 -0.218561 0.090994 0.011768 44 H 4 S -0.000020 0.001621 -0.074130 0.030864 0.018745 45 H 4 X 0.000057 0.011086 -0.009432 0.013404 -0.011073 46 H 4 Y -0.000041 -0.008004 0.013893 0.007323 0.008033 47 H 4 Z 0.000063 0.007564 -0.005965 0.002464 0.017052 6 7 8 9 10 0.1616 0.2330 0.2330 0.5366 0.5366 A A A A A 1 N 1 S -0.042498 -0.000001 0.000000 0.000004 -0.000001 2 N 1 S -0.080982 -0.000003 0.000000 0.000006 -0.000001 3 N 1 X -0.019520 0.017912 -0.092437 0.020793 0.053291 4 N 1 Y 0.014153 0.101380 -0.004009 0.061029 -0.008664 5 N 1 Z 0.030340 -0.035797 -0.057605 -0.015114 0.038334 6 N 1 S 0.106305 -0.000004 0.000000 -0.000007 0.000000 7 N 1 X -0.028347 0.023603 -0.121800 0.040321 0.103363 8 N 1 Y 0.020555 0.133586 -0.005283 0.118353 -0.016804 9 N 1 Z 0.044060 -0.047169 -0.075904 -0.029304 0.074351 10 N 1 S 1.462769 0.000079 0.000011 0.000045 -0.000036 11 N 1 X -0.089165 0.116631 -0.601916 0.507906 1.302107 12 N 1 Y 0.064653 0.660126 -0.026102 1.490902 -0.211693 13 N 1 Z 0.138589 -0.233088 -0.375105 -0.369125 0.936618 14 N 1 XX -0.034709 -0.004416 0.004035 0.001029 -0.010768 15 N 1 YY -0.033611 0.006822 -0.000127 0.003347 -0.000277 16 N 1 ZZ -0.037993 -0.002417 -0.003910 -0.004374 0.011044 17 N 1 XY 0.001943 0.000271 0.004696 -0.006730 0.014134 18 N 1 XZ 0.004164 -0.002846 -0.002075 0.011081 0.003794 19 N 1 YZ -0.003020 -0.000344 0.002965 0.014919 0.006254 20 N 1 XXX -0.000885 -0.005555 0.029052 -0.000377 0.009042 21 N 1 YYY -0.002910 -0.030319 0.001201 0.013977 -0.001878 22 N 1 ZZZ -0.000103 0.012817 0.020627 0.002795 -0.007149 23 N 1 XXY 0.006974 -0.013950 -0.001390 0.009795 0.002332 24 N 1 XXZ -0.000426 0.005820 0.004119 0.005016 0.020782 25 N 1 YYX -0.003000 -0.000369 0.012377 0.013006 0.008627 26 N 1 YYZ 0.005146 0.001642 0.007892 -0.016811 0.009226 27 N 1 ZZX 0.001239 -0.004515 0.012327 -0.001431 0.007627 28 N 1 ZZY -0.000930 -0.015205 0.002540 0.003946 -0.004427 29 N 1 XYZ 0.009734 0.001819 0.000949 0.006105 -0.002841 30 H 2 S -0.023098 0.010459 -0.000319 0.074830 -0.011318 31 H 2 S 0.006585 -0.173108 0.005269 1.692692 -0.256047 32 H 2 S -0.734553 1.955326 -0.059522 -0.291241 0.044043 33 H 2 X -0.000486 -0.007904 0.000916 0.027334 0.012267 34 H 2 Y 0.000737 -0.020359 0.000626 0.064267 -0.009557 35 H 2 Z 0.000749 0.012741 0.000043 -0.038458 0.016294 36 H 3 S -0.023094 -0.004951 0.009209 -0.047211 -0.059140 37 H 3 S 0.006583 0.081999 -0.152567 -1.067991 -1.337927 38 H 3 S -0.734507 -0.926163 1.723193 0.183684 0.230060 39 H 3 X -0.000852 -0.007810 0.014967 0.029752 0.045190 40 H 3 Y 0.000231 -0.007163 0.011974 0.039737 0.025050 41 H 3 Z 0.000750 -0.005625 0.011378 0.017031 0.037978 42 H 4 S -0.023094 -0.005501 -0.008890 -0.027606 0.070457 43 H 4 S 0.006581 0.091128 0.147300 -0.624531 1.593970 44 H 4 S -0.734499 -1.029256 -1.663684 0.107405 -0.274069 45 H 4 X -0.000325 0.009495 0.016238 -0.011336 0.059842 46 H 4 Y 0.000236 -0.007696 -0.011209 0.030288 -0.034563 47 H 4 Z 0.001086 0.005319 0.008596 -0.011821 0.030101 11 12 13 14 15 0.6399 0.8127 0.9625 0.9625 1.0332 A A A A A 1 N 1 S -0.041803 0.002341 -0.000007 0.000002 0.097072 2 N 1 S -0.064690 0.006687 -0.000010 0.000002 0.134593 3 N 1 X 0.001412 0.153816 -0.077131 -0.263686 -0.001137 4 N 1 Y -0.001029 -0.111582 -0.295604 0.015881 0.000798 5 N 1 Z -0.002191 -0.239059 0.088346 -0.177074 0.001777 6 N 1 S 0.144566 -0.042344 0.000112 -0.000028 -1.410039 7 N 1 X -0.005963 0.278504 -0.142736 -0.487965 -0.000140 8 N 1 Y 0.004342 -0.202031 -0.547035 0.029388 0.000075 9 N 1 Z 0.009269 -0.432847 0.163490 -0.327685 0.000231 10 N 1 S 2.534252 0.319904 -0.000457 0.000113 4.362805 11 N 1 X -0.442966 -0.603477 0.416018 1.422048 -0.213364 12 N 1 Y 0.321584 0.437729 1.594217 -0.085641 0.154929 13 N 1 Z 0.688456 0.937927 -0.476531 0.954976 0.331572 14 N 1 XX 0.047173 0.013454 0.026523 -0.003062 -0.178214 15 N 1 YY 0.050971 0.019091 -0.026094 0.002460 -0.166735 16 N 1 ZZ 0.035791 -0.003382 -0.000400 0.000594 -0.212561 17 N 1 XY 0.006727 0.009965 -0.014348 0.048166 0.020316 18 N 1 XZ 0.014431 0.021346 0.033026 -0.002072 0.043548 19 N 1 YZ -0.010457 -0.015487 0.030273 0.028297 -0.031579 20 N 1 XXX -0.001371 0.090243 -0.044946 -0.135775 -0.027725 21 N 1 YYY -0.015901 -0.068382 -0.150341 0.008223 -0.010826 22 N 1 ZZZ 0.000038 -0.146701 0.051033 -0.102365 0.041533 23 N 1 XXY 0.032260 -0.023797 -0.062413 0.003851 0.067217 24 N 1 XXZ -0.000858 -0.066908 0.023757 -0.024999 0.017402 25 N 1 YYX -0.013015 0.038236 -0.008027 -0.054031 -0.035106 26 N 1 YYZ 0.022429 -0.058924 0.006330 -0.035243 0.058547 27 N 1 ZZX 0.000943 0.048295 -0.017721 -0.058039 -0.012409 28 N 1 ZZY -0.000824 -0.035066 -0.065719 0.002838 0.008740 29 N 1 XYZ 0.040643 0.013991 0.004519 -0.000525 0.071782 30 H 2 S -0.058430 0.007414 -0.020685 0.001299 -0.010135 31 H 2 S -1.638626 0.020375 -0.078905 0.004938 -0.719783 32 H 2 S 0.271440 -0.152101 1.307842 -0.082200 -0.520489 33 H 2 X -0.040918 0.004507 0.052043 -0.052406 -0.094744 34 H 2 Y -0.084320 -0.074872 0.114457 -0.007691 -0.188697 35 H 2 Z 0.065386 -0.005878 -0.090060 -0.025719 0.151300 36 H 3 S -0.058440 0.007413 0.011466 0.017258 -0.010144 37 H 3 S -1.638916 0.020429 0.043973 0.066013 -0.719787 38 H 3 S 0.271345 -0.152080 -0.725061 -1.091569 -0.520712 39 H 3 X 0.067374 0.072506 0.063190 0.068142 0.149748 40 H 3 Y 0.065424 0.019156 0.010101 0.099573 0.149402 41 H 3 Z 0.065179 -0.006032 0.074793 0.055880 0.150810 42 H 4 S -0.058441 0.007412 0.009214 -0.018556 -0.010146 43 H 4 S -1.638912 0.020436 0.035366 -0.071053 -0.719775 44 H 4 S 0.271329 -0.152076 -0.582704 1.173746 -0.520763 45 H 4 X -0.088390 -0.025277 -0.083709 0.091953 -0.201903 46 H 4 Y 0.063862 0.018173 -0.003829 -0.098366 0.145875 47 H 4 Z -0.034313 -0.068493 -0.020853 0.042168 -0.073802 16 17 18 19 20 1.3917 1.3917 1.7895 1.8969 1.8992 A A A A A 1 N 1 S 0.000000 0.000000 0.000000 0.027320 0.000066 2 N 1 S 0.000000 0.000000 0.000000 0.019385 0.000047 3 N 1 X 0.015266 0.013924 0.000001 -0.039513 -0.000829 4 N 1 Y -0.010845 0.019450 0.000000 0.028690 -0.004642 5 N 1 Z 0.014881 -0.000115 0.000001 0.061406 0.001884 6 N 1 S -0.000003 0.000012 0.000000 -0.655978 -0.001589 7 N 1 X 0.026185 0.023877 0.000007 -0.012497 -0.005252 8 N 1 Y -0.018600 0.033359 -0.000003 0.009152 -0.033687 9 N 1 Z 0.025520 -0.000192 0.000006 0.019420 0.012433 10 N 1 S -0.000021 0.000017 0.000000 1.121219 0.003001 11 N 1 X 0.223277 0.203671 -0.000030 -0.346139 0.189025 12 N 1 Y -0.158563 0.284385 0.000030 0.247691 1.228452 13 N 1 Z 0.217686 -0.001706 -0.000033 0.538159 -0.449542 14 N 1 XX 0.093513 0.173388 -0.000002 -0.167467 0.128809 15 N 1 YY 0.100378 -0.174653 -0.000001 -0.130540 -0.134308 16 N 1 ZZ -0.193894 0.001277 0.000004 -0.275502 0.004132 17 N 1 XY 0.015591 0.066120 -0.000005 0.064336 -0.088335 18 N 1 XZ -0.083687 -0.035140 0.000004 0.136985 0.153585 19 N 1 YZ 0.059550 -0.049180 -0.000001 -0.099973 0.118051 20 N 1 XXX 0.018605 -0.003218 0.028284 -0.008937 0.017406 21 N 1 YYY 0.001286 -0.001412 -0.001227 0.056493 -0.009167 22 N 1 ZZZ 0.023445 -0.000268 -0.000073 -0.003324 0.001218 23 N 1 XXY -0.033681 0.001023 -0.021875 -0.091228 -0.027787 24 N 1 XXZ -0.006662 -0.015419 0.034620 -0.003322 0.005833 25 N 1 YYX 0.019270 0.003223 -0.054832 0.032831 -0.009504 26 N 1 YYZ 0.005349 0.015554 -0.034510 -0.057079 0.017880 27 N 1 ZZX -0.013302 0.029296 0.016899 0.020882 -0.024494 28 N 1 ZZY 0.009980 0.040286 0.023515 -0.014628 -0.029441 29 N 1 XYZ 0.020656 -0.005961 0.013299 -0.093540 0.004535 30 H 2 S 0.016654 -0.029239 -0.000005 0.006974 -0.299870 31 H 2 S -0.158878 0.278954 0.000022 -0.222844 1.214333 32 H 2 S 0.003563 -0.006256 0.000001 -0.048489 -0.075703 33 H 2 X -0.181466 -0.386621 0.544329 0.342921 0.190151 34 H 2 Y -0.187326 0.321820 0.005451 -0.073734 -0.445111 35 H 2 Z -0.381539 0.219458 0.347677 -0.535778 -0.224650 36 H 3 S 0.016995 0.029043 0.000005 0.005867 0.135751 37 H 3 S -0.162168 -0.277104 0.000001 -0.218380 -0.550522 38 H 3 S 0.003624 0.006209 0.000010 -0.048814 0.034086 39 H 3 X 0.125512 0.424990 -0.165831 0.178078 -0.064284 40 H 3 Y 0.227111 -0.269445 0.517903 -0.302567 -0.460530 41 H 3 Z -0.384723 -0.215018 -0.348454 -0.537049 0.421819 42 H 4 S -0.033648 0.000201 -0.000001 0.005836 0.164184 43 H 4 S 0.321074 -0.001895 -0.000023 -0.218251 -0.665778 44 H 4 S -0.007186 0.000051 -0.000010 -0.048829 0.041233 45 H 4 X -0.166921 -0.241699 -0.378469 0.416677 -0.330360 46 H 4 Y 0.118518 -0.336309 -0.523392 -0.300204 -0.432926 47 H 4 Z 0.548945 -0.002722 0.000813 -0.384696 0.290179 21 22 23 24 25 1.8993 2.2229 2.2641 2.2642 2.4735 A A A A A 1 N 1 S 0.000002 0.008027 -0.000001 -0.000005 0.000005 2 N 1 S 0.000002 0.067626 -0.000006 -0.000031 0.000001 3 N 1 X -0.004319 0.002296 0.112220 -0.019969 0.022086 4 N 1 Y -0.000299 -0.001701 0.006752 -0.122657 0.146150 5 N 1 Z -0.002631 -0.003544 0.069056 0.044424 -0.054046 6 N 1 S -0.000051 0.294275 -0.000018 -0.000068 0.000046 7 N 1 X -0.030890 -0.078667 0.015080 -0.002735 0.117806 8 N 1 Y -0.002153 0.057256 0.000936 -0.016704 0.780000 9 N 1 Z -0.018867 0.122224 0.009255 0.006008 -0.288333 10 N 1 S 0.000081 2.660176 -0.000212 -0.000890 -0.000531 11 N 1 X 1.125990 -0.332017 -0.032072 0.005734 0.100920 12 N 1 Y 0.078433 0.241013 -0.001907 0.034777 0.667537 13 N 1 Z 0.687948 0.515996 -0.019810 -0.012800 -0.246895 14 N 1 XX 0.011704 0.383306 0.169327 0.225988 0.208990 15 N 1 YY -0.003511 0.474987 -0.003705 -0.118603 -0.276756 16 N 1 ZZ -0.008237 0.108398 -0.165703 -0.107758 0.067653 17 N 1 XY 0.215833 0.162361 -0.508894 -0.280280 -0.079499 18 N 1 XZ 0.002448 0.348496 -0.105522 0.382021 0.192400 19 N 1 YZ 0.147329 -0.252483 -0.353607 0.395936 0.097872 20 N 1 XXX -0.016646 -0.055035 -0.096714 -0.020492 -0.089187 21 N 1 YYY -0.001173 -0.065869 -0.007040 0.108566 0.354755 22 N 1 ZZZ -0.001652 0.071589 -0.010053 -0.006741 -0.030208 23 N 1 XXY 0.019668 0.217228 0.010474 0.087198 0.311304 24 N 1 XXZ -0.018307 0.026369 -0.105374 -0.012702 -0.054488 25 N 1 YYX -0.030088 -0.102271 -0.094669 0.052082 0.165891 26 N 1 YYZ -0.018367 0.172724 -0.055161 -0.090171 -0.299266 27 N 1 ZZX -0.011232 -0.013848 -0.058281 0.025673 0.114903 28 N 1 ZZY -0.022532 0.009238 -0.017994 0.075788 0.279397 29 N 1 XYZ -0.010884 0.255522 -0.008729 0.015131 0.036286 30 H 2 S -0.016425 0.631516 0.034478 -0.752942 -0.340557 31 H 2 S 0.066502 -2.238173 -0.066185 1.448453 2.249452 32 H 2 S -0.004150 0.265836 0.029785 -0.649700 -0.305972 33 H 2 X -0.538666 -0.168503 -0.328128 -0.078598 0.612756 34 H 2 Y -0.029883 -0.567872 -0.018679 0.336060 1.099871 35 H 2 Z -0.362966 0.272666 -0.215839 0.084288 -0.953450 36 H 3 S 0.267926 0.631903 -0.669163 0.346091 0.152824 37 H 3 S -1.085623 -2.239518 1.287545 -0.665314 -1.009701 38 H 3 S 0.067480 0.266203 -0.577514 0.298831 0.137393 39 H 3 X -0.497441 0.487279 -0.347917 0.066119 0.433386 40 H 3 Y 0.246807 0.338813 0.104945 0.300582 0.260207 41 H 3 Z 0.058596 0.271411 -0.013623 -0.232178 0.532156 42 H 4 S -0.251500 0.632035 0.634509 0.405939 0.187423 43 H 4 S 1.019073 -2.239850 -1.220798 -0.780558 -1.238700 44 H 4 S -0.063339 0.266326 0.547656 0.350481 0.168507 45 H 4 X -0.189668 -0.455971 -0.172767 0.163368 -0.787855 46 H 4 Y -0.302378 0.329347 -0.137245 0.290415 0.350635 47 H 4 Z -0.444623 -0.331119 -0.292932 -0.187998 -0.210824 26 27 28 29 30 2.4735 2.5250 3.0479 3.0479 3.2896 A A A A A 1 N 1 S 0.000003 -0.038341 -0.000001 0.000002 -0.073524 2 N 1 S 0.000003 -0.041935 -0.000002 0.000003 -0.163179 3 N 1 X -0.134166 -0.077180 0.077095 0.087508 -0.111058 4 N 1 Y -0.009929 0.055999 0.110836 -0.059304 0.080453 5 N 1 Z -0.081705 0.119930 -0.002114 0.083971 0.172664 6 N 1 S -0.000035 0.696303 0.000055 -0.000067 1.135923 7 N 1 X -0.716074 -0.194986 0.233177 0.264691 -0.334616 8 N 1 Y -0.052979 0.141578 0.335208 -0.179359 0.242503 9 N 1 Z -0.436043 0.302909 -0.006380 0.253975 0.520202 10 N 1 S -0.000117 1.572003 0.000078 -0.000115 2.712455 11 N 1 X -0.612731 -0.340458 0.450128 0.510939 -0.252702 12 N 1 Y -0.045358 0.246968 0.647011 -0.346196 0.183107 13 N 1 Z -0.373139 0.529044 -0.012340 0.490301 0.392884 14 N 1 XX -0.114945 0.176279 -0.815481 -0.566345 0.155331 15 N 1 YY 0.011232 0.100096 0.840413 -0.460540 0.342801 16 N 1 ZZ 0.103668 0.403739 -0.024903 1.026847 -0.403535 17 N 1 XY -0.285705 -0.134596 -0.317850 0.112270 0.331034 18 N 1 XZ 0.048174 -0.288331 0.295137 0.381160 0.708618 19 N 1 YZ -0.189906 0.209143 0.424288 -0.258349 -0.514363 20 N 1 XXX -0.329639 0.029945 -0.057490 -0.046777 0.089788 21 N 1 YYY -0.028228 -0.117248 -0.054019 0.029310 -0.047637 22 N 1 ZZZ -0.044125 0.004111 0.002400 -0.098383 -0.209774 23 N 1 XXY 0.058997 0.170234 -0.009324 0.018968 -0.061774 24 N 1 XXZ -0.343390 0.008693 0.040530 0.027211 -0.106598 25 N 1 YYX -0.337600 -0.056902 0.021089 -0.021621 0.053140 26 N 1 YYZ -0.193536 0.099576 -0.041511 0.015937 -0.083457 27 N 1 ZZX -0.199170 -0.056589 -0.025524 -0.008204 0.129642 28 N 1 ZZY -0.093586 0.040370 -0.035491 0.004468 -0.093886 29 N 1 XYZ -0.043983 0.158000 0.015965 -0.015962 0.041189 30 H 2 S 0.020048 -0.113511 0.062511 -0.034179 -0.312138 31 H 2 S -0.132197 -0.895706 0.589360 -0.322221 -1.172909 32 H 2 S 0.018009 -0.043857 0.142499 -0.077919 -0.128912 33 H 2 X 0.143194 -0.021734 -0.275183 -0.420551 -0.336029 34 H 2 Y -0.062800 -0.877373 0.488238 -0.272682 -0.690814 35 H 2 Z 0.170521 0.047865 -0.106764 -0.306380 0.536968 36 H 3 S -0.304629 -0.113551 -0.060880 -0.037031 -0.312019 37 H 3 S 2.013813 -0.895928 -0.573835 -0.349189 -1.172769 38 H 3 S -0.273843 -0.043826 -0.138731 -0.084426 -0.128772 39 H 3 X -0.742944 0.826590 0.543618 0.152115 0.551357 40 H 3 Y -0.898697 0.295750 -0.130513 0.478665 0.536404 41 H 3 Z -0.805732 0.046224 0.120325 -0.302324 0.535016 42 H 4 S 0.284589 -0.113521 -0.001674 0.071246 -0.311972 43 H 4 S -1.881416 -0.896222 -0.015638 0.671595 -1.172699 44 H 4 S 0.255841 -0.043790 -0.003784 0.162359 -0.128722 45 H 4 X -0.970427 -0.393781 -0.352539 0.172922 -0.724735 46 H 4 Y 0.845317 0.283639 -0.478640 -0.141285 0.523552 47 H 4 Z -0.320780 -0.733228 -0.011299 0.517071 -0.280080 31 32 33 34 35 3.4095 3.4095 3.7916 4.0932 4.0932 A A A A A 1 N 1 S -0.000028 0.000006 -0.044936 -0.000004 0.000001 2 N 1 S -0.000066 0.000014 -0.121232 -0.000010 0.000002 3 N 1 X 0.070663 0.331618 0.229172 -0.044796 -0.155733 4 N 1 Y 0.365273 0.007587 -0.166232 -0.174411 0.008579 5 N 1 Z -0.124907 0.209806 -0.356180 0.052586 -0.104205 6 N 1 S 0.000489 -0.000094 0.705983 0.000128 -0.000027 7 N 1 X 0.201439 0.945447 0.486024 -0.041045 -0.142555 8 N 1 Y 1.041352 0.021624 -0.352496 -0.159744 0.007851 9 N 1 Z -0.356083 0.598158 -0.755395 0.048187 -0.095391 10 N 1 S 0.000905 -0.000183 1.224509 0.000094 -0.000031 11 N 1 X 0.118753 0.557365 0.096376 -0.003874 -0.013419 12 N 1 Y 0.613910 0.012747 -0.069879 -0.015058 0.000736 13 N 1 Z -0.209921 0.352630 -0.149792 0.004547 -0.008985 14 N 1 XX 0.508794 0.050553 -0.059482 0.066177 -0.170086 15 N 1 YY -0.541572 0.008311 -0.007278 0.018337 0.003551 16 N 1 ZZ 0.032777 -0.058860 -0.215541 -0.084523 0.166535 17 N 1 XY -0.292463 0.840780 0.092329 -0.144193 0.273354 18 N 1 XZ 0.583979 -0.030351 0.197866 0.210383 0.072505 19 N 1 YZ 0.461007 0.543964 -0.143513 0.262898 0.155985 20 N 1 XXX -0.031040 -0.535050 -0.581930 0.525858 0.971516 21 N 1 YYY -0.577991 -0.014383 0.388560 0.964158 -0.054366 22 N 1 ZZZ 0.150302 -0.251565 1.084791 -0.623017 1.237857 23 N 1 XXY -0.344913 0.044455 0.252116 0.206823 -0.076784 24 N 1 XXZ 0.082478 -0.283092 0.518289 -0.330449 -0.545288 25 N 1 YYX -0.130115 -0.340683 -0.285428 -0.384027 0.104857 26 N 1 YYZ 0.213498 -0.215227 0.444304 0.593538 0.019619 27 N 1 ZZX -0.109768 -0.262569 -0.489613 0.166435 0.288087 28 N 1 ZZY -0.334770 -0.055388 0.355107 0.399358 0.056269 29 N 1 XYZ -0.016499 -0.027115 -0.130979 -0.253377 0.048569 30 H 2 S 0.424001 0.004986 -0.095844 -0.076964 0.004487 31 H 2 S 0.420582 0.004997 -0.571497 0.962249 -0.056097 32 H 2 S 0.356597 0.004181 -0.021602 -0.296678 0.017299 33 H 2 X 0.228878 0.196727 -0.095773 0.167185 -0.127710 34 H 2 Y 0.516630 0.008040 -0.370058 0.617614 -0.037192 35 H 2 Z -0.371459 0.119542 0.155763 -0.286565 -0.058637 36 H 3 S -0.207898 -0.369794 -0.095894 0.042324 0.064353 37 H 3 S -0.206594 -0.367000 -0.571553 -0.529797 -0.805380 38 H 3 S -0.174756 -0.310976 -0.021631 0.163317 0.248286 39 H 3 X 0.153858 0.394215 0.321674 0.323131 0.425929 40 H 3 Y 0.348451 0.242849 0.207220 0.104237 0.362359 41 H 3 Z 0.072552 0.382388 0.154910 0.217552 0.193531 42 H 4 S -0.216501 0.364888 -0.095904 0.034553 -0.068828 43 H 4 S -0.215135 0.362229 -0.571567 -0.432607 0.861533 44 H 4 S -0.181990 0.306826 -0.021635 0.133352 -0.265585 45 H 4 X -0.147504 0.512896 -0.278725 -0.290610 0.396265 46 H 4 Y 0.350931 -0.225634 0.201200 0.055773 -0.363423 47 H 4 Z -0.116886 0.196424 -0.228588 -0.165417 0.329816 36 37 38 39 40 4.2408 4.4956 4.4956 4.6295 4.6490 A A A A A 1 N 1 S -0.014264 0.000001 -0.000001 0.000000 -0.117817 2 N 1 S -0.039729 0.000002 -0.000005 0.000000 -0.457016 3 N 1 X 0.056848 -0.018376 -0.053674 0.000005 0.009585 4 N 1 Y -0.041250 -0.060836 0.006024 -0.000002 -0.006945 5 N 1 Z -0.088354 0.016590 -0.037354 0.000004 -0.014900 6 N 1 S 0.210357 0.000028 0.000006 0.000000 1.181434 7 N 1 X 0.119472 -0.005226 -0.015173 -0.000006 0.062362 8 N 1 Y -0.086657 -0.017244 0.001700 -0.000005 -0.045287 9 N 1 Z -0.185687 0.004728 -0.010572 -0.000002 -0.096911 10 N 1 S 0.944962 -0.000059 0.000045 0.000000 0.801601 11 N 1 X -0.166048 0.135791 0.396863 -0.000095 0.017129 12 N 1 Y 0.120501 0.449726 -0.044561 -0.000027 -0.012444 13 N 1 Z 0.258059 -0.122589 0.276171 -0.000048 -0.026632 14 N 1 XX -0.053023 0.072935 0.085690 0.000019 -1.151100 15 N 1 YY -0.080505 -0.116617 0.013209 -0.000009 -1.148912 16 N 1 ZZ 0.029116 0.043698 -0.098934 -0.000009 -1.157523 17 N 1 XY -0.048620 0.028121 0.031851 0.000039 0.003833 18 N 1 XZ -0.104122 0.006834 -0.051362 0.000013 0.008141 19 N 1 YZ 0.075566 -0.032518 0.024620 0.000048 -0.005942 20 N 1 XXX -0.782796 0.690141 0.456263 -0.499676 0.097521 21 N 1 YYY 0.858505 1.061072 -0.119912 0.021639 -0.318999 22 N 1 ZZZ 0.422601 -0.081707 0.191470 0.001356 -0.169903 23 N 1 XXY -0.293587 -0.035196 0.833318 0.386389 0.435586 24 N 1 XXZ 0.047044 0.142841 0.403384 -0.611704 -0.086487 25 N 1 YYX -0.134441 0.125594 -0.231040 0.968852 -0.138585 26 N 1 YYZ 0.187689 -0.269653 -0.127821 0.609816 0.247476 27 N 1 ZZX 0.668838 -0.789613 0.384013 -0.298559 0.050841 28 N 1 ZZY -0.483884 -0.521221 -0.758319 -0.415402 -0.038958 29 N 1 XYZ 0.253913 0.327255 -0.466449 -0.234942 0.582680 30 H 2 S 0.027467 -0.080964 0.008768 0.000019 -0.316859 31 H 2 S -0.475728 0.762022 -0.082513 -0.000021 0.589905 32 H 2 S -0.003911 -0.059349 0.006420 -0.000002 -0.240881 33 H 2 X 0.100082 0.282749 -0.329065 -0.360261 0.089392 34 H 2 Y -0.361255 -0.005771 -0.002378 -0.003602 0.283477 35 H 2 Z -0.151000 -0.513016 -0.135103 -0.230094 -0.144397 36 H 3 S 0.027458 0.048041 0.065705 -0.000043 -0.316819 37 H 3 S -0.475880 -0.452407 -0.618700 0.000122 0.590045 38 H 3 S -0.003900 0.035236 0.048172 -0.000002 -0.240915 39 H 3 X 0.374257 0.011711 -0.137060 0.109830 -0.241477 40 H 3 Y 0.017869 -0.050873 0.408663 -0.342929 -0.174053 41 H 3 Z -0.151509 0.445609 0.287537 0.230632 -0.143773 42 H 4 S 0.027459 0.032870 -0.074468 0.000024 -0.316809 43 H 4 S -0.475888 -0.309517 0.701170 -0.000101 0.590059 44 H 4 S -0.003903 0.024104 -0.054596 0.000004 -0.240923 45 H 4 X -0.020127 -0.354237 0.291653 0.250544 0.234444 46 H 4 Y 0.013915 -0.141099 -0.386700 0.346575 -0.169279 47 H 4 Z -0.403401 0.121424 -0.273899 -0.000486 0.160218 41 42 43 44 45 5.2875 5.2877 6.1674 11.9810 12.0773 A A A A A 1 N 1 S -0.000023 0.000005 0.113390 -0.005659 -0.000001 2 N 1 S -0.000086 0.000019 0.466059 -0.018120 -0.000003 3 N 1 X -0.066176 -0.222728 0.052283 1.627264 -1.078865 4 N 1 Y -0.249948 0.014475 -0.037965 -1.180424 -2.992972 5 N 1 Z 0.074111 -0.150070 -0.081248 -2.529055 0.702782 6 N 1 S 0.000382 -0.000082 -1.289833 0.024130 -0.000022 7 N 1 X -0.006300 -0.020969 -0.066641 -5.383867 3.554859 8 N 1 Y -0.023720 0.001359 0.048479 3.905467 9.861830 9 N 1 Z 0.007061 -0.014135 0.103537 8.367480 -2.315674 10 N 1 S -0.000070 0.000016 0.880273 -0.233401 -0.000011 11 N 1 X 0.016621 0.055915 -0.099527 0.121191 -0.094245 12 N 1 Y 0.062730 -0.003635 0.072209 -0.087910 -0.261454 13 N 1 Z -0.018624 0.037682 0.154681 -0.188353 0.061394 14 N 1 XX 0.548607 -0.211115 1.587159 -0.106342 -0.087233 15 N 1 YY -0.467295 0.050736 1.729537 -0.119064 0.073243 16 N 1 ZZ -0.081949 0.160520 1.160858 -0.068312 0.013932 17 N 1 XY -0.388743 1.138953 0.252048 -0.022499 0.049328 18 N 1 XZ 0.800243 0.022151 0.540478 -0.048216 -0.140789 19 N 1 YZ 0.799058 0.659316 -0.391812 0.034971 -0.154646 20 N 1 XXX -0.026945 0.984554 -0.176652 2.952701 -1.972589 21 N 1 YYY 1.080741 -0.053653 -0.205666 -2.120439 -5.562447 22 N 1 ZZZ -0.112161 0.222951 0.180400 -4.573612 1.285259 23 N 1 XXY 0.789243 -0.184270 0.686053 -0.998275 -2.516350 24 N 1 XXZ -0.039680 0.901338 0.053396 -2.041860 0.561700 25 N 1 YYX 0.522883 0.801690 -0.323868 1.336200 -0.946357 26 N 1 YYZ -0.690845 0.583736 0.547854 -2.079737 0.645774 27 N 1 ZZX 0.299954 0.525433 0.018196 1.302453 -0.907894 28 N 1 ZZY 0.732239 0.084150 -0.015923 -0.944612 -2.506778 29 N 1 XYZ 0.121605 0.064436 0.863620 -0.066231 -0.018052 30 H 2 S 1.273548 -0.085399 -0.914354 0.081400 -0.228474 31 H 2 S 0.620178 -0.041606 -0.659508 0.114124 -0.180047 32 H 2 S -0.000219 0.000019 -0.000357 0.009802 -0.038719 33 H 2 X 0.382837 -0.030450 -0.252362 0.023672 -0.091616 34 H 2 Y 0.933391 -0.062642 -0.694234 0.101122 -0.218525 35 H 2 Z -0.614739 0.038179 0.406027 -0.038652 0.157165 36 H 3 S -0.710651 -1.060359 -0.914811 0.081415 0.148561 37 H 3 S -0.345983 -0.516359 -0.659739 0.114132 0.117062 38 H 3 S 0.000115 0.000200 -0.000339 0.009798 0.025166 39 H 3 X 0.429268 0.637929 0.581019 -0.088675 -0.121877 40 H 3 Y 0.363080 0.549936 0.458147 -0.054239 -0.084170 41 H 3 Z 0.344082 0.507927 0.404458 -0.038415 -0.113317 42 H 4 S -0.562770 1.145731 -0.914894 0.081419 0.079984 43 H 4 S -0.273988 0.557914 -0.659780 0.114135 0.063025 44 H 4 S 0.000092 -0.000215 -0.000337 0.009798 0.013549 45 H 4 X -0.395008 0.796659 -0.617755 0.072902 0.093569 46 H 4 Y 0.279043 -0.578552 0.446150 -0.052618 -0.029998 47 H 4 Z -0.196439 0.399969 -0.361247 0.064792 0.034267 46 47 12.0773 41.0983 A A 1 N 1 S 0.000000 -2.228625 2 N 1 S 0.000001 2.652191 3 N 1 X -2.599730 -0.014387 4 N 1 Y 0.490572 0.010441 5 N 1 Z -1.901711 0.022359 6 N 1 S 0.000007 -1.034212 7 N 1 X 8.566071 0.035130 8 N 1 Y -1.616430 -0.025477 9 N 1 Z 6.266112 -0.054602 10 N 1 S 0.000000 -0.146734 11 N 1 X -0.227101 -0.016617 12 N 1 Y 0.042855 0.012055 13 N 1 Z -0.166126 0.025826 14 N 1 XX 0.052731 0.693144 15 N 1 YY -0.016113 0.714032 16 N 1 ZZ -0.036604 0.630678 17 N 1 XY -0.205255 0.036953 18 N 1 XZ 0.007362 0.079199 19 N 1 YZ -0.099300 -0.057438 20 N 1 XXX -4.832517 -0.060230 21 N 1 YYY 0.910834 0.011680 22 N 1 ZZZ -3.477352 0.084117 23 N 1 XXY 0.419934 0.079835 24 N 1 XXZ -1.651190 0.034915 25 N 1 YYX -2.192084 -0.050423 26 N 1 YYZ -1.616944 0.082646 27 N 1 ZZX -2.169883 -0.017029 28 N 1 ZZY 0.404605 0.012087 29 N 1 XYZ -0.000834 0.083359 30 H 2 S 0.039587 -0.106462 31 H 2 S 0.031198 -0.184934 32 H 2 S 0.006708 0.058946 33 H 2 X 0.043636 -0.053143 34 H 2 Y 0.038142 -0.145557 35 H 2 Z -0.009499 0.085492 36 H 3 S 0.178123 -0.106494 37 H 3 S 0.140362 -0.184967 38 H 3 S 0.030169 0.058958 39 H 3 X -0.133117 0.121716 40 H 3 Y -0.141569 0.096252 41 H 3 Z -0.108522 0.085139 42 H 4 S -0.217729 -0.106500 43 H 4 S -0.171568 -0.184973 44 H 4 S -0.036876 0.058961 45 H 4 X -0.199543 -0.129782 46 H 4 Y 0.157963 0.093730 47 H 4 Z -0.093397 -0.075503 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.11 TOTAL CPU TIME = 3.7 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 3.7 SECONDS, CPU UTILIZATION IS 99.73% ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -100.5176871649 TWO ELECTRON ENERGY = 31.9069739920 NUCLEAR REPULSION ENERGY = 12.4016883480 ------------------ TOTAL ENERGY = -56.2090248249 ELECTRON-ELECTRON POTENTIAL ENERGY = 31.9069739920 NUCLEUS-ELECTRON POTENTIAL ENERGY = -156.8797077514 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 12.4016883480 ------------------ TOTAL POTENTIAL ENERGY = -112.5710454114 TOTAL KINETIC ENERGY = 56.3620205864 VIRIAL RATIO (V/T) = 1.9972854813 --------------------------------------- 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 1.999883 1.454277 1.162700 1.162689 1.933391 2 0.000039 0.181887 0.016558 0.541675 0.022203 3 0.000039 0.181916 0.350337 0.207856 0.022203 4 0.000039 0.181920 0.470405 0.087780 0.022203 5 0.000000 0.000000 0.000000 0.000000 0.000000 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 N 1 S 1.09417 1.03762 2 N 1 S 0.90023 0.92045 3 N 1 X 0.25477 0.24157 4 N 1 Y 0.24354 0.23003 5 N 1 Z 0.28830 0.27588 6 N 1 S 0.81623 0.43432 7 N 1 X 0.58731 0.34424 8 N 1 Y 0.56866 0.33306 9 N 1 Z 0.64302 0.37685 10 N 1 S 0.67513 0.32981 11 N 1 X 0.46949 0.40672 12 N 1 Y 0.41112 0.37466 13 N 1 Z 0.64392 0.50246 14 N 1 XX 0.01060 0.15756 15 N 1 YY 0.01298 0.15977 16 N 1 ZZ -0.00034 0.14509 17 N 1 XY 0.00975 0.01764 18 N 1 XZ 0.00524 0.00871 19 N 1 YZ 0.00828 0.01406 20 N 1 XXX 0.01366 0.20784 21 N 1 YYY 0.01472 0.20225 22 N 1 ZZZ 0.00535 0.21679 23 N 1 XXY 0.00709 0.10775 24 N 1 XXZ 0.00634 0.11453 25 N 1 YYX 0.00830 0.11224 26 N 1 YYZ 0.00997 0.12069 27 N 1 ZZX 0.00133 0.09985 28 N 1 ZZY 0.00231 0.10067 29 N 1 XYZ 0.00146 0.00250 30 H 2 S 0.27529 0.23746 31 H 2 S 0.39699 0.34041 32 H 2 S 0.05146 0.13225 33 H 2 X 0.01045 0.02283 34 H 2 Y 0.01347 0.03395 35 H 2 Z 0.01471 0.03605 36 H 3 S 0.27531 0.23472 37 H 3 S 0.39698 0.33980 38 H 3 S 0.05144 0.13228 39 H 3 X 0.01253 0.03290 40 H 3 Y 0.01141 0.02471 41 H 3 Z 0.01469 0.03558 42 H 4 S 0.27531 0.23631 43 H 4 S 0.39697 0.34022 44 H 4 S 0.05144 0.13226 45 H 4 X 0.01466 0.03275 46 H 4 Y 0.01127 0.02435 47 H 4 Z 0.01270 0.03554 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 6.5453076 2 0.3892068 0.4386399 3 0.3892122 -0.0327427 0.4386232 4 0.3892136 -0.0327419 -0.0327420 0.4386174 5 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 N 7.712940 -0.712940 7.595605 -0.595605 2 H 0.762362 0.237638 0.802952 0.197048 3 H 0.762351 0.237649 0.800005 0.199995 4 H 0.762347 0.237653 0.801438 0.198562 5 X 0.000000 0.000000 0.000000 0.000000 ------------------------------- 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 0.973 0.946 1 3 0.973 0.946 1 4 0.973 0.946 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 N 2.837 2.837 0.000 2 H 0.947 0.947 0.000 3 H 0.947 0.947 0.000 4 H 0.947 0.947 0.000 5 X 0.000 0.000 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.551113 1.483170 -0.876281 0.00 (A.U.) DX DY DZ /D/ (DEBYE) -0.681085 0.494070 1.058547 1.352221 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 3.7 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 3.7 SECONDS, CPU UTILIZATION IS 100.00% ---- SURFACE MAPPING GEOMETRY ---- COORD 1= 0.650 COORD 2= 0.000 HAS ENERGY VALUE -56.209025 N 0.31579 0.76734 -0.50125 H 0.00210 -0.00410 0.00200 H 0.95080 1.30790 0.00000 H -0.41360 1.29420 -0.87150 0.75387 0.44960 -1.18213 ---------------------------------- ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z N 7.0 0.6443485814 1.4155449322 -1.0211932103 H 1.0 0.0039684246 -0.0077478765 0.0037794520 H 1.0 1.7967514691 2.4715725249 0.0000000000 H 1.0 -0.7815906685 2.4456832599 -1.6468962361 X 0.0 1.4246012675 0.8496200860 -2.2339078668 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 N 2 H 3 H 4 H 5 X 1 N 0.0000000 0.9880772 * 0.9880268 * 0.9880169 * 0.8197538 * 2 H 0.9880772 * 0.0000000 1.6190675 * 1.6190712 * 1.4741668 * 3 H 0.9880268 * 1.6190675 * 0.0000000 1.6190390 * 1.4740764 * 4 H 0.9880169 * 1.6190712 * 1.6190390 * 0.0000000 1.4740492 * 5 X 0.8197538 * 1.4741668 * 1.4740764 * 1.4740492 * 0.0000000 * ... LESS THAN 3.000 ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 3.7 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 3.7 SECONDS, CPU UTILIZATION IS 99.73% -------------------- 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 99271 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 = 34 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 214 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 776 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 2864 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC =13331 II,JST,KST,LST = 8 1 1 1 NREC = 2 INTLOC =11846 II,JST,KST,LST = 9 1 1 1 NREC = 3 INTLOC =11757 II,JST,KST,LST = 10 1 1 1 NREC = 4 INTLOC =13157 II,JST,KST,LST = 11 1 1 1 NREC = 8 INTLOC =12101 II,JST,KST,LST = 12 1 1 1 NREC = 10 INTLOC = 5447 II,JST,KST,LST = 13 1 1 1 NREC = 12 INTLOC = 792 II,JST,KST,LST = 14 1 1 1 NREC = 13 INTLOC =13247 II,JST,KST,LST = 15 1 1 1 NREC = 20 INTLOC = 4262 II,JST,KST,LST = 16 1 1 1 NREC = 22 INTLOC =11326 II,JST,KST,LST = 17 1 1 1 NREC = 25 INTLOC = 6101 II,JST,KST,LST = 18 1 1 1 NREC = 28 INTLOC = 3715 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 554760 37 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.07 TOTAL CPU TIME = 3.8 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 3.8 SECONDS, CPU UTILIZATION IS 99.74% -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 12.2277629595 MAXIT = 30 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T DENSITY MATRIX CONV= 1.00E-05 SOSCF WILL OPTIMIZE 210 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF STEP= 46961 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -56.2102367528 -56.2102367528 0.009571212 0.013542166 2 1 0 -56.2110551011 -0.0008183483 0.007727456 0.003071794 3 2 0 -56.2111424377 -0.0000873366 0.001323646 0.001065221 4 3 0 -56.2111508053 -0.0000083676 0.000742256 0.000316896 5 4 0 -56.2111517599 -0.0000009547 0.000150482 0.000066686 6 5 0 -56.2111518046 -0.0000000447 0.000031415 0.000014038 7 6 0 -56.2111518083 -0.0000000037 0.000009114 0.000004698 8 7 0 -56.2111518085 -0.0000000001 0.000002878 0.000001526 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.1 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -56.2111518085 AFTER 8 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -15.5167 -1.1413 -0.6358 -0.6358 -0.4149 A A A A A 1 N 1 S 0.557611 -0.107960 0.000000 0.000002 0.029866 2 N 1 S 0.467913 -0.176744 0.000000 0.000003 0.051840 3 N 1 X -0.001568 -0.015810 0.171337 0.063057 -0.129798 4 N 1 Y 0.001137 0.011475 -0.023892 0.195266 0.094160 5 N 1 Z 0.002437 0.024570 0.121393 -0.050567 0.201729 6 N 1 S 0.005825 0.469376 0.000001 -0.000007 -0.153293 7 N 1 X 0.002862 -0.026841 0.253406 0.093261 -0.190037 8 N 1 Y -0.002076 0.019481 -0.035336 0.288797 0.137861 9 N 1 Z -0.004449 0.041713 0.179540 -0.074788 0.295351 10 N 1 S 0.000373 0.344467 0.000003 -0.000018 -0.171909 11 N 1 X -0.000091 -0.011700 0.166961 0.061450 -0.242810 12 N 1 Y 0.000066 0.008490 -0.023282 0.190289 0.176145 13 N 1 Z 0.000141 0.018184 0.118293 -0.049279 0.377371 14 N 1 XX -0.000596 0.006844 -0.013967 0.007041 0.003106 15 N 1 YY -0.000609 0.008616 0.000640 -0.001441 0.001161 16 N 1 ZZ -0.000558 0.001544 0.013327 -0.005600 0.008919 17 N 1 XY -0.000023 0.003134 0.027229 -0.010769 -0.003440 18 N 1 XZ -0.000049 0.006719 0.003913 0.020195 -0.007369 19 N 1 YZ 0.000035 -0.004872 0.013410 0.024618 0.005347 20 N 1 XXX -0.001422 -0.000835 0.006629 0.000960 -0.006449 21 N 1 YYY 0.000964 -0.001673 -0.000975 0.008303 0.004403 22 N 1 ZZZ 0.002205 -0.000193 0.000793 -0.000340 0.004799 23 N 1 XXY 0.000589 0.004558 -0.000045 0.005047 0.002606 24 N 1 XXZ 0.000983 -0.000433 0.007248 0.000705 0.001150 25 N 1 YYX -0.000686 -0.002041 0.004661 0.004408 -0.003071 26 N 1 YYZ 0.001075 0.003493 0.004045 -0.005397 0.004912 27 N 1 ZZX -0.000633 0.001358 0.003885 0.000723 0.003681 28 N 1 ZZY 0.000459 -0.001006 -0.001079 0.003689 -0.002679 29 N 1 XYZ 0.000161 0.006864 -0.000506 0.001618 0.006618 30 H 2 S 0.000198 0.089779 0.022092 -0.167878 0.036467 31 H 2 S 0.000096 0.082981 0.031569 -0.239895 0.016157 32 H 2 S -0.000020 0.001919 0.011105 -0.084394 0.022702 33 H 2 X 0.000017 0.004623 0.013974 -0.005303 -0.010654 34 H 2 Y 0.000090 0.013510 0.001975 -0.013994 0.008291 35 H 2 Z -0.000028 -0.007450 0.006860 0.012309 0.016550 36 H 3 S 0.000198 0.089790 0.134344 0.103069 0.036465 37 H 3 S 0.000096 0.082987 0.191966 0.147280 0.016149 38 H 3 S -0.000020 0.001919 0.067526 0.051810 0.022695 39 H 3 X -0.000080 -0.011392 -0.006458 -0.010009 -0.011188 40 H 3 Y -0.000044 -0.008637 -0.016489 0.003137 0.007554 41 H 3 Z -0.000027 -0.007417 -0.003811 -0.013545 0.016552 42 H 4 S 0.000198 0.089792 -0.156434 0.064805 0.036465 43 H 4 S 0.000096 0.082988 -0.223530 0.092603 0.016148 44 H 4 S -0.000020 0.001919 -0.078628 0.032575 0.022694 45 H 4 X 0.000059 0.011641 -0.010445 0.014234 -0.010422 46 H 4 Y -0.000043 -0.008406 0.014922 0.007519 0.007562 47 H 4 Z 0.000062 0.007295 -0.005124 0.002102 0.017041 6 7 8 9 10 0.1586 0.2319 0.2319 0.5293 0.5294 A A A A A 1 N 1 S -0.042063 -0.000001 0.000000 0.000004 -0.000001 2 N 1 S -0.080020 -0.000003 -0.000001 0.000006 -0.000001 3 N 1 X -0.023186 0.020450 -0.094501 0.021769 0.057047 4 N 1 Y 0.016811 0.104171 -0.001856 0.065209 -0.008761 5 N 1 Z 0.036038 -0.035466 -0.059938 -0.016438 0.040796 6 N 1 S 0.106093 -0.000004 0.000000 -0.000010 0.000001 7 N 1 X -0.033396 0.027187 -0.125628 0.039110 0.102512 8 N 1 Y 0.024216 0.138485 -0.002468 0.117162 -0.015743 9 N 1 Z 0.051907 -0.047150 -0.079680 -0.029528 0.073308 10 N 1 S 1.435515 0.000087 0.000015 0.000073 -0.000041 11 N 1 X -0.105275 0.129274 -0.597424 0.464486 1.217605 12 N 1 Y 0.076336 0.658534 -0.011733 1.391551 -0.186999 13 N 1 Z 0.163629 -0.224208 -0.378922 -0.350675 0.870716 14 N 1 XX -0.034204 -0.004423 0.004112 -0.002041 -0.010726 15 N 1 YY -0.033447 0.006845 0.000016 0.006704 -0.000823 16 N 1 ZZ -0.036471 -0.002432 -0.004130 -0.004660 0.011548 17 N 1 XY 0.001341 -0.000001 0.004427 -0.005934 0.008836 18 N 1 XZ 0.002874 -0.002587 -0.002227 0.007649 0.004670 19 N 1 YZ -0.002084 -0.000146 0.002776 0.011722 0.003555 20 N 1 XXX -0.001463 -0.006017 0.027881 -0.002111 0.005504 21 N 1 YYY -0.002152 -0.029399 0.000524 0.008856 -0.001075 22 N 1 ZZZ 0.000286 0.011805 0.019953 0.003262 -0.008159 23 N 1 XXY 0.006523 -0.013399 -0.001415 0.007755 0.001223 24 N 1 XXZ -0.000339 0.005443 0.004393 0.004442 0.017573 25 N 1 YYX -0.003008 -0.000775 0.011915 0.011150 0.007237 26 N 1 YYZ 0.005125 0.001669 0.007628 -0.014581 0.007688 27 N 1 ZZX 0.001644 -0.004384 0.011840 -0.000685 0.005397 28 N 1 ZZY -0.001221 -0.014567 0.001912 0.003236 -0.002856 29 N 1 XYZ 0.009551 0.001571 0.000842 0.005115 -0.001897 30 H 2 S -0.023232 0.013911 -0.000122 0.077799 -0.011173 31 H 2 S 0.006114 -0.171526 0.001496 1.630599 -0.234214 32 H 2 S -0.727112 1.942760 -0.016953 -0.361901 0.051970 33 H 2 X -0.000728 -0.008143 -0.000121 0.023950 0.012285 34 H 2 Y 0.000803 -0.018324 0.000158 0.052422 -0.007372 35 H 2 Z 0.001127 0.013033 -0.000236 -0.033444 0.014848 36 H 3 S -0.023227 -0.006847 0.012100 -0.048570 -0.061783 37 H 3 S 0.006112 0.084476 -0.149312 -1.018048 -1.295079 38 H 3 S -0.727064 -0.956752 1.691031 0.225875 0.287279 39 H 3 X -0.000990 -0.007375 0.012917 0.023128 0.037093 40 H 3 Y 0.000441 -0.006488 0.011841 0.034830 0.020345 41 H 3 Z 0.001128 -0.006504 0.011245 0.013851 0.033744 42 H 4 S -0.023227 -0.007056 -0.011977 -0.029216 0.072955 43 H 4 S 0.006110 0.087070 0.147819 -0.612405 1.529288 44 H 4 S -0.727054 -0.986111 -1.674095 0.135864 -0.339210 45 H 4 X -0.000613 0.009368 0.015640 -0.008779 0.051034 46 H 4 Y 0.000445 -0.006524 -0.011441 0.027492 -0.028394 47 H 4 Z 0.001368 0.004138 0.007027 -0.009321 0.023211 11 12 13 14 15 0.6483 0.8114 0.9573 0.9573 1.0305 A A A A A 1 N 1 S -0.044121 0.002787 -0.000005 0.000002 0.095531 2 N 1 S -0.068026 0.007992 -0.000008 0.000002 0.131837 3 N 1 X -0.000148 0.154012 -0.078906 -0.262810 -0.002363 4 N 1 Y 0.000101 -0.111722 -0.295123 0.017961 0.001690 5 N 1 Z 0.000234 -0.239364 0.086976 -0.177480 0.003683 6 N 1 S 0.147234 -0.059235 0.000104 -0.000029 -1.432452 7 N 1 X -0.007527 0.278520 -0.146406 -0.487624 0.000558 8 N 1 Y 0.005473 -0.202038 -0.547584 0.033324 -0.000424 9 N 1 Z 0.011699 -0.432875 0.161381 -0.329301 -0.000856 10 N 1 S 2.488729 0.439289 -0.000441 0.000120 4.467632 11 N 1 X -0.519056 -0.612842 0.426473 1.420219 -0.270421 12 N 1 Y 0.376771 0.444510 1.594869 -0.097053 0.196309 13 N 1 Z 0.806703 0.952490 -0.470121 0.959130 0.420251 14 N 1 XX 0.047490 0.015812 0.024959 -0.006084 -0.182132 15 N 1 YY 0.050028 0.022140 -0.023045 0.002435 -0.173127 16 N 1 ZZ 0.039876 -0.003093 -0.001887 0.003642 -0.209094 17 N 1 XY 0.004496 0.011189 -0.015176 0.048390 0.015942 18 N 1 XZ 0.009654 0.023970 0.033524 -0.000769 0.034183 19 N 1 YZ -0.006991 -0.017390 0.032239 0.028021 -0.024783 20 N 1 XXX -0.004254 0.087472 -0.047689 -0.135980 -0.037346 21 N 1 YYY -0.013571 -0.067811 -0.152444 0.009470 -0.003548 22 N 1 ZZZ 0.002032 -0.142624 0.050294 -0.102730 0.052182 23 N 1 XXY 0.032740 -0.020186 -0.061685 0.001758 0.069777 24 N 1 XXZ -0.000430 -0.065169 0.023076 -0.026032 0.021359 25 N 1 YYX -0.014121 0.035939 -0.008637 -0.052838 -0.039178 26 N 1 YYZ 0.024166 -0.055166 0.006662 -0.034558 0.064923 27 N 1 ZZX 0.002802 0.047253 -0.015583 -0.058550 -0.011271 28 N 1 ZZY -0.002174 -0.034323 -0.063733 0.005619 0.007913 29 N 1 XYZ 0.042952 0.017515 0.003500 0.000810 0.076048 30 H 2 S -0.054221 0.008860 -0.023175 0.001621 -0.007058 31 H 2 S 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1.9025 A A A A A 1 N 1 S 0.000000 0.000000 0.000000 0.028616 0.000001 2 N 1 S 0.000000 0.000000 0.000000 0.022463 0.000001 3 N 1 X 0.018246 0.013277 0.000000 -0.035117 -0.000638 4 N 1 Y -0.009431 0.022418 -0.000001 0.025489 -0.004210 5 N 1 Z 0.016140 -0.001916 0.000001 0.054573 0.001567 6 N 1 S 0.000001 0.000009 0.000000 -0.659622 -0.000042 7 N 1 X 0.028900 0.021025 0.000005 -0.005514 -0.004295 8 N 1 Y -0.014938 0.035506 -0.000003 0.004000 -0.028571 9 N 1 Z 0.025559 -0.003028 0.000005 0.008570 0.010585 10 N 1 S -0.000026 0.000026 0.000000 1.390104 0.000391 11 N 1 X 0.248054 0.180522 -0.000026 -0.394807 0.169345 12 N 1 Y -0.128177 0.304660 0.000029 0.286309 1.129458 13 N 1 Z 0.219442 -0.026063 -0.000030 0.613610 -0.418039 14 N 1 XX 0.106075 0.166986 -0.000002 -0.154336 0.120770 15 N 1 YY 0.082741 -0.189131 -0.000001 -0.111947 -0.117874 16 N 1 ZZ -0.188814 0.022154 0.000003 -0.280859 -0.002905 17 N 1 XY 0.038986 0.063746 -0.000005 0.074908 -0.091833 18 N 1 XZ -0.089796 -0.015172 0.000004 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0.000007 -0.020141 20 N 1 XXX -0.792199 0.682261 0.517295 -0.488522 0.080158 21 N 1 YYY 0.875836 1.138389 -0.162211 0.021069 -0.299270 22 N 1 ZZZ 0.464882 -0.072865 0.186183 0.001289 -0.170605 23 N 1 XXY -0.310228 0.074938 0.794069 0.377470 0.427743 24 N 1 XXZ 0.071462 0.164426 0.507272 -0.597950 -0.091836 25 N 1 YYX -0.131054 0.191623 -0.146517 0.946880 -0.141024 26 N 1 YYZ 0.180530 -0.356937 -0.044057 0.596024 0.250908 27 N 1 ZZX 0.630492 -0.729479 0.452255 -0.291816 0.078422 28 N 1 ZZY -0.455912 -0.460392 -0.725691 -0.405810 -0.058950 29 N 1 XYZ 0.198459 0.327396 -0.463409 -0.229558 0.598291 30 H 2 S 0.021561 -0.032992 0.004623 0.000016 -0.321122 31 H 2 S -0.555981 0.804915 -0.112702 -0.000076 0.533192 32 H 2 S -0.007079 -0.085928 0.012025 0.000004 -0.233890 33 H 2 X 0.068369 0.299384 -0.327742 -0.340381 0.077655 34 H 2 Y -0.381680 0.046568 -0.009393 -0.003410 0.253728 35 H 2 Z -0.101039 -0.556039 -0.104731 -0.217345 -0.125557 36 H 3 S 0.021549 0.020458 0.026239 -0.000036 -0.321080 37 H 3 S -0.556178 -0.500002 -0.640758 0.000292 0.533339 38 H 3 S -0.007055 0.053379 0.068388 -0.000023 -0.233928 39 H 3 X 0.383824 0.030185 -0.101411 0.103787 -0.216882 40 H 3 Y 0.054503 -0.002720 0.434129 -0.324129 -0.153558 41 H 3 Z -0.101621 0.472385 0.310837 0.217818 -0.125017 42 H 4 S 0.021546 0.012471 -0.030850 0.000020 -0.321071 43 H 4 S -0.556167 -0.304822 0.753416 -0.000216 0.533361 44 H 4 S -0.007064 0.032541 -0.080417 0.000019 -0.233938 45 H 4 X -0.069924 -0.356767 0.357282 0.236701 0.206801 46 H 4 Y 0.049942 -0.125928 -0.414009 0.327581 -0.149313 47 H 4 Z -0.391431 0.104626 -0.257415 -0.000423 0.145605 41 42 43 44 45 5.2095 5.2097 6.0792 11.9874 12.0627 A A A A A 1 N 1 S -0.000025 0.000006 0.115013 -0.006472 -0.000001 2 N 1 S -0.000093 0.000022 0.471075 -0.020430 -0.000004 3 N 1 X -0.066462 -0.221584 0.061099 1.628171 -0.999155 4 N 1 Y -0.248814 0.015056 -0.044362 -1.180988 -3.003526 5 N 1 Z 0.073401 -0.149606 -0.094948 -2.530484 0.758880 6 N 1 S 0.000404 -0.000094 -1.380012 0.038130 -0.000018 7 N 1 X -0.027736 -0.092247 -0.063928 -5.387155 3.297590 8 N 1 Y -0.103761 0.006264 0.046501 3.907542 9.912761 9 N 1 Z 0.030637 -0.062289 0.099320 8.372658 -2.504596 10 N 1 S -0.000104 0.000023 1.024455 -0.294403 -0.000020 11 N 1 X 0.000491 0.001578 -0.135575 0.131802 -0.083528 12 N 1 Y 0.001747 -0.000107 0.098353 -0.095601 -0.251092 13 N 1 Z -0.000556 0.001078 0.210712 -0.204848 0.063443 14 N 1 XX 0.487217 -0.270011 1.566524 -0.118009 -0.074577 15 N 1 YY -0.374776 0.044676 1.691761 -0.130900 0.054870 16 N 1 ZZ -0.113121 0.225497 1.191468 -0.079479 0.019635 17 N 1 XY -0.396261 1.092021 0.221697 -0.022796 0.056696 18 N 1 XZ 0.776704 0.055507 0.475497 -0.048851 -0.133591 19 N 1 YZ 0.806803 0.626532 -0.344654 0.035434 -0.148575 20 N 1 XXX -0.115284 0.910282 -0.254059 2.964610 -1.815933 21 N 1 YYY 0.917796 -0.044681 -0.121941 -2.127331 -5.558808 22 N 1 ZZZ -0.106099 0.211164 0.253853 -4.588498 1.386906 23 N 1 XXY 0.787550 -0.307798 0.659168 -1.005026 -2.517834 24 N 1 XXZ -0.061010 0.815380 0.078168 -2.047780 0.613596 25 N 1 YYX 0.489181 0.821010 -0.338077 1.342673 -0.870678 26 N 1 YYZ -0.627764 0.595513 0.567337 -2.090089 0.681807 27 N 1 ZZX 0.418040 0.467032 0.044368 1.303269 -0.848417 28 N 1 ZZY 0.798566 0.197234 -0.034709 -0.945110 -2.515719 29 N 1 XYZ 0.064163 0.131227 0.854870 -0.073995 -0.012069 30 H 2 S 1.203954 -0.083866 -0.846695 0.086602 -0.207081 31 H 2 S 0.483510 -0.033708 -0.739191 0.142510 -0.153607 32 H 2 S 0.015439 -0.001070 0.003822 0.011412 -0.041387 33 H 2 X 0.369887 0.010461 -0.274684 0.032379 -0.092016 34 H 2 Y 0.850720 -0.058904 -0.682925 0.113590 -0.195977 35 H 2 Z -0.586929 0.064039 0.440795 -0.052481 0.153913 36 H 3 S -0.674537 -1.000862 -0.847157 0.086615 0.129126 37 H 3 S -0.270761 -0.401947 -0.739411 0.142519 0.095778 38 H 3 S -0.008662 -0.012815 0.003834 0.011407 0.025796 39 H 3 X 0.379394 0.582691 0.563326 -0.097804 -0.102833 40 H 3 Y 0.373898 0.493296 0.475877 -0.066439 -0.078455 41 H 3 Z 0.309257 0.500316 0.439227 -0.052203 -0.105381 42 H 4 S -0.529312 1.084705 -0.847251 0.086620 0.078035 43 H 4 S -0.212462 0.435584 -0.739452 0.142521 0.057882 44 H 4 S -0.006796 0.013891 0.003836 0.011406 0.015588 45 H 4 X -0.343265 0.760793 -0.642120 0.089422 0.091427 46 H 4 Y 0.295510 -0.526392 0.463817 -0.064560 -0.036460 47 H 4 Z -0.170727 0.349780 -0.330737 0.067387 0.030017 46 47 12.0627 41.0709 A A 1 N 1 S 0.000000 -2.228133 2 N 1 S 0.000001 2.650234 3 N 1 X -2.628500 -0.016363 4 N 1 Y 0.399927 0.011875 5 N 1 Z -1.877884 0.025430 6 N 1 S 0.000006 -1.049379 7 N 1 X 8.675011 0.042169 8 N 1 Y -1.319906 -0.030585 9 N 1 Z 6.197708 -0.065542 10 N 1 S 0.000002 -0.126129 11 N 1 X -0.219738 -0.021604 12 N 1 Y 0.033434 0.015672 13 N 1 Z -0.156989 0.033577 14 N 1 XX 0.058685 0.683245 15 N 1 YY -0.010980 0.701245 16 N 1 ZZ -0.047689 0.629406 17 N 1 XY -0.189943 0.031845 18 N 1 XZ -0.003827 0.068261 19 N 1 YZ -0.095591 -0.049501 20 N 1 XXX -4.870877 -0.073054 21 N 1 YYY 0.739191 0.024060 22 N 1 ZZZ -3.431438 0.099753 23 N 1 XXY 0.352346 0.078201 24 N 1 XXZ -1.616191 0.041183 25 N 1 YYX -2.212842 -0.053886 26 N 1 YYZ -1.590090 0.087720 27 N 1 ZZX -2.184009 -0.017158 28 N 1 ZZY 0.319203 0.012203 29 N 1 XYZ -0.007223 0.081321 30 H 2 S 0.029493 -0.096503 31 H 2 S 0.021879 -0.188125 32 H 2 S 0.005894 0.057013 33 H 2 X 0.035107 -0.055880 34 H 2 Y 0.028133 -0.139071 35 H 2 Z -0.007868 0.089674 36 H 3 S 0.164647 -0.096537 37 H 3 S 0.122126 -0.188160 38 H 3 S 0.032888 0.057027 39 H 3 X -0.120366 0.114706 40 H 3 Y -0.133634 0.096829 41 H 3 Z -0.111771 0.089333 42 H 4 S -0.194161 -0.096543 43 H 4 S -0.144015 -0.188167 44 H 4 S -0.038781 0.057030 45 H 4 X -0.186861 -0.130649 46 H 4 Y 0.146903 0.094369 47 H 4 Z -0.074771 -0.067385 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.11 TOTAL CPU TIME = 3.9 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 3.9 SECONDS, CPU UTILIZATION IS 99.74% ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -100.1886611097 TWO ELECTRON ENERGY = 31.7497463417 NUCLEAR REPULSION ENERGY = 12.2277629595 ------------------ TOTAL ENERGY = -56.2111518085 ELECTRON-ELECTRON POTENTIAL ENERGY = 31.7497463417 NUCLEUS-ELECTRON POTENTIAL ENERGY = -156.4806171253 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 12.2277629595 ------------------ TOTAL POTENTIAL ENERGY = -112.5031078241 TOTAL KINETIC ENERGY = 56.2919560156 VIRIAL RATIO (V/T) = 1.9985645514 --------------------------------------- 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 1.999878 1.456112 1.154246 1.154235 1.925287 2 0.000041 0.181273 0.017147 0.546724 0.024906 3 0.000041 0.181305 0.352900 0.210929 0.024904 4 0.000041 0.181310 0.475708 0.088112 0.024904 5 0.000000 0.000000 0.000000 0.000000 0.000000 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 N 1 S 1.09428 1.03804 2 N 1 S 0.90018 0.92077 3 N 1 X 0.25094 0.23780 4 N 1 Y 0.23999 0.22657 5 N 1 Z 0.28366 0.27121 6 N 1 S 0.82584 0.44409 7 N 1 X 0.57900 0.34011 8 N 1 Y 0.56063 0.32884 9 N 1 Z 0.63384 0.37277 10 N 1 S 0.68953 0.33976 11 N 1 X 0.46751 0.40786 12 N 1 Y 0.41113 0.37707 13 N 1 Z 0.63600 0.49964 14 N 1 XX 0.00995 0.15989 15 N 1 YY 0.01156 0.16101 16 N 1 ZZ 0.00049 0.14959 17 N 1 XY 0.00985 0.01782 18 N 1 XZ 0.00524 0.00879 19 N 1 YZ 0.00874 0.01485 20 N 1 XXX 0.01365 0.20563 21 N 1 YYY 0.01398 0.19830 22 N 1 ZZZ 0.00651 0.21575 23 N 1 XXY 0.00723 0.10730 24 N 1 XXZ 0.00599 0.11217 25 N 1 YYX 0.00825 0.11157 26 N 1 YYZ 0.00984 0.11992 27 N 1 ZZX 0.00163 0.09834 28 N 1 ZZY 0.00292 0.10097 29 N 1 XYZ 0.00140 0.00252 30 H 2 S 0.27154 0.23586 31 H 2 S 0.40435 0.34450 32 H 2 S 0.05556 0.13483 33 H 2 X 0.01065 0.02247 34 H 2 Y 0.01315 0.03208 35 H 2 Z 0.01484 0.03487 36 H 3 S 0.27156 0.23369 37 H 3 S 0.40433 0.34399 38 H 3 S 0.05554 0.13486 39 H 3 X 0.01206 0.03080 40 H 3 Y 0.01176 0.02442 41 H 3 Z 0.01482 0.03442 42 H 4 S 0.27156 0.23589 43 H 4 S 0.40433 0.34459 44 H 4 S 0.05554 0.13484 45 H 4 X 0.01509 0.03218 46 H 4 Y 0.01162 0.02419 47 H 4 Z 0.01194 0.03257 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 6.5345558 2 0.3850630 0.4538867 3 0.3850691 -0.0344300 0.4538676 4 0.3850708 -0.0344292 -0.0344292 0.4538607 5 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 N 7.689759 -0.689759 7.588967 -0.588967 2 H 0.770091 0.229909 0.804595 0.195405 3 H 0.770078 0.229922 0.802182 0.197818 4 H 0.770073 0.229927 0.804256 0.195744 5 X 0.000000 0.000000 0.000000 0.000000 ------------------------------- 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 0.988 0.947 1 3 0.988 0.947 1 4 0.988 0.947 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 N 2.841 2.841 0.000 2 H 0.949 0.949 0.000 3 H 0.949 0.949 0.000 4 H 0.949 0.949 0.000 5 X 0.000 0.000 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.590253 1.454781 -0.937114 0.00 (A.U.) DX DY DZ /D/ (DEBYE) -0.778483 0.564726 1.209923 1.545596 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 3.9 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 3.9 SECONDS, CPU UTILIZATION IS 99.74% ---- SURFACE MAPPING GEOMETRY ---- COORD 1= 0.700 COORD 2= 0.000 HAS ENERGY VALUE -56.211152 N 0.34097 0.74907 -0.54039 H 0.00210 -0.00410 0.00200 H 0.95080 1.30790 0.00000 H -0.41360 1.29420 -0.87150 0.75387 0.44960 -1.18213 ---------------------------------- ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z N 7.0 0.6919392530 1.3810269562 -1.0951614337 H 1.0 0.0039684246 -0.0077478765 0.0037794520 H 1.0 1.7967514691 2.4715725249 0.0000000000 H 1.0 -0.7815906685 2.4456832599 -1.6468962361 X 0.0 1.4246012675 0.8496200860 -2.2339078668 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 N 2 H 3 H 4 H 5 X 1 N 0.0000000 1.0053909 * 1.0053363 * 1.0053246 * 0.7697538 * 2 H 1.0053909 * 0.0000000 1.6190675 * 1.6190712 * 1.4741668 * 3 H 1.0053363 * 1.6190675 * 0.0000000 1.6190390 * 1.4740764 * 4 H 1.0053246 * 1.6190712 * 1.6190390 * 0.0000000 1.4740492 * 5 X 0.7697538 * 1.4741668 * 1.4740764 * 1.4740492 * 0.0000000 * ... LESS THAN 3.000 ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 3.9 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 3.9 SECONDS, CPU UTILIZATION IS 99.74% -------------------- 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 99271 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 = 34 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 214 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 776 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 2864 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC =13331 II,JST,KST,LST = 8 1 1 1 NREC = 2 INTLOC =11846 II,JST,KST,LST = 9 1 1 1 NREC = 3 INTLOC =11757 II,JST,KST,LST = 10 1 1 1 NREC = 4 INTLOC =13157 II,JST,KST,LST = 11 1 1 1 NREC = 8 INTLOC =12101 II,JST,KST,LST = 12 1 1 1 NREC = 10 INTLOC = 5447 II,JST,KST,LST = 13 1 1 1 NREC = 12 INTLOC = 792 II,JST,KST,LST = 14 1 1 1 NREC = 13 INTLOC =13247 II,JST,KST,LST = 15 1 1 1 NREC = 20 INTLOC = 4262 II,JST,KST,LST = 16 1 1 1 NREC = 22 INTLOC =11327 II,JST,KST,LST = 17 1 1 1 NREC = 25 INTLOC = 6102 II,JST,KST,LST = 18 1 1 1 NREC = 28 INTLOC = 3716 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 554761 37 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.07 TOTAL CPU TIME = 4.0 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 4.0 SECONDS, CPU UTILIZATION IS 99.50% -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 12.0341063427 MAXIT = 30 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T DENSITY MATRIX CONV= 1.00E-05 SOSCF WILL OPTIMIZE 210 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF STEP= 46961 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -56.2106563122 -56.2106563122 0.011739099 0.012751201 2 1 0 -56.2114707965 -0.0008144843 0.008589644 0.003318498 3 2 0 -56.2115658370 -0.0000950405 0.000995630 0.001012543 4 3 0 -56.2115739481 -0.0000081110 0.000661358 0.000331772 5 4 0 -56.2115749426 -0.0000009946 0.000144903 0.000059471 6 5 0 -56.2115749829 -0.0000000403 0.000032691 0.000014321 7 6 0 -56.2115749868 -0.0000000039 0.000008202 0.000004590 8 7 0 -56.2115749870 -0.0000000001 0.000002694 0.000001415 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.1 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -56.2115749870 AFTER 8 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -15.5256 -1.1379 -0.6251 -0.6251 -0.4225 A A A A A 1 N 1 S 0.557652 -0.107438 0.000000 0.000002 0.033632 2 N 1 S 0.467967 -0.175991 0.000000 0.000003 0.058316 3 N 1 X -0.001741 -0.017235 0.170237 0.062951 -0.128190 4 N 1 Y 0.001263 0.012509 -0.024054 0.194086 0.092993 5 N 1 Z 0.002706 0.026784 0.120761 -0.050082 0.199230 6 N 1 S 0.005576 0.469054 0.000001 -0.000008 -0.174208 7 N 1 X 0.003201 -0.029144 0.251575 0.093029 -0.187155 8 N 1 Y -0.002322 0.021152 -0.035547 0.286820 0.135769 9 N 1 Z -0.004975 0.045293 0.178459 -0.074012 0.290873 10 N 1 S 0.000303 0.345895 0.000004 -0.000020 -0.196274 11 N 1 X -0.000094 -0.012932 0.168408 0.062279 -0.237860 12 N 1 Y 0.000069 0.009384 -0.023795 0.192013 0.172551 13 N 1 Z 0.000147 0.020098 0.119463 -0.049548 0.369678 14 N 1 XX -0.000533 0.006374 -0.015858 0.005503 0.003032 15 N 1 YY -0.000548 0.007737 0.000309 0.000991 0.000732 16 N 1 ZZ -0.000486 0.002294 0.015548 -0.006493 0.009903 17 N 1 XY -0.000028 0.002412 0.026822 -0.011424 -0.004067 18 N 1 XZ -0.000059 0.005172 0.004997 0.020255 -0.008712 19 N 1 YZ 0.000043 -0.003750 0.012951 0.025517 0.006321 20 N 1 XXX -0.001600 -0.001192 0.006705 0.000933 -0.006341 21 N 1 YYY 0.001100 -0.001145 -0.000948 0.007998 0.004184 22 N 1 ZZZ 0.002473 0.000155 0.001465 -0.000618 0.005168 23 N 1 XXY 0.000632 0.004168 -0.000553 0.004973 0.002835 24 N 1 XXZ 0.001102 -0.000309 0.006407 0.000372 0.001413 25 N 1 YYX -0.000759 -0.002003 0.004671 0.003932 -0.003127 26 N 1 YYZ 0.001188 0.003404 0.003935 -0.004648 0.005007 27 N 1 ZZX -0.000703 0.001477 0.003682 0.001233 0.003043 28 N 1 ZZY 0.000509 -0.001090 -0.000626 0.004076 -0.002217 29 N 1 XYZ 0.000151 0.006494 -0.000192 0.001225 0.006318 30 H 2 S 0.000193 0.088700 0.022069 -0.165708 0.041198 31 H 2 S 0.000122 0.083580 0.032595 -0.244748 0.021980 32 H 2 S -0.000019 0.002275 0.011960 -0.089812 0.026776 33 H 2 X 0.000019 0.005059 0.014656 -0.006199 -0.010139 34 H 2 Y 0.000089 0.013631 0.001984 -0.013849 0.008984 35 H 2 Z -0.000031 -0.008135 0.006981 0.013912 0.015732 36 H 3 S 0.000193 0.088712 0.132477 0.101963 0.041196 37 H 3 S 0.000122 0.083587 0.195657 0.150594 0.021970 38 H 3 S -0.000019 0.002274 0.071790 0.055259 0.026768 39 H 3 X -0.000079 -0.011371 -0.005987 -0.009879 -0.011685 40 H 3 Y -0.000046 -0.009090 -0.017529 0.002972 0.006846 41 H 3 Z -0.000031 -0.008101 -0.004812 -0.014780 0.015737 42 H 4 S 0.000193 0.088714 -0.154544 0.063741 0.041195 43 H 4 S 0.000122 0.083588 -0.228246 0.094141 0.021969 44 H 4 S -0.000019 0.002274 -0.083747 0.034544 0.026767 45 H 4 X 0.000062 0.012259 -0.011468 0.015042 -0.009463 46 H 4 Y -0.000045 -0.008853 0.015941 0.007687 0.006868 47 H 4 Z 0.000059 0.006993 -0.004155 0.001692 0.017157 6 7 8 9 10 0.1553 0.2305 0.2305 0.5208 0.5208 A A A A A 1 N 1 S -0.041574 -0.000001 0.000000 0.000003 -0.000001 2 N 1 S -0.078958 -0.000003 0.000001 0.000006 -0.000001 3 N 1 X -0.026879 0.023230 0.096909 0.022819 0.060771 4 N 1 Y 0.019489 0.107384 -0.000466 0.069374 -0.008944 5 N 1 Z 0.041778 -0.035176 0.062571 -0.017707 0.043279 6 N 1 S 0.105929 -0.000003 0.000000 -0.000013 0.000003 7 N 1 X -0.038395 0.031188 0.130099 0.038365 0.102192 8 N 1 Y 0.027841 0.144163 -0.000626 0.116644 -0.015040 9 N 1 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-0.500167 0.185155 -0.286237 -0.741019 46 H 4 Y 0.313559 0.360596 0.237759 -0.406706 0.535626 47 H 4 Z -0.155059 -0.732615 -0.295459 -0.178446 -0.155729 31 32 33 34 35 3.3633 3.3633 3.8265 4.1202 4.1202 A A A A A 1 N 1 S -0.000015 0.000004 -0.047716 0.000012 0.000007 2 N 1 S -0.000035 0.000009 -0.131631 0.000034 0.000020 3 N 1 X 0.086719 0.335572 0.216636 -0.051154 -0.153336 4 N 1 Y 0.373371 -0.008260 -0.157136 -0.173399 0.015805 5 N 1 Z -0.118396 0.219750 -0.336699 0.048147 -0.105991 6 N 1 S 0.000268 -0.000064 0.666266 -0.000067 -0.000105 7 N 1 X 0.234946 0.909280 0.452067 -0.069425 -0.207880 8 N 1 Y 1.011653 -0.022385 -0.327856 -0.235128 0.021434 9 N 1 Z -0.320772 0.595440 -0.702626 0.065378 -0.143678 10 N 1 S 0.000477 -0.000117 1.375540 -0.000802 -0.000364 11 N 1 X 0.180958 0.700210 0.029202 -0.002580 -0.008064 12 N 1 Y 0.779089 -0.017235 -0.021147 -0.009313 0.000797 13 N 1 Z -0.247066 0.458542 -0.045394 0.002343 -0.005699 14 N 1 XX 0.385780 -0.203864 -0.098881 -0.010432 -0.257222 15 N 1 YY -0.286604 0.023397 -0.060295 0.131624 -0.009069 16 N 1 ZZ -0.099166 0.180467 -0.214246 -0.121054 0.266349 17 N 1 XY -0.345553 0.842212 0.068242 -0.160446 0.249876 18 N 1 XZ 0.607060 0.070604 0.146268 0.207657 0.113738 19 N 1 YZ 0.616538 0.514173 -0.106077 0.302478 0.122247 20 N 1 XXX -0.072847 -0.524844 -0.514463 0.588685 0.930983 21 N 1 YYY -0.571273 0.010859 0.306115 0.956191 -0.095078 22 N 1 ZZZ 0.149905 -0.277502 1.059034 -0.572751 1.266247 23 N 1 XXY -0.318676 0.047304 0.293340 0.174920 -0.054254 24 N 1 XXZ 0.073313 -0.247851 0.520772 -0.350408 -0.555266 25 N 1 YYX -0.120923 -0.306387 -0.280071 -0.397624 0.086196 26 N 1 YYZ 0.169747 -0.204262 0.438678 0.613660 -0.031053 27 N 1 ZZX -0.106679 -0.248386 -0.561220 0.144610 0.274149 28 N 1 ZZY -0.315545 -0.030890 0.406876 0.362193 0.015946 29 N 1 XYZ -0.011735 -0.020630 -0.145948 -0.247622 0.043913 30 H 2 S 0.381641 -0.011897 -0.059872 -0.075392 0.007550 31 H 2 S 0.575647 -0.017918 -0.647358 0.840496 -0.084034 32 H 2 S 0.368324 -0.011490 -0.012143 -0.259825 0.026045 33 H 2 X 0.266160 0.063089 -0.115880 0.141083 -0.174132 34 H 2 Y 0.553671 -0.016535 -0.368052 0.565790 -0.058191 35 H 2 Z -0.420504 0.058682 0.187215 -0.264776 -0.075634 36 H 3 S -0.201252 -0.324654 -0.059928 0.044176 0.061446 37 H 3 S -0.303675 -0.489662 -0.647419 -0.492610 -0.685357 38 H 3 S -0.194158 -0.313289 -0.012173 0.152472 0.212006 39 H 3 X 0.215471 0.388835 0.313511 0.325724 0.370100 40 H 3 Y 0.281839 0.325664 0.225748 0.068775 0.355107 41 H 3 Z 0.182913 0.381682 0.186344 0.231462 0.147248 42 H 4 S -0.180632 0.336608 -0.059940 0.031094 -0.068993 43 H 4 S -0.272555 0.507722 -0.647437 -0.346744 0.769928 44 H 4 S -0.174257 0.324801 -0.012179 0.107359 -0.238046 45 H 4 X -0.227958 0.529677 -0.304076 -0.282571 0.357517 46 H 4 Y 0.256791 -0.333290 0.219558 -0.008382 -0.353879 47 H 4 Z -0.108734 0.202420 -0.208133 -0.139833 0.311271 36 37 38 39 40 4.1262 4.4760 4.4761 4.5126 4.5999 A A A A A 1 N 1 S -0.023772 -0.000001 0.000000 0.000000 -0.115513 2 N 1 S -0.068240 -0.000003 -0.000002 0.000000 -0.443747 3 N 1 X 0.072274 -0.038662 -0.100004 0.000083 0.013924 4 N 1 Y -0.052610 -0.114450 0.015873 0.000025 -0.010088 5 N 1 Z -0.112430 0.028564 -0.071761 0.000042 -0.021645 6 N 1 S 0.283308 0.000072 -0.000016 0.000000 1.246583 7 N 1 X 0.147003 -0.044336 -0.114575 0.000090 0.059876 8 N 1 Y -0.106853 -0.131199 0.018187 0.000026 -0.043468 9 N 1 Z -0.228619 0.032774 -0.082231 0.000046 -0.093049 10 N 1 S 1.325826 -0.000066 0.000042 0.000000 0.944113 11 N 1 X -0.208829 0.119074 0.308128 -0.000293 0.006012 12 N 1 Y 0.151511 0.352514 -0.048909 -0.000099 -0.004372 13 N 1 Z 0.324554 -0.087971 0.221108 -0.000142 -0.009347 14 N 1 XX -0.095323 0.127236 -0.047488 0.000030 -1.081510 15 N 1 YY -0.121743 -0.116351 0.021651 0.000013 -1.068922 16 N 1 ZZ -0.015885 -0.010880 0.025819 -0.000043 -1.118992 17 N 1 XY -0.047070 -0.062985 0.264347 -0.000129 0.022232 18 N 1 XZ -0.100473 0.179419 -0.015233 -0.000054 0.047526 19 N 1 YZ 0.073301 0.186376 0.135650 -0.000124 -0.034533 20 N 1 XXX -0.805954 0.647143 0.584804 -0.477664 0.055062 21 N 1 YYY 0.894486 1.192741 -0.177001 0.020402 -0.273370 22 N 1 ZZZ 0.519611 -0.066820 0.174180 0.001193 -0.161815 23 N 1 XXY -0.319777 0.165760 0.731521 0.368452 0.421360 24 N 1 XXZ 0.101996 0.174270 0.605124 -0.584475 -0.093400 25 N 1 YYX -0.132228 0.262195 -0.053365 0.924996 -0.146506 26 N 1 YYZ 0.180748 -0.433723 0.038381 0.582352 0.259048 27 N 1 ZZX 0.583741 -0.657880 0.491220 -0.285180 0.105766 28 N 1 ZZY -0.421521 -0.367058 -0.688082 -0.396136 -0.078769 29 N 1 XYZ 0.143722 0.330996 -0.440878 -0.224169 0.615545 30 H 2 S 0.018956 0.013442 -0.001984 0.000006 -0.321733 31 H 2 S -0.636236 0.812115 -0.120214 -0.000195 0.451606 32 H 2 S -0.007896 -0.109114 0.016146 0.000022 -0.225599 33 H 2 X 0.034943 0.320488 -0.305824 -0.319839 0.062387 34 H 2 Y -0.397291 0.085949 -0.015318 -0.003223 0.216317 35 H 2 Z -0.048565 -0.585773 -0.078349 -0.204105 -0.101068 36 H 3 S 0.019030 -0.008486 -0.010665 -0.000005 -0.321692 37 H 3 S -0.637464 -0.510104 -0.643241 0.000653 0.451753 38 H 3 S -0.007554 0.068539 0.086410 -0.000079 -0.225641 39 H 3 X 0.388888 0.042485 -0.071602 0.097542 -0.186106 40 H 3 Y 0.091541 0.040745 0.442358 -0.304821 -0.127297 41 H 3 Z -0.048842 0.480706 0.343014 0.204449 -0.100630 42 H 4 S 0.018988 -0.005028 0.012668 -0.000001 -0.321683 43 H 4 S -0.637041 -0.301916 0.763408 -0.000459 0.451785 44 H 4 S -0.007691 0.040566 -0.102557 0.000057 -0.225653 45 H 4 X -0.120281 -0.351709 0.406735 0.222341 0.171369 46 H 4 Y 0.086220 -0.093148 -0.431697 0.308064 -0.123722 47 H 4 Z -0.374004 0.096803 -0.243685 -0.000324 0.127699 41 42 43 44 45 5.1351 5.1353 5.9846 11.9937 12.0460 A A A A A 1 N 1 S -0.000026 0.000007 0.116549 -0.007105 -0.000002 2 N 1 S -0.000098 0.000025 0.475689 -0.022189 -0.000005 3 N 1 X -0.065776 -0.217835 0.069571 1.629090 -0.963520 4 N 1 Y -0.244708 0.015262 -0.050510 -1.181463 -3.005507 5 N 1 Z 0.071927 -0.147291 -0.108113 -2.531960 0.782491 6 N 1 S 0.000421 -0.000104 -1.481030 0.055938 -0.000011 7 N 1 X -0.046559 -0.153987 -0.054738 -5.391520 3.184719 8 N 1 Y -0.173142 0.010785 0.039822 3.910070 9.934077 9 N 1 Z 0.050917 -0.104126 0.085038 8.379600 -2.586370 10 N 1 S -0.000147 0.000034 1.198686 -0.362418 -0.000044 11 N 1 X -0.012199 -0.040505 -0.182030 0.145567 -0.077524 12 N 1 Y -0.045534 0.002841 0.132049 -0.105572 -0.241826 13 N 1 Z 0.013322 -0.027369 0.282915 -0.226245 0.062958 14 N 1 XX 0.424784 -0.308385 1.541317 -0.125717 -0.062249 15 N 1 YY -0.291210 0.038212 1.648394 -0.137960 0.038772 16 N 1 ZZ -0.134291 0.270355 1.220565 -0.089140 0.023382 17 N 1 XY -0.391305 1.023797 0.189545 -0.021646 0.058308 18 N 1 XZ 0.736082 0.080483 0.406640 -0.046376 -0.123952 19 N 1 YZ 0.789607 0.582983 -0.294691 0.033646 -0.140871 20 N 1 XXX -0.198429 0.828501 -0.323504 2.977076 -1.743034 21 N 1 YYY 0.747823 -0.034103 -0.046076 -2.135085 -5.540131 22 N 1 ZZZ -0.102516 0.204037 0.326201 -4.604560 1.429187 23 N 1 XXY 0.774114 -0.425078 0.633630 -1.010674 -2.511254 24 N 1 XXZ -0.084322 0.713550 0.104519 -2.054295 0.636629 25 N 1 YYX 0.444855 0.828054 -0.350293 1.348928 -0.831796 26 N 1 YYZ -0.551641 0.596847 0.583763 -2.100037 0.689783 27 N 1 ZZX 0.528717 0.403254 0.059770 1.304623 -0.824011 28 N 1 ZZY 0.854245 0.306675 -0.045688 -0.945921 -2.515389 29 N 1 XYZ 0.004782 0.195891 0.837905 -0.080015 -0.006419 30 H 2 S 1.127442 -0.080633 -0.771338 0.087791 -0.183925 31 H 2 S 0.353603 -0.025325 -0.834396 0.173707 -0.128917 32 H 2 S 0.035081 -0.002502 0.009026 0.012794 -0.043862 33 H 2 X 0.349814 0.047118 -0.297091 0.041263 -0.089967 34 H 2 Y 0.769192 -0.054298 -0.672012 0.124020 -0.173610 35 H 2 Z -0.548446 0.085319 0.475703 -0.066554 0.148368 36 H 3 S -0.633495 -0.936223 -0.771796 0.087796 0.112573 37 H 3 S -0.198491 -0.293626 -0.834605 0.173711 0.078914 38 H 3 S -0.019728 -0.029110 0.009032 0.012785 0.026833 39 H 3 X 0.331921 0.529734 0.545980 -0.104938 -0.087478 40 H 3 Y 0.376565 0.434397 0.493808 -0.078163 -0.074178 41 H 3 Z 0.270641 0.482268 0.474131 -0.066234 -0.098285 42 H 4 S -0.493870 1.016838 -0.771896 0.087801 0.071448 43 H 4 S -0.154728 0.318853 -0.834646 0.173714 0.050089 44 H 4 S -0.015379 0.031620 0.009033 0.012784 0.017029 45 H 4 X -0.291673 0.715162 -0.666755 0.105317 0.085538 46 H 4 Y 0.305471 -0.470624 0.481677 -0.076053 -0.038885 47 H 4 Z -0.148730 0.306018 -0.300485 0.068066 0.024558 46 47 12.0460 41.0367 A A 1 N 1 S 0.000000 -2.227508 2 N 1 S 0.000001 2.647733 3 N 1 X -2.638702 -0.017907 4 N 1 Y 0.360156 0.012995 5 N 1 Z -1.865825 0.027829 6 N 1 S 0.000004 -1.065261 7 N 1 X 8.721659 0.048905 8 N 1 Y -1.190417 -0.035473 9 N 1 Z 6.167084 -0.076010 10 N 1 S 0.000007 -0.107003 11 N 1 X -0.212310 -0.026927 12 N 1 Y 0.028979 0.019534 13 N 1 Z -0.150125 0.041851 14 N 1 XX 0.062904 0.671384 15 N 1 YY -0.007885 0.686297 16 N 1 ZZ -0.054996 0.626771 17 N 1 XY -0.173123 0.026383 18 N 1 XZ -0.010751 0.056563 19 N 1 YZ -0.088266 -0.041013 20 N 1 XXX -4.874868 -0.083233 21 N 1 YYY 0.662865 0.034418 22 N 1 ZZZ -3.407321 0.112721 23 N 1 XXY 0.325751 0.075902 24 N 1 XXZ -1.590174 0.046528 25 N 1 YYX -2.215702 -0.056245 26 N 1 YYZ -1.573356 0.091063 27 N 1 ZZX -2.182931 -0.017928 28 N 1 ZZY 0.277977 0.012784 29 N 1 XYZ -0.012119 0.077860 30 H 2 S 0.023738 -0.085477 31 H 2 S 0.016639 -0.189765 32 H 2 S 0.005660 0.054964 33 H 2 X 0.028711 -0.057922 34 H 2 Y 0.022579 -0.131286 35 H 2 Z -0.008228 0.092748 36 H 3 S 0.147475 -0.085511 37 H 3 S 0.103368 -0.189801 38 H 3 S 0.035150 0.054977 39 H 3 X -0.106078 0.106677 40 H 3 Y -0.123781 0.096335 41 H 3 Z -0.110861 0.092422 42 H 4 S -0.171237 -0.085518 43 H 4 S -0.120025 -0.189809 44 H 4 S -0.040809 0.054981 45 H 4 X -0.174370 -0.130070 46 H 4 Y 0.135561 0.093963 47 H 4 Z -0.058915 -0.058798 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.12 TOTAL CPU TIME = 4.1 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 4.3 SECONDS, CPU UTILIZATION IS 94.91% ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -99.8187889466 TWO ELECTRON ENERGY = 31.5731076169 NUCLEAR REPULSION ENERGY = 12.0341063427 ------------------ TOTAL ENERGY = -56.2115749870 ELECTRON-ELECTRON POTENTIAL ENERGY = 31.5731076169 NUCLEUS-ELECTRON POTENTIAL ENERGY = -156.0335973389 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 12.0341063427 ------------------ TOTAL POTENTIAL ENERGY = -112.4263833792 TOTAL KINETIC ENERGY = 56.2148083923 VIRIAL RATIO (V/T) = 1.9999424813 --------------------------------------- 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 1.999873 1.458311 1.146730 1.146720 1.913956 2 0.000042 0.180539 0.017665 0.551218 0.028684 3 0.000042 0.180572 0.355170 0.213670 0.028680 4 0.000042 0.180578 0.480436 0.088393 0.028680 5 0.000000 0.000000 0.000000 0.000000 0.000000 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 N 1 S 1.09440 1.03848 2 N 1 S 0.90012 0.92109 3 N 1 X 0.24678 0.23371 4 N 1 Y 0.23618 0.22288 5 N 1 Z 0.27843 0.26594 6 N 1 S 0.83680 0.45513 7 N 1 X 0.57004 0.33550 8 N 1 Y 0.55217 0.32423 9 N 1 Z 0.62342 0.36794 10 N 1 S 0.70498 0.35060 11 N 1 X 0.46609 0.40939 12 N 1 Y 0.41216 0.38005 13 N 1 Z 0.62727 0.49674 14 N 1 XX 0.00937 0.16265 15 N 1 YY 0.01025 0.16279 16 N 1 ZZ 0.00136 0.15443 17 N 1 XY 0.00978 0.01769 18 N 1 XZ 0.00521 0.00877 19 N 1 YZ 0.00904 0.01537 20 N 1 XXX 0.01362 0.20327 21 N 1 YYY 0.01331 0.19439 22 N 1 ZZZ 0.00764 0.21454 23 N 1 XXY 0.00725 0.10641 24 N 1 XXZ 0.00561 0.10955 25 N 1 YYX 0.00806 0.11041 26 N 1 YYZ 0.00954 0.11858 27 N 1 ZZX 0.00195 0.09671 28 N 1 ZZY 0.00346 0.10098 29 N 1 XYZ 0.00130 0.00250 30 H 2 S 0.26705 0.23412 31 H 2 S 0.41193 0.34896 32 H 2 S 0.06049 0.13793 33 H 2 X 0.01083 0.02210 34 H 2 Y 0.01287 0.03010 35 H 2 Z 0.01498 0.03362 36 H 3 S 0.26707 0.23249 37 H 3 S 0.41191 0.34855 38 H 3 S 0.06047 0.13796 39 H 3 X 0.01165 0.02861 40 H 3 Y 0.01208 0.02411 41 H 3 Z 0.01496 0.03322 42 H 4 S 0.26707 0.23509 43 H 4 S 0.41191 0.34932 44 H 4 S 0.06046 0.13794 45 H 4 X 0.01549 0.03156 46 H 4 Y 0.01193 0.02399 47 H 4 Z 0.01126 0.02960 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 6.5258114 2 0.3799208 0.4703296 3 0.3799275 -0.0360516 0.4703085 4 0.3799296 -0.0360507 -0.0360507 0.4703005 5 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 N 7.665589 -0.665589 7.580720 -0.580720 2 H 0.778148 0.221852 0.806837 0.193163 3 H 0.778134 0.221866 0.804941 0.195059 4 H 0.778129 0.221871 0.807502 0.192498 5 X 0.000000 0.000000 0.000000 0.000000 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 1.005 0.948 1 3 1.005 0.948 1 4 1.005 0.948 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 N 2.845 2.845 0.000 2 H 0.951 0.951 0.000 3 H 0.951 0.951 0.000 4 H 0.951 0.951 0.000 5 X 0.000 0.000 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.629392 1.426393 -0.997947 0.00 (A.U.) DX DY DZ /D/ (DEBYE) -0.865588 0.627916 1.345303 1.718535 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.05 TOTAL CPU TIME = 4.2 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 4.4 SECONDS, CPU UTILIZATION IS 93.47% ---- SURFACE MAPPING GEOMETRY ---- COORD 1= 0.750 COORD 2= 0.000 HAS ENERGY VALUE -56.211575 N 0.36616 0.73081 -0.57953 H 0.00210 -0.00410 0.00200 H 0.95080 1.30790 0.00000 H -0.41360 1.29420 -0.87150 0.75387 0.44960 -1.18213 ---------------------------------- ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z N 7.0 0.7395299247 1.3465089802 -1.1691296571 H 1.0 0.0039684246 -0.0077478765 0.0037794520 H 1.0 1.7967514691 2.4715725249 0.0000000000 H 1.0 -0.7815906685 2.4456832599 -1.6468962361 X 0.0 1.4246012675 0.8496200860 -2.2339078668 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 N 2 H 3 H 4 H 5 X 1 N 0.0000000 1.0248536 * 1.0247951 * 1.0247819 * 0.7197538 * 2 H 1.0248536 * 0.0000000 1.6190675 * 1.6190712 * 1.4741668 * 3 H 1.0247951 * 1.6190675 * 0.0000000 1.6190390 * 1.4740764 * 4 H 1.0247819 * 1.6190712 * 1.6190390 * 0.0000000 1.4740492 * 5 X 0.7197538 * 1.4741668 * 1.4740764 * 1.4740492 * 0.0000000 * ... LESS THAN 3.000 ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 4.2 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 4.4 SECONDS, CPU UTILIZATION IS 93.47% -------------------- 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 99271 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 = 34 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 214 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 776 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 2864 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC =13331 II,JST,KST,LST = 8 1 1 1 NREC = 2 INTLOC =11846 II,JST,KST,LST = 9 1 1 1 NREC = 3 INTLOC =11757 II,JST,KST,LST = 10 1 1 1 NREC = 4 INTLOC =13157 II,JST,KST,LST = 11 1 1 1 NREC = 8 INTLOC =12101 II,JST,KST,LST = 12 1 1 1 NREC = 10 INTLOC = 5447 II,JST,KST,LST = 13 1 1 1 NREC = 12 INTLOC = 792 II,JST,KST,LST = 14 1 1 1 NREC = 13 INTLOC =13247 II,JST,KST,LST = 15 1 1 1 NREC = 20 INTLOC = 4262 II,JST,KST,LST = 16 1 1 1 NREC = 22 INTLOC =11327 II,JST,KST,LST = 17 1 1 1 NREC = 25 INTLOC = 6102 II,JST,KST,LST = 18 1 1 1 NREC = 28 INTLOC = 3716 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 554761 37 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.78 TOTAL CPU TIME = 4.9 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 6.2 SECONDS, CPU UTILIZATION IS 79.01% -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 11.8242153549 MAXIT = 30 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T DENSITY MATRIX CONV= 1.00E-05 SOSCF WILL OPTIMIZE 210 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF STEP= 46961 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -56.2088451600 -56.2088451600 0.014741719 0.011789622 2 1 0 -56.2096587748 -0.0008136147 0.009337148 0.003509357 3 2 0 -56.2097616687 -0.0001028940 0.000612927 0.000928383 4 3 0 -56.2097696403 -0.0000079715 0.000640425 0.000342650 5 4 0 -56.2097706673 -0.0000010270 0.000144228 0.000054194 6 5 0 -56.2097707069 -0.0000000396 0.000039822 0.000014578 7 6 0 -56.2097707112 -0.0000000042 0.000007190 0.000004351 8 7 0 -56.2097707113 -0.0000000001 0.000002388 0.000001268 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.1 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -56.2097707113 AFTER 8 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -15.5354 -1.1338 -0.6136 -0.6136 -0.4306 A A A A A 1 N 1 S 0.557695 -0.106961 0.000000 0.000002 0.037076 2 N 1 S 0.468025 -0.175333 -0.000001 0.000003 0.064206 3 N 1 X -0.001892 -0.018312 0.169140 0.062814 -0.126420 4 N 1 Y 0.001372 0.013291 -0.024182 0.192903 0.091707 5 N 1 Z 0.002940 0.028459 0.120114 -0.049616 0.196479 6 N 1 S 0.005313 0.469235 0.000001 -0.000009 -0.193470 7 N 1 X 0.003504 -0.030871 0.249929 0.092817 -0.183993 8 N 1 Y -0.002542 0.022404 -0.035732 0.285042 0.133473 9 N 1 Z -0.005446 0.047976 0.177486 -0.073315 0.285959 10 N 1 S 0.000234 0.347463 0.000004 -0.000022 -0.221288 11 N 1 X -0.000095 -0.013903 0.170608 0.063364 -0.231901 12 N 1 Y 0.000069 0.010088 -0.024391 0.194590 0.168227 13 N 1 Z 0.000148 0.021607 0.121156 -0.050051 0.360417 14 N 1 XX -0.000465 0.005880 -0.017377 0.004080 0.002781 15 N 1 YY -0.000482 0.006840 0.000007 0.003137 0.000127 16 N 1 ZZ -0.000412 0.003008 0.017369 -0.007217 0.010712 17 N 1 XY -0.000031 0.001697 0.026201 -0.011895 -0.004694 18 N 1 XZ -0.000067 0.003642 0.005909 0.020114 -0.010054 19 N 1 YZ 0.000049 -0.002639 0.012416 0.026066 0.007295 20 N 1 XXX -0.001758 -0.001453 0.006766 0.000975 -0.006112 21 N 1 YYY 0.001223 -0.000701 -0.000928 0.007741 0.003932 22 N 1 ZZZ 0.002714 0.000486 0.002135 -0.000892 0.005397 23 N 1 XXY 0.000669 0.003774 -0.000953 0.004849 0.002924 24 N 1 XXZ 0.001209 -0.000168 0.005563 0.000054 0.001624 25 N 1 YYX -0.000825 -0.001933 0.004611 0.003438 -0.003090 26 N 1 YYZ 0.001289 0.003264 0.003772 -0.003898 0.004948 27 N 1 ZZX -0.000767 0.001472 0.003490 0.001634 0.002403 28 N 1 ZZY 0.000556 -0.001084 -0.000258 0.004359 -0.001752 29 N 1 XYZ 0.000139 0.006005 0.000067 0.000863 0.005842 30 H 2 S 0.000186 0.087364 0.021976 -0.163263 0.045560 31 H 2 S 0.000147 0.084370 0.033535 -0.249139 0.029714 32 H 2 S -0.000020 0.002684 0.012906 -0.095893 0.030926 33 H 2 X 0.000021 0.005535 0.015293 -0.007104 -0.009451 34 H 2 Y 0.000088 0.013750 0.001973 -0.013588 0.010048 35 H 2 Z -0.000035 -0.008882 0.007069 0.015515 0.014638 36 H 3 S 0.000186 0.087376 0.130406 0.100661 0.045557 37 H 3 S 0.000147 0.084377 0.198990 0.153603 0.029702 38 H 3 S -0.000020 0.002684 0.076582 0.059119 0.030917 39 H 3 X -0.000077 -0.011336 -0.005438 -0.009667 -0.012482 40 H 3 Y -0.000048 -0.009581 -0.018515 0.002790 0.005857 41 H 3 Z -0.000035 -0.008847 -0.005834 -0.015995 0.014646 42 H 4 S 0.000186 0.087379 -0.152381 0.062599 0.045557 43 H 4 S 0.000147 0.084379 -0.232519 0.095523 0.029701 44 H 4 S -0.000020 0.002683 -0.089484 0.036764 0.030915 45 H 4 X 0.000064 0.012928 -0.012464 0.015802 -0.008124 46 H 4 Y -0.000046 -0.009338 0.016915 0.007824 0.005901 47 H 4 Z 0.000055 0.006652 -0.003088 0.001247 0.017429 6 7 8 9 10 0.1517 0.2287 0.2287 0.5111 0.5111 A A A A A 1 N 1 S -0.041037 -0.000001 0.000000 0.000003 -0.000001 2 N 1 S -0.077816 -0.000003 0.000001 0.000006 -0.000001 3 N 1 X -0.030601 0.026060 0.099706 0.023827 0.064247 4 N 1 Y 0.022188 0.111016 -0.002744 0.073267 -0.009143 5 N 1 Z 0.047564 -0.035051 0.065434 -0.018877 0.045608 6 N 1 S 0.105993 -0.000003 0.000000 -0.000017 0.000004 7 N 1 X -0.043386 0.035359 0.135282 0.037929 0.102291 8 N 1 Y 0.031460 0.150630 -0.003723 0.116640 -0.014557 9 N 1 Z 0.067436 -0.047559 0.088782 -0.030048 0.072614 10 N 1 S 1.364334 0.000103 -0.000024 0.000119 -0.000048 11 N 1 X -0.135413 0.154331 0.590519 0.384213 1.036407 12 N 1 Y 0.098191 0.657474 -0.016255 1.181694 -0.147501 13 N 1 Z 0.210474 -0.207584 0.387541 -0.304341 0.735685 14 N 1 XX -0.033268 -0.004551 -0.004060 -0.006244 -0.008248 15 N 1 YY -0.033276 0.006868 -0.000305 0.010223 -0.001397 16 N 1 ZZ -0.033249 -0.002328 0.004367 -0.003978 0.009644 17 N 1 XY -0.000012 -0.000306 -0.004224 -0.003187 -0.001155 18 N 1 XZ -0.000024 -0.002334 0.002400 0.000698 0.004790 19 N 1 YZ 0.000019 -0.000064 -0.002648 0.004267 -0.001467 20 N 1 XXX -0.002057 -0.006675 -0.025494 -0.004383 -0.000065 21 N 1 YYY -0.001017 -0.027428 0.000679 0.000744 0.000027 22 N 1 ZZZ 0.000753 0.009871 -0.018431 0.003702 -0.009008 23 N 1 XXY 0.005391 -0.012373 0.001482 0.004262 -0.000564 24 N 1 XXZ -0.000196 0.004669 -0.004940 0.003391 0.011590 25 N 1 YYX -0.002756 -0.001556 -0.011035 0.007684 0.004630 26 N 1 YYZ 0.004652 0.001818 -0.007169 -0.010211 0.004983 27 N 1 ZZX 0.001998 -0.004156 -0.010892 0.000537 0.001781 28 N 1 ZZY -0.001472 -0.013317 -0.000847 0.001944 -0.000373 29 N 1 XYZ 0.008483 0.001109 -0.000646 0.003265 -0.000410 30 H 2 S -0.023775 0.022411 -0.000757 0.085300 -0.011433 31 H 2 S 0.008359 -0.161117 0.005451 1.511536 -0.202622 32 H 2 S -0.709318 1.905291 -0.064438 -0.524786 0.070334 33 H 2 X -0.000963 -0.008262 0.002071 0.016493 0.010793 34 H 2 Y 0.001706 -0.014125 0.000496 0.032824 -0.004270 35 H 2 Z 0.001481 0.013292 0.000694 -0.022564 0.011330 36 H 3 S -0.023769 -0.011859 -0.019020 -0.052544 -0.068147 37 H 3 S 0.008358 0.085288 0.136831 -0.931174 -1.207768 38 H 3 S -0.709267 -1.008516 -1.617896 0.323213 0.419144 39 H 3 X -0.001920 -0.006194 -0.008906 0.013261 0.023627 40 H 3 Y 0.000383 -0.005094 -0.011395 0.024727 0.011986 41 H 3 Z 0.001484 -0.007969 -0.010616 0.007995 0.023881 42 H 4 S -0.023768 -0.010545 0.019777 -0.032741 0.079578 43 H 4 S 0.008356 0.075851 -0.142286 -0.580249 1.410381 44 H 4 S -0.709256 -0.896895 1.682362 0.201392 -0.489429 45 H 4 X -0.000545 0.008969 -0.014176 -0.004350 0.034123 46 H 4 Y 0.000397 -0.004166 0.011478 0.020590 -0.017472 47 H 4 Z 0.002363 0.002058 -0.003867 -0.005552 0.013440 11 12 13 14 15 0.6689 0.8060 0.9452 0.9452 1.0346 A A A A A 1 N 1 S -0.051051 0.001481 0.000000 0.000000 0.091058 2 N 1 S -0.078571 0.007069 0.000000 0.000000 0.122861 3 N 1 X -0.008262 0.154111 -0.081300 -0.260867 -0.004367 4 N 1 Y 0.005984 -0.111792 -0.293676 0.020954 0.003157 5 N 1 Z 0.012847 -0.239519 0.084756 -0.177625 0.006794 6 N 1 S 0.185214 -0.091110 0.000048 -0.000016 -1.490910 7 N 1 X -0.015925 0.279761 -0.152165 -0.488236 0.007536 8 N 1 Y 0.011557 -0.202929 -0.549650 0.039216 -0.005460 9 N 1 Z 0.024753 -0.434808 0.158636 -0.332443 -0.011710 10 N 1 S 2.212091 0.746564 -0.000279 0.000089 4.715943 11 N 1 X -0.632232 -0.663622 0.440361 1.412736 -0.421789 12 N 1 Y 0.458862 0.481335 1.590433 -0.113465 0.306056 13 N 1 Z 0.982576 1.031424 -0.459119 0.961981 0.655530 14 N 1 XX 0.047771 0.020280 0.020862 -0.010845 -0.198523 15 N 1 YY 0.046952 0.026806 -0.016592 0.002116 -0.196092 16 N 1 ZZ 0.050188 0.000777 -0.004260 0.008725 -0.205838 17 N 1 XY -0.001443 0.011541 -0.015893 0.046185 0.004312 18 N 1 XZ -0.003066 0.024728 0.032635 0.001571 0.009272 19 N 1 YZ 0.002238 -0.017938 0.033823 0.026071 -0.006708 20 N 1 XXX -0.008460 0.079706 -0.052999 -0.137342 -0.052345 21 N 1 YYY -0.008437 -0.065414 -0.158115 0.011566 0.008855 22 N 1 ZZZ 0.005163 -0.132052 0.049091 -0.103025 0.068138 23 N 1 XXY 0.030174 -0.011567 -0.060879 -0.003284 0.071792 24 N 1 XXZ 0.000385 -0.060816 0.021524 -0.029427 0.027147 25 N 1 YYX -0.014460 0.030091 -0.010402 -0.050935 -0.044752 26 N 1 YYZ 0.024494 -0.045634 0.008626 -0.033596 0.073537 27 N 1 ZZX 0.005346 0.045457 -0.010596 -0.060368 -0.008620 28 N 1 ZZY -0.004006 -0.033047 -0.059725 0.011508 0.005999 29 N 1 XYZ 0.042138 0.026562 0.000976 0.003899 0.081056 30 H 2 S -0.046560 0.011812 -0.028370 0.002283 -0.001118 31 H 2 S -1.699198 -0.129435 -0.019285 0.001523 -1.024343 32 H 2 S 0.358668 -0.202792 1.223001 -0.098442 -0.430844 33 H 2 X -0.043646 -0.022312 0.061953 -0.043091 -0.122705 34 H 2 Y -0.055076 -0.104259 0.099649 -0.008406 -0.141488 35 H 2 Z 0.069195 0.036573 -0.105280 -0.015859 0.194327 36 H 3 S -0.046567 0.011808 0.016159 0.023420 -0.001128 37 H 3 S -1.699460 -0.129376 0.011228 0.016064 -1.024391 38 H 3 S 0.358565 -0.202780 -0.696776 -1.010008 -0.431007 39 H 3 X 0.038746 0.092075 0.051927 0.054889 0.096209 40 H 3 Y 0.058860 0.053916 0.023298 0.097448 0.161254 41 H 3 Z 0.069046 0.036323 0.078700 0.071274 0.193895 42 H 4 S -0.046568 0.011807 0.012203 -0.025701 -0.001131 43 H 4 S -1.699485 -0.129363 0.008515 -0.017723 -1.024386 44 H 4 S 0.358540 -0.202775 -0.526272 1.108459 -0.431053 45 H 4 X -0.079774 -0.072425 -0.078102 0.102933 -0.218659 46 H 4 Y 0.057673 0.052263 0.006202 -0.098255 0.158096 47 H 4 Z -0.006654 -0.068753 -0.010732 0.022722 -0.007215 16 17 18 19 20 1.3410 1.3410 1.7508 1.8033 1.9090 A A A A A 1 N 1 S -0.000001 0.000000 0.030029 0.000000 -0.000001 2 N 1 S -0.000001 -0.000001 0.028604 0.000000 0.000000 3 N 1 X 0.020999 -0.012878 -0.028284 -0.000001 0.000178 4 N 1 Y -0.008333 -0.025211 0.020531 -0.000001 0.001431 5 N 1 Z 0.017400 0.003476 0.043955 0.000000 -0.000550 6 N 1 S 0.000010 0.000001 -0.672506 0.000000 -0.000002 7 N 1 X 0.027074 -0.016599 -0.000186 0.000000 -0.002278 8 N 1 Y -0.010743 -0.032502 0.000144 -0.000003 -0.018016 9 N 1 Z 0.022429 0.004475 0.000286 0.000002 0.006954 10 N 1 S -0.000043 -0.000049 1.972336 0.000000 0.000316 11 N 1 X 0.243874 -0.149555 -0.531635 -0.000026 0.117833 12 N 1 Y -0.096733 -0.292640 0.385674 0.000023 0.936135 13 N 1 Z 0.202068 0.040368 0.826257 -0.000027 -0.360981 14 N 1 XX 0.109169 -0.166491 -0.119223 0.000000 0.101692 15 N 1 YY 0.070383 0.202038 -0.066240 -0.000002 -0.087774 16 N 1 ZZ -0.179544 -0.035548 -0.277476 0.000002 -0.013888 17 N 1 XY 0.070639 -0.057673 0.093668 -0.000002 -0.093803 18 N 1 XZ -0.093532 -0.009874 0.200646 0.000004 0.135488 19 N 1 YZ 0.063718 0.024042 -0.145573 0.000002 0.115160 20 N 1 XXX 0.021990 -0.016186 0.010399 0.009964 0.001361 21 N 1 YYY -0.006286 -0.018806 0.021852 -0.000433 -0.002004 22 N 1 ZZZ 0.039877 0.007950 -0.019563 -0.000021 0.000690 23 N 1 XXY -0.012014 -0.004346 -0.058710 -0.007700 -0.002944 24 N 1 XXZ -0.016581 0.016360 -0.008557 0.012188 0.000790 25 N 1 YYX 0.008923 0.010932 0.026244 -0.019317 -0.000704 26 N 1 YYZ -0.003370 -0.020330 -0.044478 -0.012156 0.001631 27 N 1 ZZX 0.002070 -0.014045 0.010814 0.005949 -0.002222 28 N 1 ZZY 0.004375 -0.019050 -0.007593 0.008273 -0.003046 29 N 1 XYZ 0.008594 0.009137 -0.062628 0.004681 0.000535 30 H 2 S 0.012938 0.037975 0.009690 -0.000006 -0.309177 31 H 2 S -0.093247 -0.273726 -0.675873 0.000019 1.023678 32 H 2 S 0.006724 0.019734 -0.036982 -0.000003 -0.167566 33 H 2 X -0.363533 0.304842 0.269457 0.529614 0.246401 34 H 2 Y -0.121200 -0.341971 -0.249025 0.005299 -0.523590 35 H 2 Z -0.352147 -0.157396 -0.417930 0.338279 -0.287107 36 H 3 S 0.026419 -0.030191 0.009666 0.000007 0.131439 37 H 3 S -0.190460 0.217659 -0.675866 0.000007 -0.435335 38 H 3 S 0.013716 -0.015683 -0.037048 0.000009 0.071228 39 H 3 X 0.160551 -0.388137 0.320350 -0.161356 -0.107215 40 H 3 Y 0.284181 0.314515 -0.178679 0.503891 -0.397032 41 H 3 Z -0.386327 0.011407 -0.418023 -0.339042 0.409635 42 H 4 S -0.039353 -0.007785 0.009664 -0.000001 0.177752 43 H 4 S 0.283739 0.056127 -0.675868 -0.000026 -0.588764 44 H 4 S -0.020431 -0.004048 -0.037061 -0.000006 0.096309 45 H 4 X -0.130384 0.287777 0.247137 -0.368242 -0.299778 46 H 4 Y -0.030733 0.427579 -0.179409 -0.509229 -0.354179 47 H 4 Z 0.462214 0.090764 -0.464802 0.000791 0.369148 21 22 23 24 25 1.9090 2.1354 2.1355 2.3329 2.5029 A A A A A 1 N 1 S 0.000000 -0.000001 0.000000 0.013915 0.000001 2 N 1 S 0.000000 -0.000002 0.000000 0.074423 0.000004 3 N 1 X -0.001329 -0.051481 0.142319 0.018408 0.065912 4 N 1 Y -0.000136 -0.161980 -0.018891 -0.013337 -0.008280 5 N 1 Z -0.000792 0.042504 0.100396 -0.028619 0.046273 6 N 1 S 0.000002 -0.000068 -0.000018 -0.053504 -0.000053 7 N 1 X 0.016614 -0.089906 0.248569 -0.030347 0.380392 8 N 1 Y 0.001725 -0.282903 -0.032994 0.022210 -0.047782 9 N 1 Z 0.009884 0.074222 0.175345 0.047089 0.267033 10 N 1 S 0.000007 0.000378 0.000140 2.474461 0.000133 11 N 1 X -0.864817 -0.033678 0.092765 -0.449071 0.329586 12 N 1 Y -0.089535 -0.105700 -0.012301 0.325936 -0.041389 13 N 1 Z -0.514650 0.027859 0.065498 0.697898 0.231452 14 N 1 XX 0.014868 0.064490 0.175875 0.302618 -0.196969 15 N 1 YY 0.004246 0.008804 -0.003854 0.364541 0.009132 16 N 1 ZZ -0.019113 -0.073319 -0.172018 0.117186 0.187856 17 N 1 XY -0.184366 -0.129797 -0.300752 0.109565 0.387589 18 N 1 XZ -0.021354 0.227036 -0.056698 0.235093 0.058464 19 N 1 YZ -0.133178 0.284672 -0.147933 -0.170346 0.196009 20 N 1 XXX 0.002536 -0.001824 0.087348 -0.122535 0.310062 21 N 1 YYY 0.000241 -0.086040 -0.009210 0.003197 -0.024231 22 N 1 ZZZ 0.000969 0.015571 0.036341 0.136786 0.062799 23 N 1 XXY -0.001627 -0.065674 -0.032075 0.201181 -0.189896 24 N 1 XXZ 0.001625 0.007165 0.057603 0.048590 0.282544 25 N 1 YYX 0.003060 -0.037479 0.067017 -0.117555 0.316795 26 N 1 YYZ 0.001815 0.038663 0.051215 0.194692 0.245550 27 N 1 ZZX 0.001510 -0.040891 0.039164 0.007282 0.139385 28 N 1 ZZY 0.002135 -0.073204 0.014782 -0.005946 0.112861 29 N 1 XYZ 0.000947 -0.001229 0.012572 0.255466 0.081521 30 H 2 S 0.026749 -0.510596 -0.064267 0.738466 0.093764 31 H 2 S -0.088552 0.455785 0.057346 -2.172291 -0.275745 32 H 2 S 0.014502 -0.465247 -0.058557 0.305201 0.070945 33 H 2 X 0.456593 -0.307624 -0.294747 -0.173131 -0.014138 34 H 2 Y 0.050089 -0.176962 -0.024854 -0.360403 -0.111007 35 H 2 Z 0.330081 0.554328 -0.093774 0.276727 0.113518 36 H 3 S -0.281129 0.310953 -0.410142 0.738649 0.630821 37 H 3 S 0.931052 -0.277798 0.366323 -2.173257 -1.855713 38 H 3 S -0.152320 0.283309 -0.373658 0.305351 0.477511 39 H 3 X 0.571949 -0.099826 0.003582 0.288734 0.605050 40 H 3 Y -0.220603 -0.038045 0.450276 0.278211 0.563170 41 H 3 Z -0.156532 -0.454333 0.329879 0.276086 0.603093 42 H 4 S 0.254380 0.199644 0.474430 0.738680 -0.724377 43 H 4 S -0.842507 -0.178398 -0.423863 -2.173457 2.131080 44 H 4 S 0.137816 0.181891 0.432210 0.305378 -0.548388 45 H 4 X 0.148944 0.364392 0.410255 -0.375921 0.921349 46 H 4 Y 0.292476 0.079360 -0.441241 0.271617 -0.642106 47 H 4 Z 0.527151 -0.064464 -0.152109 -0.148423 0.345076 26 27 28 29 30 2.5029 2.7122 2.9612 2.9612 3.0543 A A A A A 1 N 1 S -0.000005 -0.037542 0.000006 -0.000016 -0.059976 2 N 1 S -0.000017 -0.044752 0.000010 -0.000027 -0.117752 3 N 1 X 0.023379 -0.110043 0.031277 0.008343 -0.111643 4 N 1 Y 0.074898 0.079817 -0.001077 0.034913 0.080947 5 N 1 Z -0.019901 0.171029 0.020595 -0.010836 0.173540 6 N 1 S 0.000193 0.355690 -0.000067 0.000167 0.682750 7 N 1 X 0.134881 -0.263075 0.036441 0.009675 -0.314482 8 N 1 Y 0.432104 0.190904 -0.001264 0.040738 0.228117 9 N 1 Z -0.114803 0.408834 0.023950 -0.012545 0.488794 10 N 1 S -0.000339 3.092943 -0.000334 0.000901 2.758358 11 N 1 X 0.117015 -0.685609 0.346919 0.092747 -0.358128 12 N 1 Y 0.374487 0.497281 -0.011901 0.386926 0.259602 13 N 1 Z -0.099684 1.065587 0.228642 -0.120559 0.556734 14 N 1 XX 0.104033 0.131034 -0.778443 -0.626258 0.189538 15 N 1 YY -0.022556 0.046057 -0.048874 1.061419 0.362501 16 N 1 ZZ -0.081513 0.384668 0.827271 -0.435051 -0.327847 17 N 1 XY -0.157902 -0.150062 -0.376075 -0.196665 0.306388 18 N 1 XZ 0.287818 -0.321515 0.441665 -0.147266 0.656224 19 N 1 YZ 0.348872 0.233204 -0.244493 0.242964 -0.476206 20 N 1 XXX -0.078300 0.035043 -0.080878 -0.035733 0.012532 21 N 1 YYY 0.266320 -0.128008 0.002810 -0.078591 -0.009381 22 N 1 ZZZ -0.028191 -0.019260 -0.094042 0.049544 -0.091543 23 N 1 XXY 0.292537 0.181813 0.009741 -0.022798 -0.003436 24 N 1 XXZ -0.016731 -0.004866 0.035524 0.025174 -0.054565 25 N 1 YYX 0.192897 -0.059771 -0.015066 0.025443 0.005553 26 N 1 YYZ -0.208995 0.105288 -0.007603 -0.039787 -0.007164 27 N 1 ZZX 0.221662 -0.035252 -0.025438 -0.017385 0.096324 28 N 1 ZZY 0.341194 0.024784 -0.008409 -0.037960 -0.069937 29 N 1 XYZ 0.004800 0.191733 -0.005432 0.019494 0.083430 30 H 2 S -0.782835 0.002328 -0.003251 0.081900 -0.179163 31 H 2 S 2.302024 -1.611840 -0.001148 0.032852 -1.245976 32 H 2 S -0.592436 -0.034079 -0.005367 0.135091 -0.097796 33 H 2 X 0.462413 -0.126342 -0.471742 -0.148556 -0.398169 34 H 2 Y 0.930325 -0.969784 -0.011998 0.182641 -0.532357 35 H 2 Z -0.727838 0.213056 -0.312661 0.187863 0.631670 36 H 3 S 0.472219 0.002219 -0.069284 -0.043815 -0.179206 37 H 3 S -1.389145 -1.611829 -0.027969 -0.018229 -1.245875 38 H 3 S 0.357528 -0.034105 -0.114289 -0.072239 -0.097748 39 H 3 X 0.437440 0.881697 0.103428 0.237564 0.381551 40 H 3 Y 0.470324 0.424282 0.186641 -0.419165 0.546189 41 H 3 Z 0.418788 0.210953 -0.332548 0.151633 0.630026 42 H 4 S 0.309917 0.002213 0.072559 -0.038168 -0.179203 43 H 4 S -0.911780 -1.611886 0.029613 -0.015917 -1.245838 44 H 4 S 0.234671 -0.034099 0.119679 -0.062923 -0.097719 45 H 4 X -0.363311 -0.568102 -0.236229 -0.251021 -0.739779 46 H 4 Y 0.317599 0.409753 -0.153995 -0.437513 0.534893 47 H 4 Z -0.147748 -0.715086 0.246432 -0.128773 -0.086152 31 32 33 34 35 3.3467 3.3468 3.8435 4.0763 4.1329 A A A A A 1 N 1 S -0.000011 0.000003 -0.047696 -0.027767 -0.000009 2 N 1 S -0.000026 0.000007 -0.133164 -0.079845 -0.000025 3 N 1 X 0.090738 0.332327 0.208005 0.083784 -0.053848 4 N 1 Y 0.370956 -0.013269 -0.150874 -0.060763 -0.175291 5 N 1 Z -0.114695 0.220002 -0.323286 -0.130203 0.047143 6 N 1 S 0.000207 -0.000053 0.619036 0.299525 0.000166 7 N 1 X 0.237112 0.868544 0.434539 0.171232 -0.084776 8 N 1 Y 0.969453 -0.034682 -0.315141 -0.124155 -0.275925 9 N 1 Z -0.299718 0.574975 -0.675387 -0.266119 0.074232 10 N 1 S 0.000348 -0.000091 1.430029 1.485828 0.000320 11 N 1 X 0.200506 0.734290 -0.009535 -0.230529 -0.002912 12 N 1 Y 0.819661 -0.029317 0.006952 0.167258 -0.009312 13 N 1 Z -0.253453 0.486113 0.014809 0.358289 0.002579 14 N 1 XX 0.324725 -0.298772 -0.118836 -0.112607 -0.036109 15 N 1 YY -0.178725 0.022151 -0.089582 -0.138856 0.166202 16 N 1 ZZ -0.145989 0.276619 -0.206318 -0.034310 -0.130162 17 N 1 XY -0.364472 0.828627 0.051740 -0.046364 -0.165287 18 N 1 XZ 0.608304 0.111994 0.110914 -0.099286 0.206864 19 N 1 YZ 0.666308 0.492462 -0.080430 0.072024 0.313481 20 N 1 XXX -0.090559 -0.522870 -0.461375 -0.824625 0.619558 21 N 1 YYY -0.572204 0.018993 0.245160 0.911894 0.967489 22 N 1 ZZZ 0.151890 -0.290722 1.029495 0.586318 -0.555414 23 N 1 XXY -0.307780 0.044569 0.318396 -0.323735 0.160675 24 N 1 XXZ 0.071774 -0.232055 0.516938 0.139658 -0.354078 25 N 1 YYX -0.114257 -0.292150 -0.272952 -0.136290 -0.402074 26 N 1 YYZ 0.151678 -0.197398 0.429422 0.185608 0.616572 27 N 1 ZZX -0.102232 -0.244233 -0.605638 0.527133 0.122173 28 N 1 ZZY -0.306227 -0.020630 0.438981 -0.380786 0.336005 29 N 1 XYZ -0.009775 -0.017067 -0.155956 0.087874 -0.240023 30 H 2 S 0.355043 -0.015921 -0.036342 0.021269 -0.069082 31 H 2 S 0.601185 -0.026933 -0.676197 -0.710968 0.777450 32 H 2 S 0.365346 -0.016389 -0.006292 -0.005305 -0.241825 33 H 2 X 0.277232 0.015862 -0.121230 0.001163 0.134463 34 H 2 Y 0.539194 -0.023886 -0.359855 -0.406806 0.534513 35 H 2 Z -0.439726 0.037768 0.195464 0.004588 -0.262858 36 H 3 S -0.191415 -0.299611 -0.036399 0.021227 0.041337 37 H 3 S -0.324157 -0.507214 -0.676258 -0.710972 -0.465883 38 H 3 S -0.196902 -0.308261 -0.006323 -0.005344 0.144829 39 H 3 X 0.222483 0.364215 0.304058 0.386661 0.318487 40 H 3 Y 0.255505 0.349871 0.228276 0.126362 0.054199 41 H 3 Z 0.221466 0.380179 0.194603 0.003786 0.239445 42 H 4 S -0.163833 0.315581 -0.036411 0.021229 0.027675 43 H 4 S -0.277433 0.534255 -0.676276 -0.711047 -0.312034 44 H 4 S -0.168520 0.324669 -0.006330 -0.005327 0.096985 45 H 4 X -0.251844 0.527719 -0.307630 -0.167812 -0.281939 46 H 4 Y 0.218732 -0.362231 0.222146 0.120830 -0.032196 47 H 4 Z -0.095045 0.183002 -0.196107 -0.350373 -0.126323 36 37 38 39 40 4.1329 4.4313 4.4313 4.4541 4.5705 A A A A A 1 N 1 S 0.000001 -0.000002 0.000000 0.000000 -0.114898 2 N 1 S 0.000003 -0.000005 0.000001 0.000000 -0.438000 3 N 1 X -0.154431 -0.047329 -0.122963 0.000175 0.017773 4 N 1 Y 0.018406 -0.140676 0.019300 0.000058 -0.012879 5 N 1 Z -0.107956 0.035230 -0.088134 0.000085 -0.027629 6 N 1 S -0.000035 0.000088 -0.000026 0.000000 1.274547 7 N 1 X -0.243016 -0.069503 -0.180458 0.000251 0.056904 8 N 1 Y 0.028964 -0.206528 0.028326 0.000083 -0.041299 9 N 1 Z -0.169897 0.051753 -0.129358 0.000123 -0.088434 10 N 1 S -0.000035 -0.000077 0.000039 0.000000 1.098760 11 N 1 X -0.008204 0.095105 0.247178 -0.000379 -0.017992 12 N 1 Y 0.000977 0.282666 -0.038796 -0.000133 0.013046 13 N 1 Z -0.005741 -0.070796 0.177171 -0.000182 0.027963 14 N 1 XX -0.282305 0.142173 -0.102406 0.000083 -1.045643 15 N 1 YY -0.015080 -0.109255 0.021873 0.000027 -1.028572 16 N 1 ZZ 0.297387 -0.032921 0.080528 -0.000109 -1.096523 17 N 1 XY 0.242173 -0.100740 0.351858 -0.000326 0.030168 18 N 1 XZ 0.126106 0.246058 0.002298 -0.000158 0.064519 19 N 1 YZ 0.110450 0.271640 0.176525 -0.000342 -0.046864 20 N 1 XXX 0.919363 0.589362 0.636263 -0.467364 0.020352 21 N 1 YYY -0.109871 1.212791 -0.175859 0.019705 -0.239463 22 N 1 ZZZ 1.275961 -0.057608 0.149206 0.001103 -0.140348 23 N 1 XXY -0.030424 0.241298 0.655942 0.359771 0.416158 24 N 1 XXZ -0.553781 0.177446 0.690616 -0.571693 -0.089695 25 N 1 YYX 0.072966 0.327923 0.038841 0.903905 -0.155525 26 N 1 YYZ -0.052746 -0.501702 0.113904 0.569233 0.272600 27 N 1 ZZX 0.274803 -0.579151 0.509297 -0.278880 0.131730 28 N 1 ZZY -0.010632 -0.264868 -0.640025 -0.386876 -0.097583 29 N 1 XYZ 0.033619 0.332644 -0.406536 -0.219014 0.633074 30 H 2 S 0.007889 0.045236 -0.006621 -0.000014 -0.315520 31 H 2 S -0.088799 0.787579 -0.115402 -0.000333 0.335208 32 H 2 S 0.027620 -0.127698 0.018706 0.000050 -0.215782 33 H 2 X -0.192118 0.336698 -0.269539 -0.299216 0.042989 34 H 2 Y -0.062832 0.105372 -0.017651 -0.003043 0.169696 35 H 2 Z -0.082886 -0.598688 -0.052946 -0.190779 -0.069966 36 H 3 S 0.055835 -0.028403 -0.035880 0.000053 -0.315483 37 H 3 S -0.629075 -0.493660 -0.624400 0.001055 0.335348 38 H 3 S 0.195624 0.080047 0.101227 -0.000162 -0.215827 39 H 3 X 0.340168 0.043063 -0.052338 0.091252 -0.147866 40 H 3 Y 0.354009 0.078259 0.432568 -0.285445 -0.094211 41 H 3 Z 0.134450 0.471534 0.371865 0.190941 -0.069650 42 H 4 S -0.063708 -0.016914 0.042527 -0.000040 -0.315475 43 H 4 S 0.717937 -0.293810 0.739752 -0.000722 0.335386 44 H 4 S -0.223243 0.047642 -0.119931 0.000112 -0.215841 45 H 4 X 0.342426 -0.335821 0.436225 0.207857 0.126721 46 H 4 Y -0.349636 -0.052822 -0.432872 0.288454 -0.091473 47 H 4 Z 0.291276 0.094502 -0.237009 -0.000215 0.105731 41 42 43 44 45 5.0637 5.0639 5.8873 11.9991 12.0275 A A A A A 1 N 1 S -0.000027 0.000007 0.117744 -0.007500 -0.000003 2 N 1 S -0.000101 0.000027 0.478802 -0.023302 -0.000009 3 N 1 X -0.064377 -0.211734 0.077581 1.629974 -0.945719 4 N 1 Y -0.237956 0.015300 -0.056321 -1.181582 -3.004738 5 N 1 Z 0.069678 -0.143384 -0.120562 -2.533473 0.792926 6 N 1 S 0.000432 -0.000112 -1.589806 0.077162 0.000007 7 N 1 X -0.061853 -0.203256 -0.038630 -5.397033 3.129870 8 N 1 Y -0.228565 0.014684 0.028124 3.912338 9.944204 9 N 1 Z 0.066950 -0.137648 0.060005 8.388626 -2.624203 10 N 1 S -0.000197 0.000048 1.399526 -0.435059 -0.000121 11 N 1 X -0.019876 -0.065532 -0.239593 0.162441 -0.073692 12 N 1 Y -0.073685 0.004743 0.173805 -0.117773 -0.234172 13 N 1 Z 0.021489 -0.044350 0.372381 -0.252480 0.061781 14 N 1 XX 0.364179 -0.328750 1.508713 -0.128900 -0.050851 15 N 1 YY -0.218588 0.032022 1.596826 -0.139712 0.025320 16 N 1 ZZ -0.146327 0.296925 1.244680 -0.096645 0.025377 17 N 1 XY -0.375741 0.941555 0.155973 -0.019108 0.056818 18 N 1 XZ 0.683406 0.097057 0.334721 -0.040899 -0.112794 19 N 1 YZ 0.753341 0.532156 -0.242518 0.029698 -0.131154 20 N 1 XXX -0.267232 0.747152 -0.384545 2.989146 -1.704921 21 N 1 YYY 0.587250 -0.023944 0.020596 -2.142418 -5.517887 22 N 1 ZZZ -0.101640 0.202646 0.395947 -4.620853 1.447343 23 N 1 XXY 0.749902 -0.525397 0.611206 -1.015043 -2.501633 24 N 1 XXZ -0.106639 0.605407 0.131599 -2.061054 0.647677 25 N 1 YYX 0.394701 0.821491 -0.361060 1.354669 -0.807971 26 N 1 YYZ -0.469012 0.588048 0.598129 -2.109189 0.686849 27 N 1 ZZX 0.621667 0.339946 0.065556 1.306624 -0.812310 28 N 1 ZZY 0.893852 0.401153 -0.049710 -0.946930 -2.510776 29 N 1 XYZ -0.050798 0.252042 0.815959 -0.084208 -0.001530 30 H 2 S 1.045967 -0.076824 -0.690407 0.085082 -0.160029 31 H 2 S 0.244443 -0.017998 -0.941606 0.206566 -0.107253 32 H 2 S 0.056102 -0.004113 0.015129 0.013826 -0.045829 33 H 2 X 0.327893 0.074513 -0.319102 0.050011 -0.086410 34 H 2 Y 0.691762 -0.049833 -0.660111 0.131879 -0.152287 35 H 2 Z -0.508351 0.100338 0.509976 -0.080373 0.141158 36 H 3 S -0.589478 -0.867572 -0.690852 0.085059 0.097092 37 H 3 S -0.137505 -0.202736 -0.941806 0.206554 0.065126 38 H 3 S -0.031639 -0.046511 0.015128 0.013808 0.027788 39 H 3 X 0.289083 0.478874 0.527815 -0.109658 -0.074304 40 H 3 Y 0.371640 0.380543 0.511049 -0.088936 -0.069950 41 H 3 Z 0.235877 0.459311 0.508403 -0.079998 -0.091385 42 H 4 S -0.456447 0.944387 -0.690956 0.085059 0.063071 43 H 4 S -0.106448 0.220605 -0.941848 0.206554 0.042319 44 H 4 S -0.024498 0.050634 0.015128 0.013805 0.018048 45 H 4 X -0.246116 0.666509 -0.690461 0.119936 0.078415 46 H 4 Y 0.307441 -0.418862 0.498865 -0.086628 -0.039196 47 H 4 Z -0.128925 0.266455 -0.269748 0.066657 0.019236 46 47 12.0275 40.9956 A A 1 N 1 S 0.000001 -2.226742 2 N 1 S 0.000002 2.644651 3 N 1 X -2.641980 -0.018909 4 N 1 Y 0.341013 0.013723 5 N 1 Z -1.858831 0.029387 6 N 1 S 0.000000 -1.080710 7 N 1 X 8.743635 0.054905 8 N 1 Y -1.128584 -0.039829 9 N 1 Z 6.151805 -0.085335 10 N 1 S 0.000027 -0.092971 11 N 1 X -0.205895 -0.031871 12 N 1 Y 0.026578 0.023120 13 N 1 Z -0.144859 0.049534 14 N 1 XX 0.064580 0.657609 15 N 1 YY -0.005684 0.669346 16 N 1 ZZ -0.058858 0.622485 17 N 1 XY -0.155281 0.020767 18 N 1 XZ -0.015035 0.044532 19 N 1 YZ -0.079359 -0.032284 20 N 1 XXX -4.866294 -0.090316 21 N 1 YYY 0.625214 0.042392 22 N 1 ZZZ -3.392444 0.122265 23 N 1 XXY 0.314293 0.072861 24 N 1 XXZ -1.568651 0.050600 25 N 1 YYX -2.211218 -0.057327 26 N 1 YYZ -1.560552 0.092410 27 N 1 ZZX -2.176556 -0.019070 28 N 1 ZZY 0.255953 0.013636 29 N 1 XYZ -0.015633 0.073121 30 H 2 S 0.019634 -0.073815 31 H 2 S 0.013156 -0.188258 32 H 2 S 0.005622 0.052856 33 H 2 X 0.023657 -0.059038 34 H 2 Y 0.018814 -0.121916 35 H 2 Z -0.008980 0.094350 36 H 3 S 0.128838 -0.073848 37 H 3 S 0.086362 -0.188295 38 H 3 S 0.036875 0.052869 39 H 3 X -0.092020 0.097432 40 H 3 Y -0.113313 0.094465 41 H 3 Z -0.107474 0.094042 42 H 4 S -0.148506 -0.073855 43 H 4 S -0.099562 -0.188304 44 H 4 S -0.042499 0.052873 45 H 4 X -0.161563 -0.127627 46 H 4 Y 0.124174 0.092210 47 H 4 Z -0.045322 -0.049711 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.17 TOTAL CPU TIME = 5.1 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 6.4 SECONDS, CPU UTILIZATION IS 79.69% ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -99.4138229749 TWO ELECTRON ENERGY = 31.3798369087 NUCLEAR REPULSION ENERGY = 11.8242153549 ------------------ TOTAL ENERGY = -56.2097707113 ELECTRON-ELECTRON POTENTIAL ENERGY = 31.3798369087 NUCLEUS-ELECTRON POTENTIAL ENERGY = -155.5461705452 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 11.8242153549 ------------------ TOTAL POTENTIAL ENERGY = -112.3421182816 TOTAL KINETIC ENERGY = 56.1323475703 VIRIAL RATIO (V/T) = 2.0013792963 --------------------------------------- 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 1.999870 1.460910 1.140522 1.140513 1.898252 2 0.000043 0.179671 0.018105 0.554917 0.033920 3 0.000043 0.179706 0.356972 0.216005 0.033914 4 0.000043 0.179713 0.484401 0.088565 0.033914 5 0.000000 0.000000 0.000000 0.000000 0.000000 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 N 1 S 1.09453 1.03892 2 N 1 S 0.90005 0.92138 3 N 1 X 0.24237 0.22940 4 N 1 Y 0.23222 0.21907 5 N 1 Z 0.27268 0.26012 6 N 1 S 0.84888 0.46725 7 N 1 X 0.56070 0.33049 8 N 1 Y 0.54354 0.31935 9 N 1 Z 0.61194 0.36239 10 N 1 S 0.72133 0.36215 11 N 1 X 0.46507 0.41129 12 N 1 Y 0.41413 0.38355 13 N 1 Z 0.61731 0.49378 14 N 1 XX 0.00885 0.16580 15 N 1 YY 0.00912 0.16509 16 N 1 ZZ 0.00221 0.15947 17 N 1 XY 0.00957 0.01727 18 N 1 XZ 0.00516 0.00866 19 N 1 YZ 0.00919 0.01559 20 N 1 XXX 0.01348 0.20073 21 N 1 YYY 0.01271 0.19055 22 N 1 ZZZ 0.00859 0.21306 23 N 1 XXY 0.00713 0.10514 24 N 1 XXZ 0.00521 0.10675 25 N 1 YYX 0.00773 0.10881 26 N 1 YYZ 0.00904 0.11672 27 N 1 ZZX 0.00225 0.09504 28 N 1 ZZY 0.00391 0.10070 29 N 1 XYZ 0.00117 0.00242 30 H 2 S 0.26183 0.23220 31 H 2 S 0.41977 0.35368 32 H 2 S 0.06630 0.14159 33 H 2 X 0.01098 0.02173 34 H 2 Y 0.01268 0.02808 35 H 2 Z 0.01511 0.03238 36 H 3 S 0.26185 0.23105 37 H 3 S 0.41975 0.35338 38 H 3 S 0.06628 0.14161 39 H 3 X 0.01132 0.02641 40 H 3 Y 0.01236 0.02378 41 H 3 Z 0.01508 0.03203 42 H 4 S 0.26185 0.23388 43 H 4 S 0.41975 0.35428 44 H 4 S 0.06628 0.14160 45 H 4 X 0.01586 0.03089 46 H 4 Y 0.01221 0.02375 47 H 4 Z 0.01069 0.02676 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 6.5192113 2 0.3736128 0.4879870 3 0.3736202 -0.0374722 0.4879643 4 0.3736227 -0.0374712 -0.0374713 0.4879552 5 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 N 7.640067 -0.640067 7.570942 -0.570942 2 H 0.786656 0.213344 0.809666 0.190334 3 H 0.786641 0.213359 0.808251 0.191749 4 H 0.786635 0.213365 0.811141 0.188859 5 X 0.000000 0.000000 0.000000 0.000000 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 1.025 0.950 1 3 1.025 0.950 1 4 1.025 0.950 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 N 2.850 2.850 0.000 2 H 0.953 0.953 0.000 3 H 0.953 0.953 0.000 4 H 0.953 0.953 0.000 5 X 0.000 0.000 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.668532 1.398004 -1.058781 0.00 (A.U.) DX DY DZ /D/ (DEBYE) -0.942692 0.683852 1.465136 1.871615 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 5.1 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 6.4 SECONDS, CPU UTILIZATION IS 79.84% ---- SURFACE MAPPING GEOMETRY ---- COORD 1= 0.800 COORD 2= 0.000 HAS ENERGY VALUE -56.209771 N 0.39134 0.71254 -0.61868 H 0.00210 -0.00410 0.00200 H 0.95080 1.30790 0.00000 H -0.41360 1.29420 -0.87150 0.75387 0.44960 -1.18213 ---------------------------------- ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z N 7.0 0.7871205963 1.3119910041 -1.2430978805 H 1.0 0.0039684246 -0.0077478765 0.0037794520 H 1.0 1.7967514691 2.4715725249 0.0000000000 H 1.0 -0.7815906685 2.4456832599 -1.6468962361 X 0.0 1.4246012675 0.8496200860 -2.2339078668 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 N 2 H 3 H 4 H 5 X 1 N 0.0000000 1.0463456 * 1.0462834 * 1.0462687 * 0.6697538 * 2 H 1.0463456 * 0.0000000 1.6190675 * 1.6190712 * 1.4741668 * 3 H 1.0462834 * 1.6190675 * 0.0000000 1.6190390 * 1.4740764 * 4 H 1.0462687 * 1.6190712 * 1.6190390 * 0.0000000 1.4740492 * 5 X 0.6697538 * 1.4741668 * 1.4740764 * 1.4740492 * 0.0000000 * ... LESS THAN 3.000 ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 5.1 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 6.4 SECONDS, CPU UTILIZATION IS 79.84% -------------------- 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 99271 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 = 34 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 214 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 776 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 2864 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC =13331 II,JST,KST,LST = 8 1 1 1 NREC = 2 INTLOC =11846 II,JST,KST,LST = 9 1 1 1 NREC = 3 INTLOC =11757 II,JST,KST,LST = 10 1 1 1 NREC = 4 INTLOC =13157 II,JST,KST,LST = 11 1 1 1 NREC = 8 INTLOC =12101 II,JST,KST,LST = 12 1 1 1 NREC = 10 INTLOC = 5447 II,JST,KST,LST = 13 1 1 1 NREC = 12 INTLOC = 792 II,JST,KST,LST = 14 1 1 1 NREC = 13 INTLOC =13247 II,JST,KST,LST = 15 1 1 1 NREC = 20 INTLOC = 4262 II,JST,KST,LST = 16 1 1 1 NREC = 22 INTLOC =11326 II,JST,KST,LST = 17 1 1 1 NREC = 25 INTLOC = 6101 II,JST,KST,LST = 18 1 1 1 NREC = 28 INTLOC = 3715 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 554759 37 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.11 TOTAL CPU TIME = 5.2 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 6.5 SECONDS, CPU UTILIZATION IS 80.06% -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 11.6015061767 MAXIT = 30 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T DENSITY MATRIX CONV= 1.00E-05 SOSCF WILL OPTIMIZE 210 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF STEP= 46961 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -56.2044167698 -56.2044167698 0.018882331 0.010643800 2 1 0 -56.2052320389 -0.0008152691 0.009942322 0.003672107 3 2 0 -56.2053420848 -0.0001100459 0.000672831 0.000874558 4 3 0 -56.2053501498 -0.0000080650 0.000561939 0.000351189 5 4 0 -56.2053512195 -0.0000010698 0.000153036 0.000051572 6 5 0 -56.2053512627 -0.0000000432 0.000050251 0.000016427 7 6 0 -56.2053512675 -0.0000000048 0.000006274 0.000004135 8 7 0 -56.2053512676 -0.0000000001 0.000002077 0.000001140 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.1 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -56.2053512676 AFTER 8 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -15.5461 -1.1289 -0.6015 -0.6015 -0.4390 A A A A A 1 N 1 S 0.557740 -0.106558 0.000000 0.000002 0.040185 2 N 1 S 0.468084 -0.174816 -0.000001 0.000004 0.069492 3 N 1 X -0.002021 -0.019044 0.168083 0.062668 -0.124496 4 N 1 Y 0.001466 0.013821 -0.024291 0.191758 0.090311 5 N 1 Z 0.003141 0.029596 0.119484 -0.049173 0.193490 6 N 1 S 0.005043 0.470059 0.000002 -0.000010 -0.210629 7 N 1 X 0.003771 -0.032055 0.248534 0.092664 -0.180639 8 N 1 Y -0.002736 0.023263 -0.035918 0.283542 0.131038 9 N 1 Z -0.005862 0.049816 0.176673 -0.072710 0.280746 10 N 1 S 0.000171 0.349146 0.000005 -0.000025 -0.247750 11 N 1 X -0.000094 -0.014572 0.173528 0.064704 -0.224662 12 N 1 Y 0.000068 0.010574 -0.025078 0.197984 0.162973 13 N 1 Z 0.000146 0.022647 0.123355 -0.050771 0.349167 14 N 1 XX -0.000394 0.005387 -0.018552 0.002792 0.002410 15 N 1 YY -0.000413 0.005962 -0.000263 0.004990 -0.000580 16 N 1 ZZ -0.000336 0.003661 0.018815 -0.007782 0.011343 17 N 1 XY -0.000034 0.001018 0.025428 -0.012203 -0.005287 18 N 1 XZ -0.000073 0.002187 0.006656 0.019816 -0.011325 19 N 1 YZ 0.000053 -0.001584 0.011834 0.026316 0.008216 20 N 1 XXX -0.001898 -0.001615 0.006805 0.001080 -0.005712 21 N 1 YYY 0.001331 -0.000348 -0.000914 0.007535 0.003618 22 N 1 ZZZ 0.002928 0.000775 0.002771 -0.001150 0.005413 23 N 1 XXY 0.000701 0.003381 -0.001234 0.004683 0.002840 24 N 1 XXZ 0.001304 -0.000025 0.004753 -0.000233 0.001751 25 N 1 YYX -0.000882 -0.001832 0.004486 0.002950 -0.002930 26 N 1 YYZ 0.001377 0.003075 0.003567 -0.003179 0.004690 27 N 1 ZZX -0.000824 0.001366 0.003318 0.001915 0.001777 28 N 1 ZZY 0.000598 -0.001005 0.000013 0.004528 -0.001297 29 N 1 XYZ 0.000127 0.005425 0.000261 0.000546 0.005164 30 H 2 S 0.000179 0.085752 0.021825 -0.160565 0.049527 31 H 2 S 0.000171 0.085358 0.034377 -0.252910 0.039786 32 H 2 S -0.000020 0.003139 0.013948 -0.102631 0.035086 33 H 2 X 0.000024 0.006042 0.015876 -0.007991 -0.008557 34 H 2 Y 0.000085 0.013854 0.001945 -0.013214 0.011523 35 H 2 Z -0.000039 -0.009677 0.007126 0.017070 0.013215 36 H 3 S 0.000179 0.085765 0.128146 0.099181 0.049523 37 H 3 S 0.000171 0.085366 0.201837 0.156218 0.039773 38 H 3 S -0.000020 0.003138 0.081895 0.063390 0.035075 39 H 3 X -0.000073 -0.011277 -0.004822 -0.009378 -0.013605 40 H 3 Y -0.000050 -0.010097 -0.019420 0.002605 0.004542 41 H 3 Z -0.000039 -0.009642 -0.006841 -0.017159 0.013227 42 H 4 S 0.000179 0.085767 -0.149969 0.061381 0.049523 43 H 4 S 0.000171 0.085368 -0.236207 0.096680 0.039772 44 H 4 S -0.000020 0.003138 -0.095839 0.039230 0.035073 45 H 4 X 0.000067 0.013632 -0.013398 0.016494 -0.006346 46 H 4 Y -0.000048 -0.009847 0.017814 0.007937 0.004616 47 H 4 Z 0.000050 0.006268 -0.001952 0.000776 0.017864 6 7 8 9 10 0.1479 0.2264 0.2264 0.5004 0.5004 A A A A A 1 N 1 S -0.040460 -0.000002 0.000001 0.000003 -0.000001 2 N 1 S -0.076612 -0.000004 0.000001 0.000006 -0.000001 3 N 1 X -0.034351 0.028826 0.102925 0.024686 0.067248 4 N 1 Y 0.024907 0.115076 -0.004853 0.076625 -0.009305 5 N 1 Z 0.053392 -0.035165 0.068489 -0.019892 0.047615 6 N 1 S 0.106530 -0.000002 0.000000 -0.000021 0.000006 7 N 1 X -0.048434 0.039555 0.141227 0.037637 0.102541 8 N 1 Y 0.035120 0.157901 -0.006658 0.116829 -0.014188 9 N 1 Z 0.075282 -0.048253 0.093977 -0.030326 0.072602 10 N 1 S 1.319565 0.000110 -0.000029 0.000135 -0.000050 11 N 1 X -0.148708 0.164859 0.588670 0.346586 0.944526 12 N 1 Y 0.107832 0.658132 -0.027755 1.076044 -0.130698 13 N 1 Z 0.231139 -0.201114 0.391718 -0.279223 0.668720 14 N 1 XX -0.032826 -0.004651 -0.003901 -0.007376 -0.006241 15 N 1 YY -0.033223 0.006852 -0.000426 0.010580 -0.001478 16 N 1 ZZ -0.031648 -0.002212 0.004330 -0.003205 0.007720 17 N 1 XY -0.000698 -0.000312 -0.004342 -0.001575 -0.005342 18 N 1 XZ -0.001494 -0.002388 0.002406 -0.002395 0.004254 19 N 1 YZ 0.001085 -0.000230 -0.002718 0.000566 -0.003525 20 N 1 XXX -0.001994 -0.006783 -0.024412 -0.004962 -0.001934 21 N 1 YYY -0.000694 -0.026457 0.001115 -0.002055 0.000367 22 N 1 ZZZ 0.000706 0.009061 -0.017651 0.003675 -0.008859 23 N 1 XXY 0.004676 -0.011969 0.001557 0.002925 -0.001226 24 N 1 XXZ -0.000197 0.004324 -0.005185 0.002888 0.009022 25 N 1 YYX -0.002457 -0.001891 -0.010694 0.006174 0.003566 26 N 1 YYZ 0.004139 0.001939 -0.007016 -0.008243 0.003888 27 N 1 ZZX 0.001986 -0.004108 -0.010474 0.001011 0.000477 28 N 1 ZZY -0.001460 -0.012814 -0.000510 0.001479 0.000533 29 N 1 XYZ 0.007589 0.000932 -0.000593 0.002460 0.000140 30 H 2 S -0.024301 0.027442 -0.001406 0.089468 -0.011691 31 H 2 S 0.011953 -0.151327 0.007763 1.458471 -0.190595 32 H 2 S -0.699162 1.879503 -0.096384 -0.615187 0.080379 33 H 2 X -0.000849 -0.008198 0.002875 0.012959 0.009322 34 H 2 Y 0.002630 -0.012126 0.000647 0.025359 -0.003203 35 H 2 Z 0.001289 0.013303 0.000885 -0.017568 0.009331 36 H 3 S -0.024294 -0.014937 -0.023052 -0.054851 -0.071628 37 H 3 S 0.011953 0.082395 0.127201 -0.894230 -1.167823 38 H 3 S -0.699109 -1.023294 -1.579597 0.377108 0.492406 39 H 3 X -0.002762 -0.005488 -0.007098 0.009923 0.018428 40 H 3 Y -0.000015 -0.004428 -0.011129 0.019871 0.008854 41 H 3 Z 0.001294 -0.008499 -0.010232 0.005743 0.018997 42 H 4 S -0.024293 -0.012498 0.024457 -0.034602 0.083316 43 H 4 S 0.011952 0.068955 -0.134968 -0.564136 1.358405 44 H 4 S -0.699097 -0.856339 1.676014 0.237888 -0.572731 45 H 4 X -0.000013 0.008757 -0.013392 -0.002889 0.026752 46 H 4 Y 0.000013 -0.003131 0.011313 0.016852 -0.013194 47 H 4 Z 0.003050 0.001209 -0.002375 -0.004279 0.010256 11 12 13 14 15 0.6788 0.8025 0.9385 0.9385 1.0449 A A A A A 1 N 1 S -0.055412 -0.001911 0.000002 -0.000001 0.088057 2 N 1 S -0.085407 0.002269 0.000004 -0.000001 0.116405 3 N 1 X -0.016763 0.153612 -0.082089 -0.259780 -0.003916 4 N 1 Y 0.012149 -0.111431 -0.292730 0.022051 0.002837 5 N 1 Z 0.026059 -0.238744 0.083805 -0.177437 0.006089 6 N 1 S 0.229546 -0.089840 0.000010 -0.000005 -1.522923 7 N 1 X -0.027119 0.280862 -0.154479 -0.488841 0.016101 8 N 1 Y 0.019671 -0.203726 -0.550855 0.041494 -0.011659 9 N 1 Z 0.042152 -0.436520 0.157709 -0.333895 -0.025029 10 N 1 S 1.933087 0.902872 -0.000161 0.000057 4.835558 11 N 1 X -0.647486 -0.711843 0.444498 1.406412 -0.519921 12 N 1 Y 0.469928 0.516323 1.584816 -0.119371 0.377208 13 N 1 Z 1.006272 1.106370 -0.453826 0.960667 0.808063 14 N 1 XX 0.048435 0.023518 0.018465 -0.012284 -0.211305 15 N 1 YY 0.045909 0.029333 -0.013457 0.001873 -0.212666 16 N 1 ZZ 0.055960 0.006135 -0.005009 0.010411 -0.207285 17 N 1 XY -0.004464 0.010284 -0.015617 0.043626 -0.002398 18 N 1 XZ -0.009542 0.022040 0.031101 0.002445 -0.005102 19 N 1 YZ 0.006935 -0.015985 0.033184 0.024350 0.003721 20 N 1 XXX -0.009508 0.075764 -0.055450 -0.138536 -0.055455 21 N 1 YYY -0.005488 -0.063986 -0.161552 0.012495 0.012641 22 N 1 ZZZ 0.006519 -0.126983 0.048586 -0.103027 0.070388 23 N 1 XXY 0.026390 -0.007593 -0.060957 -0.005861 0.069931 24 N 1 XXZ 0.001002 -0.058789 0.020699 -0.031793 0.027708 25 N 1 YYX -0.013319 0.027280 -0.011629 -0.050437 -0.045015 26 N 1 YYZ 0.022447 -0.041061 0.010224 -0.033479 0.073801 27 N 1 ZZX 0.005361 0.044934 -0.008122 -0.061636 -0.006661 28 N 1 ZZY -0.004000 -0.032681 -0.058028 0.014388 0.004591 29 N 1 XYZ 0.037494 0.031015 -0.000425 0.005479 0.080567 30 H 2 S -0.044337 0.012721 -0.030918 0.002611 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0.074955 19 N 1 YZ 0.105105 0.324560 0.202098 -0.000373 -0.054435 20 N 1 XXX 0.923570 0.510401 0.654058 -0.457215 -0.023229 21 N 1 YYY -0.127354 1.188581 -0.165480 0.019304 -0.198277 22 N 1 ZZZ 1.285127 -0.037709 0.097026 0.001106 -0.105022 23 N 1 XXY 0.005675 0.300953 0.575930 0.352145 0.412250 24 N 1 XXZ -0.532525 0.182486 0.767342 -0.559362 -0.079754 25 N 1 YYX 0.064431 0.389029 0.121196 0.884331 -0.167891 26 N 1 YYZ -0.068110 -0.567550 0.180159 0.556923 0.291246 27 N 1 ZZX 0.287879 -0.500197 0.509567 -0.272894 0.153686 28 N 1 ZZY -0.048288 -0.171930 -0.583474 -0.378729 -0.113477 29 N 1 XYZ 0.015250 0.333604 -0.367269 -0.214363 0.648608 30 H 2 S 0.007737 0.056061 -0.007981 -0.000020 -0.299298 31 H 2 S -0.092673 0.734958 -0.104723 -0.000293 0.177567 32 H 2 S 0.029012 -0.140433 0.020005 0.000052 -0.203911 33 H 2 X -0.209567 0.342427 -0.222523 -0.278940 0.019001 34 H 2 Y -0.065892 0.099755 -0.015959 -0.002839 0.114491 35 H 2 Z -0.087864 -0.591386 -0.026721 -0.177850 -0.031542 36 H 3 S 0.048842 -0.034995 -0.044581 0.000068 -0.299273 37 H 3 S -0.585614 -0.458089 -0.584169 0.000900 0.177693 38 H 3 S 0.183266 0.087538 0.111608 -0.000163 -0.203959 39 H 3 X 0.308668 0.029225 -0.047462 0.085040 -0.102897 40 H 3 Y 0.359328 0.108666 0.403212 -0.266025 -0.054059 41 H 3 Z 0.133414 0.445127 0.389469 0.177978 -0.031368 42 H 4 S -0.056566 -0.021152 0.052591 -0.000048 -0.299266 43 H 4 S 0.678403 -0.276741 0.688839 -0.000606 0.177733 44 H 4 S -0.212278 0.052885 -0.131610 0.000111 -0.203974 45 H 4 X 0.338102 -0.306202 0.442262 0.193721 0.072517 46 H 4 Y -0.352080 -0.011547 -0.413482 0.268801 -0.052319 47 H 4 Z 0.263103 0.096597 -0.239696 -0.000214 0.080665 41 42 43 44 45 4.9931 4.9933 5.7885 12.0025 12.0077 A A A A A 1 N 1 S -0.000027 0.000007 -0.118375 -0.007594 -0.000015 2 N 1 S -0.000101 0.000028 -0.479348 -0.023656 -0.000046 3 N 1 X -0.062612 -0.204193 -0.084863 1.631069 -0.934530 4 N 1 Y -0.229605 0.015310 0.061604 -1.177331 -3.004415 5 N 1 Z 0.066915 -0.138537 0.131880 -2.536543 0.793593 6 N 1 S 0.000436 -0.000119 1.701626 0.100507 0.000172 7 N 1 X -0.073858 -0.240715 0.015174 -5.404596 3.096002 8 N 1 Y -0.270787 0.018046 -0.011094 3.901108 9.953308 9 N 1 Z 0.078938 -0.163322 -0.023552 8.404916 -2.629096 10 N 1 S -0.000251 0.000063 -1.609169 -0.505867 -0.000919 11 N 1 X -0.022593 -0.073902 0.305631 0.181410 -0.070830 12 N 1 Y -0.083140 0.005552 -0.221711 -0.131153 -0.228120 13 N 1 Z 0.024115 -0.050102 -0.475018 -0.282066 0.060076 14 N 1 XX 0.308180 -0.335947 -1.465510 -0.126915 -0.040865 15 N 1 YY -0.157497 0.026417 -1.534021 -0.135672 0.014384 16 N 1 ZZ -0.151413 0.309735 -1.260113 -0.101262 0.025767 17 N 1 XY -0.353655 0.854776 -0.121274 -0.015422 0.053409 18 N 1 XZ 0.625724 0.106811 -0.260374 -0.032572 -0.100879 19 N 1 YZ 0.706533 0.479123 0.188590 0.023914 -0.119812 20 N 1 XXX -0.317783 0.673629 0.435911 3.000188 -1.680590 21 N 1 YYY 0.448205 -0.015241 -0.076407 -2.141134 -5.498330 22 N 1 ZZZ -0.103441 0.207236 -0.460285 -4.638882 1.447516 23 N 1 XXY 0.718556 -0.603940 -0.592888 -1.014650 -2.491982 24 N 1 XXZ -0.126409 0.500341 -0.157972 -2.068810 0.649861 25 N 1 YYX 0.343793 0.804084 0.370355 1.359725 -0.790121 26 N 1 YYZ -0.386867 0.571686 -0.610508 -2.118232 0.676509 27 N 1 ZZX 0.692668 0.282024 -0.063292 1.309502 -0.803973 28 N 1 ZZY 0.917460 0.475183 0.047920 -0.944788 -2.504738 29 N 1 XYZ -0.098810 0.296697 -0.791676 -0.086416 0.002287 30 H 2 S 0.962519 -0.072989 0.606368 0.078980 -0.135931 31 H 2 S 0.163474 -0.012448 1.050299 0.238133 -0.088798 32 H 2 S 0.075525 -0.005719 -0.022014 0.014442 -0.046946 33 H 2 X 0.308418 0.091069 0.339811 0.058247 -0.081767 34 H 2 Y 0.621182 -0.045973 0.643530 0.136347 -0.132251 35 H 2 Z -0.473608 0.109049 -0.542139 -0.093333 0.132638 36 H 3 S -0.544456 -0.797223 0.606792 0.078671 0.082324 37 H 3 S -0.092156 -0.135363 1.050495 0.237936 0.054310 38 H 3 S -0.042745 -0.062532 -0.022005 0.014322 0.028382 39 H 3 X 0.252050 0.430847 -0.505608 -0.111123 -0.062952 40 H 3 Y 0.361226 0.336440 -0.525579 -0.097935 -0.065618 41 H 3 Z 0.209611 0.436654 -0.540572 -0.092648 -0.084654 42 H 4 S -0.418061 0.870214 0.606895 0.078622 0.054097 43 H 4 S -0.070725 0.147649 1.050539 0.237906 0.035802 44 H 4 S -0.032822 0.068264 -0.022003 0.014302 0.018640 45 H 4 X -0.210094 0.620802 0.710521 0.132099 0.071145 46 H 4 Y 0.302432 -0.376147 -0.513419 -0.095445 -0.038360 47 H 4 Z -0.110465 0.229597 0.236203 0.062736 0.014549 46 47 12.0077 40.9476 A A 1 N 1 S 0.000004 -2.225834 2 N 1 S 0.000012 2.640979 3 N 1 X -2.642627 -0.019258 4 N 1 Y 0.332389 0.013976 5 N 1 Z -1.853569 0.029930 6 N 1 S -0.000043 -1.094166 7 N 1 X 8.754728 0.059594 8 N 1 Y -1.101168 -0.043232 9 N 1 Z 6.140671 -0.092621 10 N 1 S 0.000233 -0.088980 11 N 1 X -0.200609 -0.035200 12 N 1 Y 0.025249 0.025535 13 N 1 Z -0.140651 0.054709 14 N 1 XX 0.063868 0.642098 15 N 1 YY -0.003964 0.650704 16 N 1 ZZ -0.059720 0.616331 17 N 1 XY -0.137106 0.015228 18 N 1 XZ -0.017389 0.032667 19 N 1 YZ -0.069881 -0.023676 20 N 1 XXX -4.853324 -0.093848 21 N 1 YYY 0.607311 0.047676 22 N 1 ZZZ -3.380473 0.127578 23 N 1 XXY 0.309428 0.068883 24 N 1 XXZ -1.549597 0.053020 25 N 1 YYX -2.203512 -0.056907 26 N 1 YYZ -1.548902 0.091413 27 N 1 ZZX -2.168641 -0.020255 28 N 1 ZZY 0.244708 0.014519 29 N 1 XYZ -0.017804 0.067162 30 H 2 S 0.016259 -0.062013 31 H 2 S 0.010576 -0.181402 32 H 2 S 0.005618 0.050720 33 H 2 X 0.019542 -0.058956 34 H 2 Y 0.015902 -0.110632 35 H 2 Z -0.009624 0.094044 36 H 3 S 0.109711 -0.062045 37 H 3 S 0.071845 -0.181439 38 H 3 S 0.037858 0.050733 39 H 3 X -0.078819 0.086739 40 H 3 Y -0.102747 0.090851 41 H 3 Z -0.102422 0.093760 42 H 4 S -0.126097 -0.062052 43 H 4 S -0.082756 -0.181448 44 H 4 S -0.043494 0.050736 45 H 4 X -0.148585 -0.122826 46 H 4 Y 0.112977 0.088752 47 H 4 Z -0.033795 -0.040096 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.13 TOTAL CPU TIME = 5.4 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 6.6 SECONDS, CPU UTILIZATION IS 80.45% ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -98.9796250090 TWO ELECTRON ENERGY = 31.1727675647 NUCLEAR REPULSION ENERGY = 11.6015061767 ------------------ TOTAL ENERGY = -56.2053512676 ELECTRON-ELECTRON POTENTIAL ENERGY = 31.1727675647 NUCLEUS-ELECTRON POTENTIAL ENERGY = -155.0259262638 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 11.6015061767 ------------------ TOTAL POTENTIAL ENERGY = -112.2516525225 TOTAL KINETIC ENERGY = 56.0463012549 VIRIAL RATIO (V/T) = 2.0028378325 --------------------------------------- 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 1.999870 1.464039 1.135885 1.135877 1.876829 2 0.000043 0.178627 0.018466 0.557646 0.041064 3 0.000043 0.178663 0.358178 0.217891 0.041054 4 0.000043 0.178671 0.487471 0.088585 0.041053 5 0.000000 0.000000 0.000000 0.000000 0.000000 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 N 1 S 1.09466 1.03934 2 N 1 S 0.89998 0.92164 3 N 1 X 0.23782 0.22498 4 N 1 Y 0.22822 0.21526 5 N 1 Z 0.26649 0.25387 6 N 1 S 0.86177 0.48022 7 N 1 X 0.55121 0.32517 8 N 1 Y 0.53498 0.31431 9 N 1 Z 0.59967 0.35613 10 N 1 S 0.73852 0.37430 11 N 1 X 0.46414 0.41351 12 N 1 Y 0.41684 0.38751 13 N 1 Z 0.60551 0.49071 14 N 1 XX 0.00840 0.16929 15 N 1 YY 0.00816 0.16791 16 N 1 ZZ 0.00301 0.16456 17 N 1 XY 0.00924 0.01661 18 N 1 XZ 0.00510 0.00847 19 N 1 YZ 0.00920 0.01553 20 N 1 XXX 0.01319 0.19800 21 N 1 YYY 0.01216 0.18681 22 N 1 ZZZ 0.00925 0.21122 23 N 1 XXY 0.00686 0.10354 24 N 1 XXZ 0.00477 0.10384 25 N 1 YYX 0.00726 0.10684 26 N 1 YYZ 0.00832 0.11440 27 N 1 ZZX 0.00253 0.09335 28 N 1 ZZY 0.00423 0.10014 29 N 1 XYZ 0.00101 0.00231 30 H 2 S 0.25592 0.23007 31 H 2 S 0.42801 0.35854 32 H 2 S 0.07306 0.14584 33 H 2 X 0.01108 0.02136 34 H 2 Y 0.01258 0.02606 35 H 2 Z 0.01521 0.03117 36 H 3 S 0.25594 0.22933 37 H 3 S 0.42799 0.35834 38 H 3 S 0.07303 0.14587 39 H 3 X 0.01109 0.02424 40 H 3 Y 0.01260 0.02342 41 H 3 Z 0.01518 0.03088 42 H 4 S 0.25594 0.23220 43 H 4 S 0.42799 0.35933 44 H 4 S 0.07303 0.14585 45 H 4 X 0.01619 0.03017 46 H 4 Y 0.01244 0.02346 47 H 4 Z 0.01024 0.02412 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 6.5148557 2 0.3658751 0.5070443 3 0.3658830 -0.0385371 0.5070202 4 0.3658859 -0.0385361 -0.0385361 0.5070103 5 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 N 7.612500 -0.612500 7.559753 -0.559753 2 H 0.795846 0.204154 0.813049 0.186951 3 H 0.795830 0.204170 0.812065 0.187935 4 H 0.795824 0.204176 0.815133 0.184867 5 X 0.000000 0.000000 0.000000 0.000000 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 1.046 0.952 1 3 1.046 0.952 1 4 1.046 0.952 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 N 2.857 2.857 0.000 2 H 0.955 0.955 0.000 3 H 0.955 0.955 0.000 4 H 0.955 0.955 0.000 5 X 0.000 0.000 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.707672 1.369616 -1.119614 0.00 (A.U.) DX DY DZ /D/ (DEBYE) -1.009971 0.732662 1.569700 2.005192 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 5.4 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 6.6 SECONDS, CPU UTILIZATION IS 80.45% ---- SURFACE MAPPING GEOMETRY ---- COORD 1= 0.850 COORD 2= 0.000 HAS ENERGY VALUE -56.205351 N 0.41653 0.69428 -0.65782 H 0.00210 -0.00410 0.00200 H 0.95080 1.30790 0.00000 H -0.41360 1.29420 -0.87150 0.75387 0.44960 -1.18213 ---------------------------------- ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z N 7.0 0.8347112679 1.2774730281 -1.3170661039 H 1.0 0.0039684246 -0.0077478765 0.0037794520 H 1.0 1.7967514691 2.4715725249 0.0000000000 H 1.0 -0.7815906685 2.4456832599 -1.6468962361 X 0.0 1.4246012675 0.8496200860 -2.2339078668 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 N 2 H 3 H 4 H 5 X 1 N 0.0000000 1.0697445 * 1.0696789 * 1.0696628 * 0.6197538 * 2 H 1.0697445 * 0.0000000 1.6190675 * 1.6190712 * 1.4741668 * 3 H 1.0696789 * 1.6190675 * 0.0000000 1.6190390 * 1.4740764 * 4 H 1.0696628 * 1.6190712 * 1.6190390 * 0.0000000 1.4740492 * 5 X 0.6197538 * 1.4741668 * 1.4740764 * 1.4740492 * 0.0000000 * ... LESS THAN 3.000 ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 5.4 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 6.6 SECONDS, CPU UTILIZATION IS 80.45% -------------------- 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 99271 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 = 34 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 214 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 776 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 2864 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC =13331 II,JST,KST,LST = 8 1 1 1 NREC = 2 INTLOC =11846 II,JST,KST,LST = 9 1 1 1 NREC = 3 INTLOC =11757 II,JST,KST,LST = 10 1 1 1 NREC = 4 INTLOC =13157 II,JST,KST,LST = 11 1 1 1 NREC = 8 INTLOC =12101 II,JST,KST,LST = 12 1 1 1 NREC = 10 INTLOC = 5447 II,JST,KST,LST = 13 1 1 1 NREC = 12 INTLOC = 792 II,JST,KST,LST = 14 1 1 1 NREC = 13 INTLOC =13247 II,JST,KST,LST = 15 1 1 1 NREC = 20 INTLOC = 4262 II,JST,KST,LST = 16 1 1 1 NREC = 22 INTLOC =11327 II,JST,KST,LST = 17 1 1 1 NREC = 25 INTLOC = 6102 II,JST,KST,LST = 18 1 1 1 NREC = 28 INTLOC = 3716 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 554761 37 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.08 TOTAL CPU TIME = 5.4 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 6.7 SECONDS, CPU UTILIZATION IS 80.68% -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 11.3692062712 MAXIT = 30 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T DENSITY MATRIX CONV= 1.00E-05 SOSCF WILL OPTIMIZE 210 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF STEP= 46961 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -56.1971372845 -56.1971372845 0.024111480 0.009218951 2 1 0 -56.1979553872 -0.0008181027 0.010376115 0.003840920 3 2 0 -56.1980710965 -0.0001157092 0.000824203 0.000990470 4 3 0 -56.1980795543 -0.0000084578 0.000561573 0.000358836 5 4 0 -56.1980806919 -0.0000011377 0.000175604 0.000051811 6 5 0 -56.1980807436 -0.0000000516 0.000065644 0.000018714 7 6 0 -56.1980807493 -0.0000000057 0.000005292 0.000003991 8 7 0 -56.1980807494 -0.0000000001 0.000001770 0.000001050 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.1 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -56.1980807494 AFTER 8 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -15.5573 -1.1233 -0.5890 -0.5890 -0.4476 A A A A A 1 N 1 S 0.557784 -0.106255 -0.000001 0.000003 0.042950 2 N 1 S 0.468145 -0.174478 -0.000001 0.000004 0.074170 3 N 1 X -0.002129 -0.019438 0.167107 0.062526 -0.122426 4 N 1 Y 0.001544 0.014107 -0.024383 0.190701 0.088807 5 N 1 Z 0.003309 0.030209 0.118898 -0.048768 0.190273 6 N 1 S 0.004770 0.471636 0.000002 -0.000012 -0.225254 7 N 1 X 0.004004 -0.032743 0.247434 0.092582 -0.177201 8 N 1 Y -0.002904 0.023762 -0.036104 0.282369 0.128541 9 N 1 Z -0.006222 0.050886 0.176052 -0.072211 0.275404 10 N 1 S 0.000119 0.351023 0.000006 -0.000028 -0.275959 11 N 1 X -0.000093 -0.014923 0.177119 0.066277 -0.215927 12 N 1 Y 0.000068 0.010828 -0.025844 0.202140 0.156634 13 N 1 Z 0.000145 0.023193 0.126022 -0.051695 0.335592 14 N 1 XX -0.000322 0.004919 -0.019423 0.001652 0.002022 15 N 1 YY -0.000342 0.005145 -0.000499 0.006555 -0.001259 16 N 1 ZZ -0.000262 0.004241 0.019923 -0.008207 0.011825 17 N 1 XY -0.000035 0.000399 0.024563 -0.012376 -0.005801 18 N 1 XZ -0.000075 0.000860 0.007251 0.019406 -0.012428 19 N 1 YZ 0.000055 -0.000621 0.011237 0.026329 0.009016 20 N 1 XXX -0.002018 -0.001681 0.006825 0.001235 -0.005118 21 N 1 YYY 0.001425 -0.000084 -0.000908 0.007383 0.003226 22 N 1 ZZZ 0.003114 0.001008 0.003350 -0.001383 0.005176 23 N 1 XXY 0.000728 0.002997 -0.001401 0.004489 0.002572 24 N 1 XXZ 0.001387 0.000110 0.004008 -0.000482 0.001776 25 N 1 YYX -0.000931 -0.001703 0.004312 0.002488 -0.002637 26 N 1 YYZ 0.001452 0.002846 0.003335 -0.002519 0.004216 27 N 1 ZZX -0.000876 0.001187 0.003169 0.002081 0.001180 28 N 1 ZZY 0.000635 -0.000873 0.000191 0.004593 -0.000863 29 N 1 XYZ 0.000114 0.004788 0.000393 0.000280 0.004285 30 H 2 S 0.000171 0.083856 0.021614 -0.157635 0.053086 31 H 2 S 0.000189 0.086490 0.035094 -0.255945 0.052370 32 H 2 S -0.000021 0.003629 0.015082 -0.110010 0.039171 33 H 2 X 0.000027 0.006564 0.016399 -0.008832 -0.007440 34 H 2 Y 0.000080 0.013919 0.001898 -0.012729 0.013379 35 H 2 Z -0.000043 -0.010496 0.007160 0.018534 0.011437 36 H 3 S 0.000171 0.083869 0.125714 0.097535 0.053081 37 H 3 S 0.000189 0.086499 0.204108 0.158358 0.052356 38 H 3 S -0.000021 0.003628 0.087717 0.068061 0.039158 39 H 3 X -0.000067 -0.011176 -0.004146 -0.009020 -0.015021 40 H 3 Y -0.000051 -0.010615 -0.020226 0.002432 0.002897 41 H 3 Z -0.000043 -0.010460 -0.007801 -0.018245 0.011455 42 H 4 S 0.000171 0.083872 -0.147327 0.060100 0.053080 43 H 4 S 0.000189 0.086501 -0.239195 0.097577 0.052354 44 H 4 S -0.000021 0.003628 -0.102795 0.041937 0.039156 45 H 4 X 0.000068 0.014339 -0.014238 0.017108 -0.004120 46 H 4 Y -0.000049 -0.010359 0.018617 0.008034 0.003006 47 H 4 Z 0.000044 0.005838 -0.000772 0.000292 0.018418 6 7 8 9 10 0.1439 0.2235 0.2235 0.4891 0.4891 A A A A A 1 N 1 S -0.039849 -0.000002 0.000001 0.000003 -0.000001 2 N 1 S -0.075357 -0.000004 0.000001 0.000005 -0.000001 3 N 1 X -0.038124 0.031510 0.106567 0.025305 0.069554 4 N 1 Y 0.027643 0.119557 -0.006770 0.079195 -0.009386 5 N 1 Z 0.059257 -0.035529 0.071727 -0.020694 0.049137 6 N 1 S 0.107780 -0.000001 0.000000 -0.000024 0.000007 7 N 1 X -0.053627 0.043742 0.147929 0.037318 0.102582 8 N 1 Y 0.038884 0.165965 -0.009397 0.116793 -0.013843 9 N 1 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44 H 4 S 0.245863 -0.008354 0.168598 -0.079882 -0.046038 45 H 4 X -0.277387 -0.823494 -0.347635 -0.183780 -0.557403 46 H 4 Y 0.261448 0.594646 -0.031700 -0.465538 0.403817 47 H 4 Z -0.132011 -0.597100 0.150785 -0.070593 0.185153 31 32 33 34 35 3.3172 3.3172 3.8741 3.9915 4.1461 A A A A A 1 N 1 S -0.000008 0.000002 -0.044657 -0.032317 -0.000009 2 N 1 S -0.000017 0.000005 -0.128105 -0.093458 -0.000026 3 N 1 X 0.092850 0.318737 0.186200 0.109223 -0.066313 4 N 1 Y 0.357219 -0.018828 -0.135055 -0.079227 -0.200135 5 N 1 Z -0.106939 0.213855 -0.289399 -0.169748 0.050724 6 N 1 S 0.000142 -0.000039 0.485866 0.284356 0.000151 7 N 1 X 0.224364 0.770320 0.398667 0.234210 -0.129631 8 N 1 Y 0.863272 -0.045508 -0.289122 -0.169854 -0.391168 9 N 1 Z -0.258404 0.516834 -0.619639 -0.364014 0.099175 10 N 1 S 0.000192 -0.000059 1.446603 1.583978 0.000290 11 N 1 X 0.219923 0.754857 -0.084175 -0.244026 -0.003599 12 N 1 Y 0.846020 -0.044588 0.061093 0.177038 -0.010704 13 N 1 Z -0.253304 0.506480 0.130812 0.379268 0.002788 14 N 1 XX 0.233558 -0.425300 -0.154184 -0.141306 -0.054231 15 N 1 YY -0.026950 0.015234 -0.146785 -0.169569 0.192806 16 N 1 ZZ -0.206597 0.410063 -0.176359 -0.056987 -0.138662 17 N 1 XY -0.390289 0.802845 0.013096 -0.049936 -0.178260 18 N 1 XZ 0.606542 0.170095 0.028115 -0.106904 0.232310 19 N 1 YZ 0.728164 0.457520 -0.020368 0.077583 0.352836 20 N 1 XXX -0.114440 -0.508835 -0.328403 -0.851493 0.715957 21 N 1 YYY -0.562342 0.028691 0.102754 0.936247 1.095693 22 N 1 ZZZ 0.152672 -0.304894 0.935253 0.721192 -0.521979 23 N 1 XXY -0.284498 0.036549 0.361810 -0.323950 0.173122 24 N 1 XXZ 0.069617 -0.202346 0.494736 0.217687 -0.341491 25 N 1 YYX -0.099416 -0.264334 -0.247523 -0.145099 -0.364214 26 N 1 YYZ 0.121664 -0.180743 0.393523 0.196826 0.554475 27 N 1 ZZX -0.090964 -0.233619 -0.690718 0.398189 0.040781 28 N 1 ZZY -0.284132 -0.005301 0.500469 -0.287044 0.279728 29 N 1 XYZ -0.006563 -0.010839 -0.181017 -0.029797 -0.193635 30 H 2 S 0.284377 -0.017579 0.009560 0.034581 -0.053058 31 H 2 S 0.629063 -0.038857 -0.689265 -0.762881 0.713689 32 H 2 S 0.336530 -0.020805 0.006142 0.006356 -0.225246 33 H 2 X 0.300729 -0.039899 -0.119789 -0.054714 0.155366 34 H 2 Y 0.485895 -0.030236 -0.330252 -0.382460 0.473594 35 H 2 Z -0.481365 0.016120 0.192743 0.091675 -0.313727 36 H 3 S -0.157500 -0.237605 0.009507 0.034546 0.032976 37 H 3 S -0.348302 -0.525319 -0.689323 -0.762970 -0.444224 38 H 3 S -0.186310 -0.281106 0.006112 0.006342 0.140125 39 H 3 X 0.208866 0.303331 0.276387 0.346210 0.293598 40 H 3 Y 0.226761 0.378654 0.217627 0.172003 0.047965 41 H 3 Z 0.276647 0.392628 0.191942 0.090873 0.286398 42 H 4 S -0.127057 0.255228 0.009494 0.034545 0.020024 43 H 4 S -0.280936 0.564236 -0.689340 -0.763019 -0.269887 44 H 4 S -0.150284 0.301928 0.006103 0.006349 0.085115 45 H 4 X -0.279165 0.527538 -0.293430 -0.230457 -0.297135 46 H 4 Y 0.173894 -0.395140 0.211916 0.166233 -0.063356 47 H 4 Z -0.060669 0.121941 -0.172022 -0.277459 -0.088789 36 37 38 39 40 4.1462 4.3097 4.3098 4.3430 4.5162 A A A A A 1 N 1 S 0.000003 -0.000002 0.000001 0.000000 -0.116594 2 N 1 S 0.000007 -0.000006 0.000002 0.000000 -0.435774 3 N 1 X -0.175182 -0.055894 -0.148777 0.000133 0.028685 4 N 1 Y 0.026362 -0.169860 0.021919 0.000047 -0.020794 5 N 1 Z -0.125015 0.043344 -0.105965 0.000064 -0.044590 6 N 1 S -0.000047 0.000093 -0.000032 0.000000 1.310263 7 N 1 X -0.342339 -0.108343 -0.288284 0.000256 0.056175 8 N 1 Y 0.051515 -0.329196 0.042471 0.000089 -0.040743 9 N 1 Z -0.244321 0.084033 -0.205342 0.000123 -0.087313 10 N 1 S -0.000093 -0.000107 0.000038 0.000000 1.631757 11 N 1 X -0.009365 0.045536 0.121219 -0.000124 -0.127238 12 N 1 Y 0.001402 0.138315 -0.017856 -0.000048 0.092303 13 N 1 Z -0.006715 -0.035328 0.086353 -0.000058 0.197755 14 N 1 XX -0.318123 0.152715 -0.145034 0.000112 -0.999648 15 N 1 YY -0.022887 -0.101136 0.020921 0.000006 -0.979736 16 N 1 ZZ 0.341029 -0.051585 0.124116 -0.000119 -1.059054 17 N 1 XY 0.270488 -0.133133 0.416448 -0.000221 0.035213 18 N 1 XZ 0.137690 0.296274 0.019056 -0.000148 0.075337 19 N 1 YZ 0.111098 0.335519 0.209359 -0.000258 -0.054705 20 N 1 XXX 0.958440 0.396803 0.612026 -0.447706 -0.070810 21 N 1 YYY -0.154053 1.095418 -0.145952 0.019072 -0.154375 22 N 1 ZZZ 1.291742 0.007538 -0.016145 0.001124 -0.059327 23 N 1 XXY 0.061015 0.341280 0.494618 0.345385 0.410000 24 N 1 XXZ -0.464414 0.201003 0.849131 -0.547865 -0.064395 25 N 1 YYX 0.070860 0.455847 0.189489 0.866655 -0.182196 26 N 1 YYZ -0.067452 -0.647282 0.239002 0.545707 0.312845 27 N 1 ZZX 0.326488 -0.425738 0.486757 -0.267351 0.168605 28 N 1 ZZY -0.107624 -0.101522 -0.519405 -0.371451 -0.124256 29 N 1 XYZ -0.017058 0.339799 -0.326411 -0.210167 0.659798 30 H 2 S 0.007477 0.047442 -0.006557 -0.000013 -0.271530 31 H 2 S -0.100593 0.647834 -0.089628 -0.000182 -0.015052 32 H 2 S 0.031755 -0.143140 0.019799 0.000037 -0.189305 33 H 2 X -0.228708 0.332689 -0.162806 -0.259168 -0.009016 34 H 2 Y -0.068842 0.061961 -0.009747 -0.002625 0.055794 35 H 2 Z -0.087871 -0.556919 0.002440 -0.165330 0.013245 36 H 3 S 0.042172 -0.029452 -0.037835 0.000044 -0.271520 37 H 3 S -0.567887 -0.401436 -0.516271 0.000544 -0.014945 38 H 3 S 0.179198 0.088712 0.114061 -0.000112 -0.189356 39 H 3 X 0.274110 -0.002898 -0.061011 0.078990 -0.055862 40 H 3 Y 0.377607 0.131052 0.347508 -0.246970 -0.008971 41 H 3 Z 0.153403 0.396939 0.389942 0.165525 0.013269 42 H 4 S -0.049638 -0.018077 0.044424 -0.000031 -0.271517 43 H 4 S 0.668629 -0.246243 0.605840 -0.000361 -0.014909 44 H 4 S -0.210954 0.054418 -0.133855 0.000075 -0.189373 45 H 4 X 0.355827 -0.256728 0.418489 0.180039 0.011606 46 H 4 Y -0.369136 0.029215 -0.366449 0.249544 -0.008313 47 H 4 Z 0.220776 0.103364 -0.253765 -0.000260 0.056350 41 42 43 44 45 4.9218 4.9219 5.6865 11.9870 11.9870 A A A A A 1 N 1 S -0.000026 0.000007 -0.118394 0.000004 -0.000001 2 N 1 S -0.000098 0.000028 -0.476858 0.000013 -0.000004 3 N 1 X -0.060729 -0.196075 -0.090987 -0.932906 -2.640622 4 N 1 Y -0.220621 0.015339 0.066045 -2.999064 0.325871 5 N 1 Z 0.063933 -0.133327 0.141397 0.802485 -1.851928 6 N 1 S 0.000432 -0.000123 1.809458 -0.000091 0.000026 7 N 1 X -0.083296 -0.268801 -0.015730 3.092984 8.754771 8 N 1 Y -0.302546 0.021026 0.011339 9.943170 -1.080398 9 N 1 Z 0.087695 -0.182787 0.024474 -2.660586 6.139925 10 N 1 S -0.000300 0.000079 -1.789013 0.000386 -0.000107 11 N 1 X -0.021447 -0.069525 0.371948 -0.069302 -0.195989 12 N 1 Y -0.078270 0.005454 -0.269821 -0.222571 0.024177 13 N 1 Z 0.022539 -0.047227 -0.578087 0.059652 -0.137486 14 N 1 XX 0.258374 -0.334893 -1.409978 -0.031823 0.060991 15 N 1 YY -0.107082 0.021454 -1.458577 0.006552 -0.002762 16 N 1 ZZ -0.151987 0.313643 -1.264143 0.025458 -0.058279 17 N 1 XY -0.329070 0.770849 -0.086033 0.049002 -0.119276 18 N 1 XZ 0.568774 0.111876 -0.184854 -0.088658 -0.018391 19 N 1 YZ 0.656484 0.428072 0.133817 -0.107557 -0.060521 20 N 1 XXX -0.351281 0.611505 0.475533 -1.675173 -4.836126 21 N 1 YYY 0.334588 -0.008169 -0.119777 -5.471716 0.593621 22 N 1 ZZZ -0.107534 0.217097 -0.515089 1.462559 -3.374726 23 N 1 XXY 0.684028 -0.661859 -0.578163 -2.477941 0.304294 24 N 1 XXZ -0.143451 0.403793 -0.181619 0.658030 -1.535041 25 N 1 YYX 0.295380 0.780063 0.377310 -0.780982 -2.193063 26 N 1 YYZ -0.309689 0.550844 -0.619581 0.674233 -1.540191 27 N 1 ZZX 0.743375 0.231757 -0.055047 -0.801460 -2.159398 28 N 1 ZZY 0.928539 0.529479 0.041821 -2.493275 0.237110 29 N 1 XYZ -0.138386 0.330305 -0.766291 0.005460 -0.018887 30 H 2 S 0.879349 -0.069185 0.522081 -0.112592 0.013284 31 H 2 S 0.110860 -0.008778 1.140719 -0.074966 0.008869 32 H 2 S 0.091085 -0.007158 -0.029531 -0.047066 0.005551 33 H 2 X 0.293351 0.098174 0.357392 -0.076720 0.016107 34 H 2 Y 0.558801 -0.042767 0.616454 -0.114514 0.013589 35 H 2 Z -0.447164 0.112661 -0.569238 0.123724 -0.010096 36 H 3 S -0.499600 -0.727099 0.522477 0.067748 0.090892 37 H 3 S -0.062625 -0.091602 1.140911 0.044856 0.060424 38 H 3 S -0.051775 -0.075293 -0.029516 0.028322 0.037979 39 H 3 X 0.220790 0.386497 -0.474406 -0.052559 -0.067005 40 H 3 Y 0.347807 0.303156 -0.533837 -0.060636 -0.092552 41 H 3 Z 0.192702 0.417298 -0.567703 -0.077474 -0.096463 42 H 4 S -0.379788 0.796297 0.522576 0.044759 -0.104155 43 H 4 S -0.047558 0.100190 1.140957 0.029582 -0.069148 44 H 4 S -0.039359 0.082467 -0.029513 0.018713 -0.043522 45 H 4 X -0.183988 0.581267 0.722137 0.063485 -0.135456 46 H 4 Y 0.292717 -0.343775 -0.521876 -0.036458 0.101965 47 H 4 Z -0.093120 0.194876 0.196558 0.010329 -0.024121 46 47 12.0025 40.8934 A A 1 N 1 S -0.007331 -2.224798 2 N 1 S -0.023151 2.636772 3 N 1 X 1.630939 -0.018858 4 N 1 Y -1.185409 0.013686 5 N 1 Z -2.534102 0.029308 6 N 1 S 0.123303 -1.103752 7 N 1 X -5.409286 0.062288 8 N 1 Y 3.931592 -0.045189 9 N 1 Z 8.404787 -0.096808 10 N 1 S -0.563258 -0.100197 11 N 1 X 0.199800 -0.035312 12 N 1 Y -0.145111 0.025616 13 N 1 Z -0.310478 0.054882 14 N 1 XX -0.119701 0.625304 15 N 1 YY -0.125563 0.630988 16 N 1 ZZ -0.101948 0.608272 17 N 1 XY -0.010386 0.010059 18 N 1 XZ -0.022484 0.021591 19 N 1 YZ 0.016177 -0.015642 20 N 1 XXX 3.006553 -0.093490 21 N 1 YYY -2.160927 0.050093 22 N 1 ZZZ -4.644153 0.127985 23 N 1 XXY -1.022924 0.063726 24 N 1 XXZ -2.071069 0.053460 25 N 1 YYX 1.362284 -0.054784 26 N 1 YYZ -2.120318 0.087751 27 N 1 ZZX 1.311677 -0.021137 28 N 1 ZZY -0.953219 0.015183 29 N 1 XYZ -0.086202 0.059995 30 H 2 S 0.069371 -0.050618 31 H 2 S 0.262456 -0.166926 32 H 2 S 0.014313 0.048527 33 H 2 X 0.064761 -0.057391 34 H 2 Y 0.135333 -0.097270 35 H 2 Z -0.103522 0.091383 36 H 3 S 0.069525 -0.050647 37 H 3 S 0.262566 -0.166962 38 H 3 S 0.014361 0.048539 39 H 3 X -0.108480 0.074536 40 H 3 Y -0.104226 0.085173 41 H 3 Z -0.103306 0.091129 42 H 4 S 0.069557 -0.050654 43 H 4 S 0.262588 -0.166971 44 H 4 S 0.014370 0.048543 45 H 4 X 0.140843 -0.115228 46 H 4 Y -0.101750 0.083273 47 H 4 Z 0.055934 -0.030079 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.11 TOTAL CPU TIME = 5.5 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 6.8 SECONDS, CPU UTILIZATION IS 80.99% ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -98.5220025013 TWO ELECTRON ENERGY = 30.9547154806 NUCLEAR REPULSION ENERGY = 11.3692062712 ------------------ TOTAL ENERGY = -56.1980807494 ELECTRON-ELECTRON POTENTIAL ENERGY = 30.9547154806 NUCLEUS-ELECTRON POTENTIAL ENERGY = -154.4802824404 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 11.3692062712 ------------------ TOTAL POTENTIAL ENERGY = -112.1563606885 TOTAL KINETIC ENERGY = 55.9582799391 VIRIAL RATIO (V/T) = 2.0042853499 --------------------------------------- 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 1.999873 1.468055 1.133021 1.133015 1.848397 2 0.000042 0.177287 0.018743 0.559277 0.050544 3 0.000042 0.177325 0.358720 0.219258 0.050530 4 0.000042 0.177333 0.489516 0.088450 0.050529 5 0.000000 0.000000 0.000000 0.000000 0.000000 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 N 1 S 1.09480 1.03975 2 N 1 S 0.89990 0.92185 3 N 1 X 0.23322 0.22054 4 N 1 Y 0.22427 0.21154 5 N 1 Z 0.25991 0.24725 6 N 1 S 0.87508 0.49380 7 N 1 X 0.54179 0.31965 8 N 1 Y 0.52669 0.30923 9 N 1 Z 0.58688 0.34922 10 N 1 S 0.75652 0.38693 11 N 1 X 0.46301 0.41598 12 N 1 Y 0.42007 0.39187 13 N 1 Z 0.59133 0.48749 14 N 1 XX 0.00801 0.17304 15 N 1 YY 0.00737 0.17118 16 N 1 ZZ 0.00372 0.16960 17 N 1 XY 0.00882 0.01575 18 N 1 XZ 0.00504 0.00822 19 N 1 YZ 0.00910 0.01523 20 N 1 XXX 0.01273 0.19508 21 N 1 YYY 0.01164 0.18320 22 N 1 ZZZ 0.00954 0.20896 23 N 1 XXY 0.00646 0.10169 24 N 1 XXZ 0.00430 0.10087 25 N 1 YYX 0.00667 0.10458 26 N 1 YYZ 0.00741 0.11168 27 N 1 ZZX 0.00278 0.09167 28 N 1 ZZY 0.00445 0.09932 29 N 1 XYZ 0.00084 0.00216 30 H 2 S 0.24936 0.22768 31 H 2 S 0.43677 0.36342 32 H 2 S 0.08077 0.15073 33 H 2 X 0.01115 0.02101 34 H 2 Y 0.01256 0.02408 35 H 2 Z 0.01528 0.03001 36 H 3 S 0.24938 0.22727 37 H 3 S 0.43676 0.36331 38 H 3 S 0.08074 0.15075 39 H 3 X 0.01095 0.02218 40 H 3 Y 0.01279 0.02303 41 H 3 Z 0.01525 0.02979 42 H 4 S 0.24939 0.23003 43 H 4 S 0.43675 0.36437 44 H 4 S 0.08074 0.15074 45 H 4 X 0.01648 0.02939 46 H 4 Y 0.01262 0.02313 47 H 4 Z 0.00988 0.02176 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 6.5131885 2 0.3563846 0.5277017 3 0.3563930 -0.0390973 0.5276766 4 0.3563962 -0.0390963 -0.0390964 0.5276659 5 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 N 7.582362 -0.582362 7.547330 -0.547330 2 H 0.805893 0.194107 0.816927 0.183073 3 H 0.805876 0.194124 0.816316 0.183684 4 H 0.805869 0.194131 0.819426 0.180574 5 X 0.000000 0.000000 0.000000 0.000000 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 1.070 0.955 1 3 1.070 0.955 1 4 1.070 0.955 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 N 2.865 2.865 0.000 2 H 0.957 0.957 0.000 3 H 0.957 0.957 0.000 4 H 0.957 0.957 0.000 5 X 0.000 0.000 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.746812 1.341227 -1.180448 0.00 (A.U.) DX DY DZ /D/ (DEBYE) -1.067355 0.774295 1.658885 2.119122 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 5.6 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 6.8 SECONDS, CPU UTILIZATION IS 81.02% ---- SURFACE MAPPING GEOMETRY ---- COORD 1= 0.900 COORD 2= 0.000 HAS ENERGY VALUE -56.198081 N 0.44171 0.67601 -0.69696 H 0.00210 -0.00410 0.00200 H 0.95080 1.30790 0.00000 H -0.41360 1.29420 -0.87150 0.75387 0.44960 -1.18213 ---------------------------------- ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z N 7.0 0.8823019396 1.2429550520 -1.3910343273 H 1.0 0.0039684246 -0.0077478765 0.0037794520 H 1.0 1.7967514691 2.4715725249 0.0000000000 H 1.0 -0.7815906685 2.4456832599 -1.6468962361 X 0.0 1.4246012675 0.8496200860 -2.2339078668 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 N 2 H 3 H 4 H 5 X 1 N 0.0000000 1.0949281 * 1.0948593 * 1.0948419 * 0.5697538 * 2 H 1.0949281 * 0.0000000 1.6190675 * 1.6190712 * 1.4741668 * 3 H 1.0948593 * 1.6190675 * 0.0000000 1.6190390 * 1.4740764 * 4 H 1.0948419 * 1.6190712 * 1.6190390 * 0.0000000 1.4740492 * 5 X 0.5697538 * 1.4741668 * 1.4740764 * 1.4740492 * 0.0000000 * ... LESS THAN 3.000 ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 5.6 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 6.8 SECONDS, CPU UTILIZATION IS 81.02% -------------------- 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 99271 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 = 34 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 214 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 776 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 2864 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC =13331 II,JST,KST,LST = 8 1 1 1 NREC = 2 INTLOC =11846 II,JST,KST,LST = 9 1 1 1 NREC = 3 INTLOC =11757 II,JST,KST,LST = 10 1 1 1 NREC = 4 INTLOC =13157 II,JST,KST,LST = 11 1 1 1 NREC = 8 INTLOC =12101 II,JST,KST,LST = 12 1 1 1 NREC = 10 INTLOC = 5447 II,JST,KST,LST = 13 1 1 1 NREC = 12 INTLOC = 792 II,JST,KST,LST = 14 1 1 1 NREC = 13 INTLOC =13246 II,JST,KST,LST = 15 1 1 1 NREC = 20 INTLOC = 4261 II,JST,KST,LST = 16 1 1 1 NREC = 22 INTLOC =11326 II,JST,KST,LST = 17 1 1 1 NREC = 25 INTLOC = 6101 II,JST,KST,LST = 18 1 1 1 NREC = 28 INTLOC = 3715 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 554760 37 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.07 TOTAL CPU TIME = 5.6 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 6.9 SECONDS, CPU UTILIZATION IS 81.10% -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 11.1302773371 MAXIT = 30 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T DENSITY MATRIX CONV= 1.00E-05 SOSCF WILL OPTIMIZE 210 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF STEP= 46961 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -56.1869226281 -56.1869226281 0.029662388 0.008617639 2 1 0 -56.1877421463 -0.0008195183 0.010627966 0.004030870 3 2 0 -56.1878615346 -0.0001193883 0.000927272 0.001099498 4 3 0 -56.1878707232 -0.0000091886 0.000600402 0.000366795 5 4 0 -56.1878719658 -0.0000012425 0.000210689 0.000054785 6 5 0 -56.1878720320 -0.0000000662 0.000085714 0.000020465 7 6 0 -56.1878720389 -0.0000000069 0.000006906 0.000003901 8 7 0 -56.1878720390 -0.0000000001 0.000001407 0.000000979 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.1 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -56.1878720390 AFTER 8 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -15.5690 -1.1170 -0.5763 -0.5763 -0.4562 A A A A A 1 N 1 S 0.557827 -0.106072 -0.000001 0.000003 0.045362 2 N 1 S 0.468205 -0.174348 -0.000001 0.000005 0.078247 3 N 1 X -0.002217 -0.019509 0.166251 0.062409 -0.120216 4 N 1 Y 0.001608 0.014158 -0.024475 0.189775 0.087202 5 N 1 Z 0.003446 0.030319 0.118389 -0.048407 0.186838 6 N 1 S 0.004496 0.474011 0.000003 -0.000014 -0.237080 7 N 1 X 0.004201 -0.032982 0.246645 0.092590 -0.173787 8 N 1 Y -0.003047 0.023935 -0.036310 0.281545 0.126061 9 N 1 Z -0.006529 0.051257 0.175638 -0.071817 0.270099 10 N 1 S 0.000086 0.353344 0.000007 -0.000032 -0.305227 11 N 1 X -0.000094 -0.014989 0.181322 0.068073 -0.205706 12 N 1 Y 0.000068 0.010876 -0.026693 0.206992 0.149216 13 N 1 Z 0.000146 0.023295 0.129121 -0.052801 0.319707 14 N 1 XX -0.000250 0.004505 -0.020035 0.000664 0.001752 15 N 1 YY -0.000270 0.004424 -0.000701 0.007848 -0.001751 16 N 1 ZZ -0.000191 0.004741 0.020736 -0.008512 0.012216 17 N 1 XY -0.000035 -0.000142 0.023660 -0.012440 -0.006192 18 N 1 XZ -0.000075 -0.000300 0.007709 0.018927 -0.013266 19 N 1 YZ 0.000055 0.000220 0.010649 0.026162 0.009624 20 N 1 XXX -0.002121 -0.001670 0.006835 0.001424 -0.004360 21 N 1 YYY 0.001506 0.000100 -0.000908 0.007288 0.002771 22 N 1 ZZZ 0.003273 0.001185 0.003864 -0.001588 0.004715 23 N 1 XXY 0.000750 0.002632 -0.001472 0.004285 0.002150 24 N 1 XXZ 0.001458 0.000231 0.003350 -0.000691 0.001707 25 N 1 YYX -0.000973 -0.001558 0.004111 0.002068 -0.002232 26 N 1 YYZ 0.001517 0.002592 0.003096 -0.001936 0.003559 27 N 1 ZZX -0.000921 0.000960 0.003050 0.002153 0.000623 28 N 1 ZZY 0.000668 -0.000707 0.000287 0.004579 -0.000458 29 N 1 XYZ 0.000102 0.004132 0.000470 0.000067 0.003253 30 H 2 S 0.000163 0.081683 0.021354 -0.154493 0.056247 31 H 2 S 0.000198 0.087617 0.035682 -0.258152 0.067144 32 H 2 S -0.000022 0.004145 0.016306 -0.117988 0.043097 33 H 2 X 0.000029 0.007078 0.016861 -0.009605 -0.006120 34 H 2 Y 0.000073 0.013910 0.001834 -0.012135 0.015485 35 H 2 Z -0.000047 -0.011300 0.007175 0.019874 0.009338 36 H 3 S 0.000163 0.081697 0.123123 0.095739 0.056241 37 H 3 S 0.000198 0.087626 0.205727 0.159972 0.067128 38 H 3 S -0.000022 0.004144 0.094014 0.073111 0.043082 39 H 3 X -0.000060 -0.011008 -0.003417 -0.008597 -0.016610 40 H 3 Y -0.000051 -0.011102 -0.020915 0.002286 0.000979 41 H 3 Z -0.000047 -0.011263 -0.008685 -0.019232 0.009362 42 H 4 S 0.000163 0.081700 -0.144477 0.058754 0.056241 43 H 4 S 0.000198 0.087628 -0.241403 0.098173 0.067126 44 H 4 S -0.000022 0.004144 -0.110316 0.044866 0.043079 45 H 4 X 0.000069 0.015004 -0.014957 0.017633 -0.001525 46 H 4 Y -0.000049 -0.010841 0.019304 0.008124 0.001131 47 H 4 Z 0.000035 0.005352 0.000432 -0.000199 0.018997 6 7 8 9 10 0.1397 0.2200 0.2200 0.4775 0.4775 A A A A A 1 N 1 S -0.039214 -0.000002 0.000001 0.000003 -0.000001 2 N 1 S -0.074055 -0.000004 0.000001 0.000005 -0.000001 3 N 1 X -0.041917 0.034097 0.110604 0.025604 0.070969 4 N 1 Y 0.030394 0.124431 -0.008489 0.080752 -0.009350 5 N 1 Z 0.065154 -0.036138 0.075127 -0.021229 0.050031 6 N 1 S 0.109854 0.000000 0.000000 -0.000027 0.000008 7 N 1 X -0.059054 0.047886 0.155328 0.036808 0.102036 8 N 1 Y 0.042819 0.174749 -0.011921 0.116093 -0.013443 9 N 1 Z 0.091791 -0.050754 0.105505 -0.030518 0.071931 10 N 1 S 1.213219 0.000126 -0.000038 0.000150 -0.000051 11 N 1 X -0.170477 0.181098 0.587482 0.275907 0.765117 12 N 1 Y 0.123614 0.660894 -0.045089 0.870444 -0.100812 13 N 1 Z 0.264978 -0.191942 0.399041 -0.228712 0.539330 14 N 1 XX -0.031713 -0.004837 -0.003241 -0.008042 -0.001660 15 N 1 YY -0.032770 0.006663 -0.000601 0.009292 -0.001359 16 N 1 ZZ -0.028558 -0.001838 0.003846 -0.001253 0.003020 17 N 1 XY -0.001868 -0.000037 -0.005009 0.001552 -0.011587 18 N 1 XZ -0.004000 -0.002862 0.002235 -0.007296 0.002516 19 N 1 YZ 0.002903 -0.001023 -0.003075 -0.005902 -0.006504 20 N 1 XXX -0.001082 -0.006624 -0.022635 -0.005307 -0.003980 21 N 1 YYY -0.000598 -0.024670 0.001674 -0.005407 0.000733 22 N 1 ZZZ -0.000148 0.007822 -0.016258 0.003239 -0.007688 23 N 1 XXY 0.002956 -0.011422 0.001877 0.001110 -0.002223 24 N 1 XXZ -0.000451 0.003794 -0.005554 0.001917 0.004879 25 N 1 YYX -0.001494 -0.002420 -0.010283 0.003693 0.002062 26 N 1 YYZ 0.002536 0.002184 -0.006881 -0.004916 0.002271 27 N 1 ZZX 0.001732 -0.004234 -0.009769 0.001806 -0.001208 28 N 1 ZZY -0.001268 -0.012195 -0.000253 0.001038 0.001831 29 N 1 XYZ 0.005229 0.000724 -0.000625 0.001106 0.000956 30 H 2 S -0.026117 0.039100 -0.003024 0.097466 -0.012184 31 H 2 S 0.024438 -0.120777 0.009347 1.369361 -0.171199 32 H 2 S -0.676809 1.811112 -0.140107 -0.809852 0.101232 33 H 2 X -0.000030 -0.007984 0.004009 0.007093 0.005246 34 H 2 Y 0.005223 -0.008557 0.000696 0.014583 -0.001761 35 H 2 Z -0.000034 0.013210 0.001144 -0.009671 0.005125 36 H 3 S -0.026108 -0.022167 -0.032339 -0.059276 -0.078309 37 H 3 S 0.024442 0.068493 0.099961 -0.832874 -1.100341 38 H 3 S -0.676751 -1.026977 -1.498524 0.492490 0.650558 39 H 3 X -0.004971 -0.004006 -0.004022 0.005749 0.010663 40 H 3 Y -0.001608 -0.003320 -0.010539 0.011076 0.005034 41 H 3 Z -0.000022 -0.009167 -0.009546 0.003057 0.010487 42 H 4 S -0.026107 -0.016927 0.035362 -0.038173 0.090489 43 H 4 S 0.024442 0.052310 -0.109313 -0.536378 1.271513 44 H 4 S -0.676736 -0.784287 1.638676 0.317150 -0.751726 45 H 4 X 0.002133 0.008314 -0.011922 -0.001720 0.014955 46 H 4 Y -0.001536 -0.001542 0.010759 0.009450 -0.007340 47 H 4 Z 0.004515 -0.000147 0.000295 -0.002601 0.006140 11 12 13 14 15 0.6862 0.7981 0.9247 0.9247 1.0867 A A A A A 1 N 1 S 0.061944 -0.016870 0.000006 -0.000002 0.081451 2 N 1 S 0.095839 -0.020006 0.000009 -0.000003 0.101357 3 N 1 X 0.044456 0.148625 -0.083128 -0.257495 0.002252 4 N 1 Y -0.032237 -0.107817 -0.290589 0.023703 -0.001624 5 N 1 Z -0.069100 -0.230991 0.082139 -0.176738 -0.003502 6 N 1 S -0.346233 -0.001301 -0.000050 0.000014 -1.577520 7 N 1 X 0.070797 0.278605 -0.158092 -0.489683 0.045496 8 N 1 Y -0.051345 -0.202095 -0.552629 0.045076 -0.032966 9 N 1 Z -0.110041 -0.433010 0.156214 -0.336109 -0.070724 10 N 1 S -1.142108 1.019113 0.000035 -0.000002 4.961549 11 N 1 X 0.557057 -0.829345 0.448141 1.387976 -0.744257 12 N 1 Y -0.404321 0.601606 1.566372 -0.127758 0.539896 13 N 1 Z -0.865711 1.288979 -0.442842 0.952712 1.156750 14 N 1 XX -0.051103 0.036600 0.013475 -0.012818 -0.242560 15 N 1 YY -0.046837 0.039831 -0.008081 0.001337 -0.250512 16 N 1 ZZ -0.063841 0.026928 -0.005414 0.011487 -0.218822 17 N 1 XY 0.007545 0.005716 -0.013656 0.035852 -0.014067 18 N 1 XZ 0.016153 0.012262 0.025935 0.003307 -0.030108 19 N 1 YZ -0.011725 -0.008887 0.028921 0.019627 0.021860 20 N 1 XXX 0.011283 0.071728 -0.059618 -0.141985 -0.048417 21 N 1 YYY -0.001723 -0.062108 -0.169173 0.014182 0.012728 22 N 1 ZZZ -0.011830 -0.121856 0.047795 -0.103018 0.057696 23 N 1 XXY -0.015807 -0.004307 -0.062302 -0.010270 0.057889 24 N 1 XXZ -0.004028 -0.056743 0.019143 -0.037548 0.021847 25 N 1 YYX 0.009767 0.024708 -0.014713 -0.050719 -0.038053 26 N 1 YYZ -0.016119 -0.036908 0.014328 -0.034214 0.062351 27 N 1 ZZX -0.001733 0.044505 -0.004068 -0.064705 -0.000977 28 N 1 ZZY 0.001316 -0.032378 -0.055967 0.019401 0.000515 29 N 1 XYZ -0.021152 0.034704 -0.003179 0.008272 0.070837 30 H 2 S 0.044716 0.011223 -0.035640 0.003233 0.001384 31 H 2 S 1.494913 -0.478640 0.029398 -0.002688 -1.381602 32 H 2 S -0.504274 -0.118259 1.112966 -0.100968 -0.286095 33 H 2 X 0.015158 -0.045506 0.066839 -0.033756 -0.132260 34 H 2 Y -0.001637 -0.101083 0.080683 -0.007598 -0.054731 35 H 2 Z -0.023701 0.072834 -0.111409 -0.007579 0.207905 36 H 3 S 0.044719 0.011220 0.020617 0.029242 0.001373 37 H 3 S 1.495165 -0.478628 -0.016856 -0.024042 -1.381689 38 H 3 S -0.504206 -0.118299 -0.644007 -0.913472 -0.286187 39 H 3 X 0.006261 0.081848 0.038738 0.040351 0.010827 40 H 3 Y -0.013945 0.075026 0.031388 0.090087 0.143178 41 H 3 Z -0.023701 0.072567 0.077825 0.079740 0.207626 42 H 4 S 0.044720 0.011219 0.015017 -0.032474 0.001369 43 H 4 S 1.495213 -0.478622 -0.012254 0.026632 -1.381695 44 H 4 S -0.504186 -0.118308 -0.469110 1.014485 -0.286216 45 H 4 X 0.019076 -0.101311 -0.069611 0.104826 -0.194971 46 H 4 Y -0.013818 0.073188 0.013654 -0.092746 0.141107 47 H 4 Z -0.015523 -0.044426 -0.001958 0.004319 0.076198 16 17 18 19 20 1.3068 1.3068 1.5423 1.8112 1.9065 A A A A A 1 N 1 S 0.000002 -0.000002 0.028753 0.000000 -0.000001 2 N 1 S 0.000002 -0.000002 0.034211 0.000000 0.000001 3 N 1 X -0.021414 -0.012746 -0.023970 -0.000007 0.008595 4 N 1 Y 0.008088 -0.025618 0.017397 -0.000002 0.051798 5 N 1 Z -0.017555 0.003754 0.037251 -0.000003 -0.018653 6 N 1 S -0.000031 0.000031 -0.735616 0.000000 0.000021 7 N 1 X -0.018639 -0.011091 0.007685 -0.000007 0.007240 8 N 1 Y 0.007040 -0.022299 -0.005551 -0.000004 0.043666 9 N 1 Z -0.015279 0.003264 -0.011953 -0.000003 -0.015715 10 N 1 S 0.000091 -0.000110 2.725513 0.000000 0.000142 11 N 1 X -0.197400 -0.117440 -0.777688 -0.000040 0.112122 12 N 1 Y 0.074525 -0.235989 0.564184 0.000012 0.676548 13 N 1 Z -0.161782 0.034558 1.208661 -0.000031 -0.243556 14 N 1 XX -0.102268 -0.175218 -0.070638 0.000004 0.047594 15 N 1 YY -0.071069 0.211895 -0.013518 -0.000003 -0.049032 16 N 1 ZZ 0.173315 -0.036660 -0.241297 -0.000001 0.001485 17 N 1 XY -0.099751 -0.053903 0.100986 0.000008 -0.031868 18 N 1 XZ 0.096830 -0.029879 0.216379 0.000004 0.056612 19 N 1 YZ -0.073548 0.002088 -0.156960 0.000010 0.044588 20 N 1 XXX -0.019417 -0.017238 -0.010793 -0.006004 -0.024400 21 N 1 YYY 0.006642 -0.020568 0.014401 0.000259 0.016009 22 N 1 ZZZ -0.033782 0.007190 0.006416 0.000022 -0.014157 23 N 1 XXY 0.005082 -0.004038 -0.008870 0.004655 0.044009 24 N 1 XXZ 0.012364 0.012186 0.001100 -0.007360 -0.014061 25 N 1 YYX -0.005449 0.009123 0.000025 0.011632 0.004093 26 N 1 YYZ 0.003386 -0.015514 -0.000673 0.007324 -0.009967 27 N 1 ZZX -0.004579 -0.007464 0.008638 -0.003594 0.048459 28 N 1 ZZY -0.000364 -0.011535 -0.006210 -0.005011 0.054027 29 N 1 XYZ -0.004070 0.006471 -0.003002 -0.002831 -0.016759 30 H 2 S -0.012108 0.037152 0.035289 -0.000007 -0.195834 31 H 2 S 0.063517 -0.194972 -1.132162 0.000013 0.702970 32 H 2 S -0.007723 0.023694 -0.004342 -0.000007 -0.103506 33 H 2 X 0.427775 0.262345 0.158594 0.519878 0.329041 34 H 2 Y 0.113032 -0.331043 -0.437222 0.005202 -0.496226 35 H 2 Z 0.351376 -0.072265 -0.241383 0.332069 -0.466448 36 H 3 S -0.026125 -0.029055 0.035279 0.000007 0.090712 37 H 3 S 0.137111 0.152561 -1.132255 0.000019 -0.325729 38 H 3 S -0.016652 -0.018520 -0.004397 0.000014 0.047938 39 H 3 X -0.135816 -0.373446 0.464585 -0.158373 -0.144897 40 H 3 Y -0.344151 0.311768 -0.014082 0.494595 -0.304123 41 H 3 Z 0.351365 -0.076432 -0.241984 -0.332828 0.470186 42 H 4 S 0.038221 -0.008091 0.035279 -0.000001 0.105132 43 H 4 S -0.200685 0.042506 -1.132285 -0.000033 -0.377482 44 H 4 S 0.024357 -0.005158 -0.004411 -0.000007 0.055566 45 H 4 X 0.076779 0.330566 0.024449 -0.361471 -0.362929 46 H 4 Y 0.091898 0.460205 -0.018482 -0.499827 -0.277852 47 H 4 Z -0.400435 0.084049 -0.523141 0.000795 0.384536 21 22 23 24 25 1.9065 1.9920 1.9920 2.4216 2.5961 A A A A A 1 N 1 S 0.000000 -0.000001 0.000000 -0.026481 0.000004 2 N 1 S 0.000000 -0.000003 0.000001 -0.086392 0.000007 3 N 1 X -0.047352 -0.044544 -0.129203 -0.057744 0.048556 4 N 1 Y -0.002675 -0.146499 0.014855 0.041882 -0.007054 5 N 1 Z -0.029220 0.039739 -0.090072 0.089751 0.034510 6 N 1 S 0.000004 -0.000103 0.000030 0.286979 -0.000054 7 N 1 X -0.039927 -0.068365 -0.198361 -0.095490 0.150499 8 N 1 Y -0.002255 -0.224890 0.022808 0.069201 -0.021860 9 N 1 Z -0.024637 0.060981 -0.138276 0.148442 0.106960 10 N 1 S 0.000011 0.000482 -0.000145 -1.148897 -0.000219 11 N 1 X -0.618670 0.038730 0.112707 0.312326 0.184901 12 N 1 Y -0.034873 0.127822 -0.012970 -0.226682 -0.026865 13 N 1 Z -0.381782 -0.034461 0.078489 -0.485380 0.131414 14 N 1 XX -0.003263 0.076245 -0.139629 -0.176016 -0.352600 15 N 1 YY 0.000671 -0.017059 0.006487 -0.189670 -0.043939 16 N 1 ZZ 0.002598 -0.059245 0.133157 -0.135015 0.396494 17 N 1 XY -0.080098 -0.115256 0.276525 -0.024111 0.112507 18 N 1 XZ -0.000452 0.205642 0.043306 -0.051961 0.181165 19 N 1 YZ -0.053879 0.248081 0.142683 0.037533 0.024132 20 N 1 XXX -0.034708 0.003012 -0.099396 0.140278 0.228726 21 N 1 YYY -0.001711 -0.090943 0.008189 -0.049484 -0.013088 22 N 1 ZZZ -0.021842 0.021470 -0.048160 -0.166295 0.065169 23 N 1 XXY 0.040218 -0.075585 0.045220 -0.143917 -0.222284 24 N 1 XXZ -0.008635 0.013549 -0.054844 -0.063105 0.173505 25 N 1 YYX -0.045571 -0.035984 -0.078932 0.100946 0.266085 26 N 1 YYZ -0.029498 0.035799 -0.057733 -0.164576 0.202465 27 N 1 ZZX -0.017148 -0.055671 -0.041898 0.000932 0.078673 28 N 1 ZZY -0.044092 -0.090623 -0.026979 -0.000260 0.145251 29 N 1 XYZ -0.021337 0.004766 -0.020071 -0.177545 0.104133 30 H 2 S 0.008306 -0.482329 0.053342 -0.808053 0.126476 31 H 2 S -0.029834 0.600439 -0.066363 1.569869 -0.263792 32 H 2 S 0.004386 -0.509675 0.056364 -0.359036 0.085418 33 H 2 X 0.423974 -0.299533 0.056146 0.049798 -0.026240 34 H 2 Y 0.025457 -0.391068 0.043475 0.027988 -0.095223 35 H 2 Z 0.299546 0.480598 -0.038467 -0.078391 0.072648 36 H 3 S -0.173795 0.287360 0.391087 -0.808245 0.739127 37 H 3 S 0.623914 -0.357998 -0.486924 1.570500 -1.542507 38 H 3 S -0.091866 0.303619 0.413189 -0.359158 0.499267 39 H 3 X 0.565688 -0.170835 -0.220701 -0.011258 0.459675 40 H 3 Y -0.317220 -0.226864 -0.345547 -0.056408 0.389069 41 H 3 Z -0.295191 -0.296408 -0.378669 -0.078440 0.378035 42 H 4 S 0.165488 0.194964 -0.444432 -0.808295 -0.865467 43 H 4 S -0.594100 -0.242933 0.553441 1.570662 1.806515 44 H 4 S 0.087478 0.205991 -0.469536 -0.359190 -0.584628 45 H 4 X -0.003778 0.239248 -0.505735 0.076771 0.631325 46 H 4 Y 0.347356 -0.142276 0.379128 -0.055568 -0.448431 47 H 4 Z 0.604041 0.021953 -0.050122 -0.022238 0.306381 26 27 28 29 30 2.5961 2.8063 2.8340 2.8340 2.8771 A A A A A 1 N 1 S -0.000013 -0.053535 -0.000014 0.000024 -0.006708 2 N 1 S -0.000020 -0.077912 -0.000019 0.000032 -0.000226 3 N 1 X 0.018100 -0.144596 -0.014770 -0.004650 -0.070610 4 N 1 Y 0.055408 0.104872 0.001374 -0.016660 0.051210 5 N 1 Z -0.014141 0.224746 -0.010033 0.004568 0.109744 6 N 1 S 0.000155 0.134125 0.000009 0.000009 -0.246082 7 N 1 X 0.056068 -0.304417 -0.070390 -0.022425 -0.122717 8 N 1 Y 0.171626 0.220875 0.006471 -0.079374 0.089023 9 N 1 Z -0.043799 0.473132 -0.048076 0.022159 0.190725 10 N 1 S 0.000671 4.383694 0.001337 -0.002704 2.426751 11 N 1 X 0.068911 -0.911924 0.151532 0.049562 -0.730922 12 N 1 Y 0.210986 0.661519 -0.013598 0.170926 0.530299 13 N 1 Z -0.053837 1.417289 0.104632 -0.049555 1.135955 14 N 1 XX -0.170673 0.202797 -0.564388 -0.649376 -0.058923 15 N 1 YY 0.333577 0.282471 -0.094990 0.954609 -0.228844 16 N 1 ZZ -0.162772 -0.034225 0.659496 -0.305483 0.450669 17 N 1 XY -0.165533 0.140316 -0.525155 -0.103736 -0.301572 18 N 1 XZ 0.135585 0.300222 0.364979 -0.260174 -0.646299 19 N 1 YZ 0.279167 -0.217878 -0.335752 0.027075 0.468804 20 N 1 XXX -0.099847 -0.069884 -0.120944 -0.002884 0.058341 21 N 1 YYY 0.142951 -0.004129 0.006338 -0.091182 -0.107437 22 N 1 ZZZ -0.027879 0.043472 -0.108147 0.050614 -0.063219 23 N 1 XXY 0.230604 0.125778 0.073667 -0.077126 0.103605 24 N 1 XXZ -0.031374 0.005547 0.003951 0.038526 -0.024943 25 N 1 YYX 0.134493 -0.071326 -0.081323 0.000229 -0.021769 26 N 1 YYZ -0.121601 0.119199 -0.051886 -0.016531 0.041607 27 N 1 ZZX 0.242775 0.047383 -0.037861 -0.086943 -0.012625 28 N 1 ZZY 0.321005 -0.034983 -0.056532 -0.118121 0.008614 29 N 1 XYZ -0.027347 0.198944 -0.037880 0.032693 0.115843 30 H 2 S -0.926652 0.185185 -0.030874 0.343969 0.119628 31 H 2 S 1.933174 -2.327772 0.057280 -0.643602 -1.273534 32 H 2 S -0.625869 0.011118 -0.022923 0.255136 0.026581 33 H 2 X 0.294174 -0.501406 -0.420676 -0.244908 -0.010125 34 H 2 Y 0.698904 -0.736537 0.004164 -0.098150 -0.634710 35 H 2 Z -0.467444 0.796792 -0.309328 0.297995 0.025954 36 H 3 S 0.572621 0.184693 -0.282368 -0.198858 0.119408 37 H 3 S -1.195424 -2.327212 0.528895 0.374080 -1.273304 38 H 3 S 0.386811 0.010825 -0.209443 -0.147425 0.026426 39 H 3 X 0.350973 0.543430 -0.101212 0.092395 0.599736 40 H 3 Y 0.318101 0.708246 0.055425 -0.474457 0.208291 41 H 3 Z 0.281943 0.794539 -0.427535 0.043830 0.024606 42 H 4 S 0.353627 0.184494 0.313346 -0.145311 0.119354 43 H 4 S -0.738415 -2.326921 -0.588232 0.273696 -1.273255 44 H 4 S 0.238885 0.010695 0.232362 -0.107712 0.026385 45 H 4 X -0.247819 -0.959193 -0.410381 -0.147326 -0.277333 46 H 4 Y 0.197572 0.693166 0.025412 -0.479304 0.199516 47 H 4 Z -0.125242 -0.165385 0.097763 -0.044344 -0.535706 31 32 33 34 35 3.3019 3.3019 3.8860 3.9555 4.1388 A A A A A 1 N 1 S -0.000007 0.000002 -0.043125 -0.031271 -0.000009 2 N 1 S -0.000015 0.000004 -0.125900 -0.091474 -0.000027 3 N 1 X 0.091877 0.309642 0.179378 0.115205 -0.081479 4 N 1 Y 0.347438 -0.020047 -0.130105 -0.083567 -0.238309 5 N 1 Z -0.103005 0.208573 -0.278798 -0.179047 0.058788 6 N 1 S 0.000125 -0.000035 0.425158 0.254288 0.000153 7 N 1 X 0.213123 0.718390 0.392734 0.254559 -0.171291 8 N 1 Y 0.806028 -0.046516 -0.284818 -0.184619 -0.500928 9 N 1 Z -0.238931 0.483894 -0.610419 -0.395640 0.123609 10 N 1 S 0.000146 -0.000051 1.426392 1.412090 0.000264 11 N 1 X 0.222760 0.750642 -0.113815 -0.212759 -0.005837 12 N 1 Y 0.842294 -0.048598 0.082592 0.154350 -0.016924 13 N 1 Z -0.249753 0.505640 0.176878 0.330675 0.004246 14 N 1 XX 0.202573 -0.467005 -0.174061 -0.147554 -0.036404 15 N 1 YY 0.023705 0.011802 -0.178532 -0.176871 0.179602 16 N 1 ZZ -0.226268 0.455199 -0.160769 -0.060082 -0.143289 17 N 1 XY -0.399858 0.794594 -0.007890 -0.051801 -0.195391 18 N 1 XZ 0.606597 0.190030 -0.016851 -0.110900 0.279387 19 N 1 YZ 0.748673 0.446128 0.012250 0.080482 0.406862 20 N 1 XXX -0.121097 -0.494592 -0.289740 -0.844776 0.784807 21 N 1 YYY -0.549329 0.030977 0.067309 0.937013 1.274969 22 N 1 ZZZ 0.150481 -0.304390 0.905052 0.742150 -0.494213 23 N 1 XXY -0.270564 0.031321 0.363198 -0.336712 0.237700 24 N 1 XXZ 0.067867 -0.187943 0.486668 0.233157 -0.299045 25 N 1 YYX -0.091641 -0.249059 -0.235736 -0.138058 -0.267292 26 N 1 YYZ 0.108989 -0.170608 0.375550 0.184539 0.418541 27 N 1 ZZX -0.083711 -0.225929 -0.711546 0.362006 -0.032234 28 N 1 ZZY -0.269890 0.000833 0.515556 -0.260700 0.255350 29 N 1 XYZ -0.005606 -0.007824 -0.198591 -0.078586 -0.126712 30 H 2 S 0.234744 -0.015687 0.024601 0.035487 -0.051000 31 H 2 S 0.654007 -0.043669 -0.677153 -0.678597 0.751149 32 H 2 S 0.309195 -0.020662 0.011117 0.011070 -0.241536 33 H 2 X 0.315127 -0.052957 -0.115064 -0.066783 0.205041 34 H 2 Y 0.458451 -0.030939 -0.318935 -0.331246 0.439197 35 H 2 Z -0.505260 0.013360 0.185167 0.109761 -0.398830 36 H 3 S -0.131043 -0.195584 0.024553 0.035460 0.032210 37 H 3 S -0.364902 -0.544485 -0.677211 -0.678688 -0.475123 38 H 3 S -0.172517 -0.257513 0.011088 0.011062 0.152708 39 H 3 X 0.195926 0.274953 0.267107 0.293823 0.267977 40 H 3 Y 0.223643 0.388132 0.209580 0.167456 0.071766 41 H 3 Z 0.297348 0.407099 0.184394 0.109043 0.344934 42 H 4 S -0.103883 0.211316 0.024541 0.035461 0.018727 43 H 4 S -0.289203 0.588200 -0.677228 -0.678734 -0.276411 44 H 4 S -0.136742 0.278191 0.011080 0.011069 0.088823 45 H 4 X -0.286900 0.533378 -0.282566 -0.224854 -0.318877 46 H 4 Y 0.165560 -0.406097 0.204071 0.162265 -0.060090 47 H 4 Z -0.043383 0.088351 -0.166703 -0.222249 -0.057286 36 37 38 39 40 4.1388 4.2520 4.2521 4.2920 4.4979 A A A A A 1 N 1 S 0.000003 -0.000001 0.000001 0.000000 -0.118548 2 N 1 S 0.000009 -0.000003 0.000002 0.000000 -0.439122 3 N 1 X -0.207994 -0.048726 -0.131098 0.000092 0.034141 4 N 1 Y 0.034170 -0.149519 0.018769 0.000033 -0.024755 5 N 1 Z -0.149771 0.038463 -0.093120 0.000044 -0.053069 6 N 1 S -0.000051 0.000071 -0.000025 0.000000 1.309839 7 N 1 X -0.437149 -0.102265 -0.275071 0.000192 0.060221 8 N 1 Y 0.071816 -0.313764 0.039381 0.000068 -0.043669 9 N 1 Z -0.314800 0.080739 -0.195396 0.000092 -0.093605 10 N 1 S -0.000099 -0.000134 0.000046 0.000000 1.948281 11 N 1 X -0.014767 0.024527 0.065954 -0.000055 -0.206443 12 N 1 Y 0.002417 0.075168 -0.009438 -0.000023 0.149762 13 N 1 Z -0.010670 -0.019383 0.046869 -0.000025 0.320854 14 N 1 XX -0.341955 0.154344 -0.102761 0.000098 -0.995613 15 N 1 YY -0.022065 -0.120408 0.022431 -0.000001 -0.978622 16 N 1 ZZ 0.364044 -0.033927 0.080331 -0.000097 -1.046329 17 N 1 XY 0.336152 -0.109252 0.371150 -0.000127 0.030059 18 N 1 XZ 0.138465 0.259630 0.003246 -0.000109 0.064321 19 N 1 YZ 0.137928 0.282899 0.190521 -0.000162 -0.046701 20 N 1 XXX 1.044347 0.204355 0.446522 -0.439308 -0.114065 21 N 1 YYY -0.193133 0.855353 -0.108437 0.018832 -0.115305 22 N 1 ZZZ 1.265001 0.107898 -0.260809 0.001100 -0.012493 23 N 1 XXY 0.146815 0.347605 0.400714 0.339273 0.409548 24 N 1 XXZ -0.288996 0.249054 0.948005 -0.537624 -0.047088 25 N 1 YYX 0.110617 0.541708 0.236736 0.850911 -0.195834 26 N 1 YYZ -0.023213 -0.760835 0.290589 0.535725 0.333463 27 N 1 ZZX 0.411638 -0.350919 0.415322 -0.262408 0.175439 28 N 1 ZZY -0.203680 -0.068359 -0.434358 -0.364857 -0.129166 29 N 1 XYZ -0.075347 0.356316 -0.278235 -0.206388 0.665789 30 H 2 S 0.007783 0.027050 -0.003641 -0.000006 -0.234470 31 H 2 S -0.114657 0.491839 -0.066324 -0.000111 -0.216666 32 H 2 S 0.036877 -0.122257 0.016481 0.000025 -0.171742 33 H 2 X -0.246799 0.293819 -0.078609 -0.240028 -0.038673 34 H 2 Y -0.069220 -0.024125 0.002849 -0.002423 0.003510 35 H 2 Z -0.076761 -0.471083 0.038592 -0.153182 0.060500 36 H 3 S 0.040236 -0.016725 -0.021634 0.000022 -0.234480 37 H 3 S -0.593244 -0.303221 -0.392876 0.000319 -0.216581 38 H 3 S 0.190733 0.075393 0.097653 -0.000073 -0.171797 39 H 3 X 0.230830 -0.062217 -0.099724 0.073142 -0.015424 40 H 3 Y 0.413885 0.141947 0.243883 -0.228616 0.035675 41 H 3 Z 0.212582 0.307819 0.358302 0.153429 0.060389 42 H 4 S -0.048008 -0.010402 0.025306 -0.000016 -0.234481 43 H 4 S 0.708059 -0.188421 0.459126 -0.000208 -0.216552 44 H 4 S -0.227612 0.046853 -0.114129 0.000048 -0.171814 45 H 4 X 0.409645 -0.170111 0.343945 0.166795 -0.048781 46 H 4 Y -0.409334 0.071032 -0.270450 0.231003 0.035324 47 H 4 Z 0.147625 0.114757 -0.279285 -0.000289 0.039069 41 42 43 44 45 4.8495 4.8497 5.5770 11.9662 11.9662 A A A A A 1 N 1 S -0.000024 0.000007 -0.118073 0.000001 0.000000 2 N 1 S -0.000091 0.000028 -0.472096 0.000005 -0.000002 3 N 1 X -0.058825 -0.187890 -0.095468 -0.929484 -2.639033 4 N 1 Y -0.211564 0.015362 0.069294 -2.996926 0.323359 5 N 1 Z 0.060928 -0.128072 0.148361 0.802349 -1.849388 6 N 1 S 0.000419 -0.000124 1.904498 -0.000055 0.000016 7 N 1 X -0.090818 -0.289955 -0.053090 3.083248 8.754079 8 N 1 Y -0.326564 0.023704 0.038458 9.941270 -1.072632 9 N 1 Z 0.094072 -0.197650 0.082534 -2.661524 6.134709 10 N 1 S -0.000336 0.000090 -1.884644 0.000215 -0.000062 11 N 1 X -0.017751 -0.057023 0.424741 -0.067667 -0.192011 12 N 1 Y -0.064248 0.004680 -0.308119 -0.218037 0.023521 13 N 1 Z 0.018338 -0.038811 -0.660137 0.058437 -0.134582 14 N 1 XX 0.215153 -0.329246 -1.344411 -0.024580 0.056734 15 N 1 YY -0.065796 0.017082 -1.373524 0.000631 -0.001773 16 N 1 ZZ -0.149993 0.312359 -1.256864 0.024016 -0.054979 17 N 1 XY -0.304757 0.693790 -0.051551 0.043941 -0.102387 18 N 1 XZ 0.515848 0.114083 -0.110953 -0.076865 -0.018283 19 N 1 YZ 0.607732 0.381405 0.080223 -0.094938 -0.051660 20 N 1 XXX -0.371261 0.560875 0.501299 -1.667449 -4.820589 21 N 1 YYY 0.244440 -0.002493 -0.150118 -5.453102 0.587534 22 N 1 ZZZ -0.113374 0.231054 -0.555909 1.460897 -3.366893 23 N 1 XXY 0.649140 -0.703055 -0.564561 -2.466946 0.300893 24 N 1 XXZ -0.158252 0.317317 -0.200355 0.658190 -1.521592 25 N 1 YYX 0.250670 0.752933 0.380279 -0.771278 -2.182880 26 N 1 YYZ -0.239201 0.527871 -0.622690 0.665862 -1.530922 27 N 1 ZZX 0.778001 0.189274 -0.043294 -0.796025 -2.151367 28 N 1 ZZY 0.931010 0.567838 0.033196 -2.483511 0.234380 29 N 1 XYZ -0.170503 0.354926 -0.738996 0.007430 -0.018930 30 H 2 S 0.797311 -0.065191 0.440657 -0.089939 0.010539 31 H 2 S 0.082971 -0.006842 1.187226 -0.063881 0.007500 32 H 2 S 0.101448 -0.008287 -0.037382 -0.045983 0.005387 33 H 2 X 0.282839 0.098403 0.369035 -0.071101 0.013072 34 H 2 Y 0.504630 -0.040060 0.573139 -0.098282 0.011569 35 H 2 Z -0.428996 0.112732 -0.586788 0.114071 -0.010342 36 H 3 S -0.455145 -0.658049 0.441021 0.054088 0.072655 37 H 3 S -0.046976 -0.068389 1.187413 0.038266 0.051543 38 H 3 S -0.057937 -0.083711 -0.037362 0.027648 0.037128 39 H 3 X 0.194554 0.346295 -0.429629 -0.043830 -0.056507 40 H 3 Y 0.333373 0.279458 -0.531349 -0.055929 -0.082662 41 H 3 Z 0.183754 0.402194 -0.585322 -0.070586 -0.089788 42 H 4 S -0.342243 0.723264 0.441115 0.035841 -0.083193 43 H 4 S -0.035266 0.075021 1.187461 0.025326 -0.058960 44 H 4 S -0.043566 0.092016 -0.037358 0.018320 -0.042511 45 H 4 X -0.166343 0.548709 0.719264 0.056428 -0.122740 46 H 4 Y 0.280543 -0.320615 -0.519867 -0.034454 0.091457 47 H 4 Z -0.076946 0.162235 0.148498 0.007010 -0.016317 46 47 11.9979 40.8348 A A 1 N 1 S -0.006691 -2.223675 2 N 1 S -0.021765 2.632190 3 N 1 X 1.631208 -0.017690 4 N 1 Y -1.184545 0.012838 5 N 1 Z -2.534807 0.027491 6 N 1 S 0.141598 -1.107815 7 N 1 X -5.415930 0.062398 8 N 1 Y 3.932903 -0.045271 9 N 1 Z 8.416061 -0.096977 10 N 1 S -0.592968 -0.129186 11 N 1 X 0.213811 -0.030892 12 N 1 Y -0.155194 0.022410 13 N 1 Z -0.332275 0.048012 14 N 1 XX -0.107220 0.608076 15 N 1 YY -0.110105 0.611238 16 N 1 ZZ -0.098466 0.598584 17 N 1 XY -0.005108 0.005597 18 N 1 XZ -0.011084 0.012032 19 N 1 YZ 0.007963 -0.008708 20 N 1 XXX 3.009855 -0.089294 21 N 1 YYY -2.162245 0.049747 22 N 1 ZZZ -4.650842 0.123334 23 N 1 XXY -1.021513 0.057285 24 N 1 XXZ -2.074281 0.051810 25 N 1 YYX 1.363147 -0.050931 26 N 1 YYZ -2.121769 0.081382 27 N 1 ZZX 1.314400 -0.021445 28 N 1 ZZY -0.954314 0.015430 29 N 1 XYZ -0.083105 0.051741 30 H 2 S 0.058122 -0.040159 31 H 2 S 0.273475 -0.143857 32 H 2 S 0.013849 0.046190 33 H 2 X 0.069210 -0.054184 34 H 2 Y 0.128601 -0.082208 35 H 2 Z -0.110382 0.086125 36 H 3 S 0.058212 -0.040185 37 H 3 S 0.273545 -0.143890 38 H 3 S 0.013877 0.046202 39 H 3 X -0.100656 0.061228 40 H 3 Y -0.106304 0.077397 41 H 3 Z -0.110112 0.085905 42 H 4 S 0.058233 -0.040192 43 H 4 S 0.273561 -0.143899 44 H 4 S 0.013883 0.046206 45 H 4 X 0.143746 -0.104784 46 H 4 Y -0.103868 0.075736 47 H 4 Z 0.045989 -0.020130 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.11 TOTAL CPU TIME = 5.7 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 7.0 SECONDS, CPU UTILIZATION IS 81.39% ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -98.0465585801 TWO ELECTRON ENERGY = 30.7284092040 NUCLEAR REPULSION ENERGY = 11.1302773371 ------------------ TOTAL ENERGY = -56.1878720390 ELECTRON-ELECTRON POTENTIAL ENERGY = 30.7284092040 NUCLEUS-ELECTRON POTENTIAL ENERGY = -153.9162896006 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 11.1302773371 ------------------ TOTAL POTENTIAL ENERGY = -112.0576030596 TOTAL KINETIC ENERGY = 55.8697310205 VIRIAL RATIO (V/T) = 2.0056943360 --------------------------------------- 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 1.999882 1.473641 1.132103 1.132098 1.812166 2 0.000039 0.175424 0.018939 0.559689 0.062625 3 0.000039 0.175463 0.358506 0.220085 0.062606 4 0.000039 0.175472 0.490451 0.088128 0.062603 5 0.000000 0.000000 0.000000 0.000000 0.000000 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 N 1 S 1.09495 1.04013 2 N 1 S 0.89981 0.92202 3 N 1 X 0.22865 0.21618 4 N 1 Y 0.22049 0.20803 5 N 1 Z 0.25303 0.24036 6 N 1 S 0.88842 0.50772 7 N 1 X 0.53264 0.31403 8 N 1 Y 0.51885 0.30422 9 N 1 Z 0.57385 0.34170 10 N 1 S 0.77520 0.39998 11 N 1 X 0.46155 0.41863 12 N 1 Y 0.42369 0.39656 13 N 1 Z 0.57469 0.48407 14 N 1 XX 0.00764 0.17702 15 N 1 YY 0.00669 0.17487 16 N 1 ZZ 0.00433 0.17452 17 N 1 XY 0.00835 0.01474 18 N 1 XZ 0.00497 0.00793 19 N 1 YZ 0.00891 0.01473 20 N 1 XXX 0.01214 0.19199 21 N 1 YYY 0.01116 0.17975 22 N 1 ZZZ 0.00949 0.20621 23 N 1 XXY 0.00597 0.09966 24 N 1 XXZ 0.00383 0.09786 25 N 1 YYX 0.00601 0.10210 26 N 1 YYZ 0.00636 0.10863 27 N 1 ZZX 0.00300 0.09004 28 N 1 ZZY 0.00457 0.09829 29 N 1 XYZ 0.00065 0.00198 30 H 2 S 0.24224 0.22500 31 H 2 S 0.44597 0.36820 32 H 2 S 0.08944 0.15626 33 H 2 X 0.01118 0.02065 34 H 2 Y 0.01256 0.02220 35 H 2 Z 0.01533 0.02890 36 H 3 S 0.24226 0.22484 37 H 3 S 0.44596 0.36817 38 H 3 S 0.08941 0.15628 39 H 3 X 0.01083 0.02028 40 H 3 Y 0.01293 0.02259 41 H 3 Z 0.01531 0.02876 42 H 4 S 0.24227 0.22739 43 H 4 S 0.44595 0.36926 44 H 4 S 0.08940 0.15628 45 H 4 X 0.01673 0.02854 46 H 4 Y 0.01276 0.02273 47 H 4 Z 0.00958 0.01975 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 6.5151005 2 0.3449228 0.5499312 3 0.3449315 -0.0390689 0.5499054 4 0.3449350 -0.0390679 -0.0390680 0.5498942 5 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 N 7.549890 -0.549890 7.533911 -0.533911 2 H 0.816717 0.183283 0.821216 0.178784 3 H 0.816700 0.183300 0.820918 0.179082 4 H 0.816693 0.183307 0.823955 0.176045 5 X 0.000000 0.000000 0.000000 0.000000 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 1.095 0.959 1 3 1.095 0.959 1 4 1.095 0.959 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 N 2.876 2.876 0.000 2 H 0.959 0.959 0.000 3 H 0.959 0.959 0.000 4 H 0.959 0.959 0.000 5 X 0.000 0.000 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.785952 1.312839 -1.241281 0.00 (A.U.) DX DY DZ /D/ (DEBYE) -1.114664 0.808619 1.732409 2.213048 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 5.7 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 7.0 SECONDS, CPU UTILIZATION IS 81.53% ---- SURFACE MAPPING GEOMETRY ---- COORD 1= 0.950 COORD 2= 0.000 HAS ENERGY VALUE -56.187872 N 0.46689 0.65774 -0.73610 H 0.00210 -0.00410 0.00200 H 0.95080 1.30790 0.00000 H -0.41360 1.29420 -0.87150 0.75387 0.44960 -1.18213 ---------------------------------- ... DONE WITH POTENTIAL SURFACE SCAN ... STEP CPU TIME = 0.00 TOTAL CPU TIME = 5.7 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 7.0 SECONDS, CPU UTILIZATION IS 81.53% 440000 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Fri Jul 10 17:59:53 2009 DDI: 263016 bytes (0.3 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 4.222358 + 1.527767 = 5.750125 ---------------------------------------- ddikick.x: exited gracefully. unset echo ----- accounting info ----- Fri Jul 10 17:59:56 CDT 2009 Files used on the master node maputo.ks.uiuc.edu were: -rw-r--r-- 1 saam tbres 732170 Jul 10 17:59 /tmp/gamess/ammonia_inversion.dat -rw-r--r-- 1 saam tbres 592 Jul 10 17:59 /tmp/gamess/ammonia_inversion.F05 -rw-r--r-- 1 saam tbres 6660592 Jul 10 17:59 /tmp/gamess/ammonia_inversion.F08 -rw-r--r-- 1 saam tbres 892464 Jul 10 17:59 /tmp/gamess/ammonia_inversion.F10 0.227u 0.500s 0:12.03 5.9% 0+0k 0+0io 0pf+0w